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 2gwc_1_E DATA FIRST_RESID 79 DATA SEQUENCE EPLTREDLIA YLASGCKSKE KWRIGTEHEK FGFEVNTLRP XKYDQIAELL DATA SEQUENCE NSIAERFEWE KVXEGDKIIG LKQGKQSISL EPGGQFELSG APLETLHQTc DATA SEQUENCE AEVNSHLYQV KAVAEEXGIG FLGXGFQPKW RREDIPTXPK GRYDIXRNYX DATA SEQUENCE PKVGSLGLDX XLRTCTVQVN LDFSSEADXI RKFRAGLALQ PIATALFANS DATA SEQUENCE PFTEGKPNGF LSXRSHIWTD TDKDRTGXLP FVFDDSFGFE QYVDYALDVP DATA SEQUENCE XYFAYRNGKY VDcTGXTFRQ FLAGKLPcLP GELPTYNDWE NHLTTIFPEV DATA SEQUENCE RLKRYXEXRG ADGGPWRRLc ALPAFWVGLL YDEDVLQSVL DLTADWTPAE DATA SEQUENCE REXLRNKVPV TGLKTPFRDG LLKHVAEDVL KLAKDGLERR GYKEVGFLNA DATA SEQUENCE VTEVVRTGVT PAENLLEXYN GEWGQSVDPV FQELLY 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 79 E HA 0.000 nan 4.350 nan 0.000 0.291 79 E C 0.000 176.558 176.600 -0.070 0.000 1.382 79 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 79 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 80 P HA -0.004 nan 4.420 nan 0.000 0.266 80 P C -0.169 177.038 177.300 -0.156 0.000 1.180 80 P CA 0.115 63.139 63.100 -0.127 0.000 0.765 80 P CB 0.457 32.089 31.700 -0.114 0.000 0.806 81 L N 1.508 122.592 121.223 -0.232 0.000 2.461 81 L HA 0.170 4.257 4.340 -0.421 0.000 0.272 81 L C 1.454 178.200 176.870 -0.207 0.000 1.197 81 L CA 0.052 54.732 54.840 -0.266 0.000 0.836 81 L CB 0.151 41.959 42.059 -0.418 0.000 1.105 81 L HN 0.636 nan 8.230 nan 0.000 0.477 82 T N -1.275 113.178 114.554 -0.168 0.000 2.927 82 T HA 0.294 4.391 4.350 -0.421 0.000 0.286 82 T C 0.874 175.473 174.700 -0.169 0.000 1.040 82 T CA -0.870 61.146 62.100 -0.141 0.000 1.010 82 T CB 1.762 70.577 68.868 -0.088 0.000 1.177 82 T HN 0.622 nan 8.240 nan 0.000 0.546 83 R N 0.192 120.605 120.500 -0.145 0.000 2.105 83 R HA -0.153 3.935 4.340 -0.421 0.000 0.239 83 R C 2.174 178.414 176.300 -0.100 0.000 1.135 83 R CA 2.008 58.018 56.100 -0.151 0.000 0.967 83 R CB -0.347 29.898 30.300 -0.092 0.000 0.861 83 R HN 0.901 nan 8.270 nan 0.000 0.442 84 E N 0.053 120.219 120.200 -0.057 0.000 2.110 84 E HA -0.203 3.894 4.350 -0.421 0.000 0.193 84 E C 1.103 177.703 176.600 0.001 0.000 0.988 84 E CA 1.591 57.981 56.400 -0.017 0.000 0.804 84 E CB 0.040 29.733 29.700 -0.011 0.000 0.745 84 E HN 0.414 nan 8.360 nan 0.000 0.458 85 D N 0.493 120.887 120.400 -0.010 0.000 2.144 85 D HA -0.145 4.242 4.640 -0.421 0.000 0.200 85 D C 2.156 178.531 176.300 0.126 0.000 0.978 85 D CA 0.776 54.822 54.000 0.077 0.000 0.833 85 D CB -0.114 40.710 40.800 0.041 0.000 0.961 85 D HN 0.306 nan 8.370 nan 0.000 0.470 86 L N 0.526 121.695 121.223 -0.089 0.000 2.093 86 L HA -0.103 3.985 4.340 -0.421 0.000 0.208 86 L C 2.563 179.531 176.870 0.163 0.000 1.085 86 L CA 0.655 55.362 54.840 -0.222 0.000 0.755 86 L CB -0.360 41.178 42.059 -0.868 0.000 0.904 86 L HN -0.010 nan 8.230 nan 0.000 0.435 87 I N 0.266 120.892 120.570 0.094 0.000 2.202 87 I HA -0.248 3.669 4.170 -0.421 0.000 0.242 87 I C 2.827 178.948 176.117 0.008 0.000 1.091 87 I CA 1.193 62.561 61.300 0.114 0.000 1.368 87 I CB -0.428 37.624 38.000 0.088 0.000 1.058 87 I HN 0.176 nan 8.210 nan 0.000 0.410 88 A N -0.010 122.825 122.820 0.025 0.000 1.972 88 A HA -0.271 3.797 4.320 -0.421 0.000 0.219 88 A C 2.275 179.840 177.584 -0.032 0.000 1.169 88 A CA 1.342 53.361 52.037 -0.029 0.000 0.635 88 A CB -0.970 18.042 19.000 0.019 0.000 0.810 88 A HN 0.531 nan 8.150 nan 0.000 0.446 89 Y N 0.686 120.980 120.300 -0.010 0.000 2.128 89 Y HA -0.226 4.070 4.550 -0.423 0.000 0.284 89 Y C 1.961 177.837 175.900 -0.039 0.000 1.154 89 Y CA 2.014 60.107 58.100 -0.011 0.000 1.149 89 Y CB -0.328 38.280 38.460 0.247 0.000 0.976 89 Y HN 0.229 nan 8.280 nan 0.000 0.505 90 L N -0.368 120.844 121.223 -0.019 0.000 2.017 90 L HA -0.229 3.859 4.340 -0.421 0.000 0.208 90 L C 2.763 179.334 176.870 -0.498 0.000 1.073 90 L CA 1.299 56.027 54.840 -0.186 0.000 0.745 90 L CB -1.118 40.938 42.059 -0.004 0.000 0.894 90 L HN 0.347 nan 8.230 nan 0.000 0.432 91 A N 0.103 122.394 122.820 -0.882 0.000 2.070 91 A HA -0.185 3.883 4.320 -0.421 0.000 0.220 91 A C 2.438 179.854 177.584 -0.280 0.000 1.159 91 A CA 1.630 53.145 52.037 -0.870 0.000 0.656 91 A CB -0.597 17.986 19.000 -0.696 0.000 0.800 91 A HN 0.555 nan 8.150 nan 0.000 0.453 92 S N -0.572 114.966 115.700 -0.270 0.000 2.500 92 S HA 0.031 4.248 4.470 -0.421 0.000 0.239 92 S C 1.760 176.238 174.600 -0.204 0.000 0.989 92 S CA 1.069 59.142 58.200 -0.213 0.000 0.951 92 S CB -0.782 62.263 63.200 -0.258 0.000 0.759 92 S HN 0.630 nan 8.310 nan 0.000 0.523 93 G N 0.330 108.998 108.800 -0.219 0.000 2.598 93 G HA2 -0.003 3.704 3.960 -0.421 0.000 0.215 93 G HA3 -0.003 3.704 3.960 -0.421 0.000 0.215 93 G C 0.508 175.174 174.900 -0.390 0.000 1.131 93 G CA 0.121 45.036 45.100 -0.308 0.000 0.785 93 G HN 0.589 nan 8.290 nan 0.000 0.539 94 C N 1.765 120.996 119.300 -0.116 0.000 2.590 94 C HA 0.434 4.641 4.460 -0.421 0.000 0.411 94 C C 0.671 175.653 174.990 -0.012 0.000 1.420 94 C CA -0.350 58.679 59.018 0.019 0.000 1.643 94 C CB -1.121 26.744 27.740 0.208 0.000 2.528 94 C HN 0.595 nan 8.230 nan 0.000 0.606 95 K N 1.915 122.346 120.400 0.052 0.000 2.508 95 K HA 0.605 4.673 4.320 -0.421 0.000 0.260 95 K C -0.601 176.106 176.600 0.178 0.000 0.949 95 K CA -0.408 55.934 56.287 0.093 0.000 0.834 95 K CB 1.200 33.739 32.500 0.066 0.000 1.365 95 K HN 0.551 nan 8.250 nan 0.000 0.437 96 S N 0.535 116.241 115.700 0.010 0.000 2.579 96 S HA 0.025 4.243 4.470 -0.421 0.000 0.275 96 S C 1.044 175.351 174.600 -0.488 0.000 1.345 96 S CA -0.427 57.688 58.200 -0.143 0.000 1.031 96 S CB 1.512 64.635 63.200 -0.128 0.000 0.892 96 S HN 0.880 nan 8.310 nan 0.000 0.529 97 K N 1.284 121.157 120.400 -0.878 0.000 2.113 97 K HA -0.209 3.858 4.320 -0.421 0.000 0.208 97 K C 2.094 178.099 176.600 -0.992 0.000 1.047 97 K CA 1.765 57.003 56.287 -1.749 0.000 0.928 97 K CB -0.251 31.426 32.500 -1.373 0.000 0.716 97 K HN 0.835 nan 8.250 nan 0.000 0.446 98 E N 1.142 121.039 120.200 -0.506 0.000 2.333 98 E HA -0.213 3.884 4.350 -0.421 0.000 0.198 98 E C 0.842 177.342 176.600 -0.167 0.000 1.007 98 E CA 1.335 57.577 56.400 -0.264 0.000 0.845 98 E CB 0.017 29.617 29.700 -0.167 0.000 0.766 98 E HN 0.343 nan 8.360 nan 0.000 0.507 99 K N -0.217 120.081 120.400 -0.170 0.000 2.404 99 K HA 0.078 4.146 4.320 -0.421 0.000 0.194 99 K C -0.209 176.455 176.600 0.106 0.000 1.023 99 K CA -0.376 55.893 56.287 -0.030 0.000 1.094 99 K CB 0.159 32.651 32.500 -0.013 0.000 0.841 99 K HN 0.024 nan 8.250 nan 0.000 0.523 100 W N 2.377 123.601 121.300 -0.128 0.000 2.216 100 W HA 0.151 4.572 4.660 -0.398 0.000 0.326 100 W C 0.741 177.254 176.519 -0.010 0.000 1.319 100 W CA -0.552 56.707 57.345 -0.143 0.000 1.213 100 W CB 0.236 29.423 29.460 -0.456 0.000 1.171 100 W HN -0.080 nan 8.180 nan 0.000 0.557 101 R N 2.302 122.972 120.500 0.284 0.000 2.930 101 R HA 0.658 4.746 4.340 -0.421 0.000 0.257 101 R C -0.917 175.496 176.300 0.188 0.000 1.107 101 R CA -1.434 54.782 56.100 0.193 0.000 0.999 101 R CB 1.234 31.570 30.300 0.059 0.000 1.209 101 R HN 0.398 nan 8.270 nan 0.000 0.486 102 I N 0.296 120.911 120.570 0.076 0.000 2.410 102 I HA 0.400 4.318 4.170 -0.421 0.000 0.286 102 I C 0.307 176.385 176.117 -0.066 0.000 1.009 102 I CA -0.669 60.623 61.300 -0.013 0.000 1.111 102 I CB 2.190 40.182 38.000 -0.013 0.000 1.262 102 I HN 0.546 nan 8.210 nan 0.000 0.443 103 G N 3.659 112.389 108.800 -0.117 0.000 2.416 103 G HA2 0.657 4.365 3.960 -0.421 0.000 0.324 103 G HA3 0.657 4.365 3.960 -0.421 0.000 0.324 103 G C -0.724 174.112 174.900 -0.107 0.000 1.194 103 G CA -0.279 44.740 45.100 -0.136 0.000 0.922 103 G HN 0.430 nan 8.290 nan 0.000 0.467 104 T N 2.159 116.671 114.554 -0.070 0.000 2.807 104 T HA 0.513 4.610 4.350 -0.421 0.000 0.279 104 T C -0.495 174.198 174.700 -0.011 0.000 0.993 104 T CA -0.494 61.589 62.100 -0.029 0.000 0.970 104 T CB 1.897 70.762 68.868 -0.005 0.000 0.950 104 T HN 0.571 nan 8.240 nan 0.000 0.441 105 E N 1.800 122.002 120.200 0.004 0.000 2.256 105 E HA 0.591 4.688 4.350 -0.421 0.000 0.267 105 E C -0.928 175.720 176.600 0.079 0.000 0.892 105 E CA -1.036 55.358 56.400 -0.010 0.000 0.775 105 E CB 1.949 31.629 29.700 -0.034 0.000 1.207 105 E HN 0.891 nan 8.360 nan 0.000 0.420 106 H N -0.849 118.196 119.070 -0.041 0.000 3.037 106 H HA 0.542 4.841 4.556 -0.428 0.000 0.355 106 H C -1.336 173.984 175.328 -0.014 0.000 1.263 106 H CA -0.998 55.048 56.048 -0.004 0.000 1.129 106 H CB 1.392 31.174 29.762 0.032 0.000 1.861 106 H HN 0.296 nan 8.280 nan 0.000 0.546 107 E N 1.098 121.327 120.200 0.047 0.000 2.256 107 E HA 0.486 4.584 4.350 -0.421 0.000 0.267 107 E C -1.162 175.496 176.600 0.096 0.000 0.892 107 E CA -1.264 55.128 56.400 -0.014 0.000 0.775 107 E CB 2.556 32.221 29.700 -0.059 0.000 1.207 107 E HN 0.564 nan 8.360 nan 0.000 0.420 108 K N 1.385 121.859 120.400 0.125 0.000 2.426 108 K HA 0.457 4.524 4.320 -0.421 0.000 0.251 108 K C -1.223 175.530 176.600 0.256 0.000 0.941 108 K CA -0.814 55.645 56.287 0.287 0.000 0.808 108 K CB 1.528 34.324 32.500 0.493 0.000 1.265 108 K HN 0.245 nan 8.250 nan 0.000 0.432 109 F N 1.153 121.393 119.950 0.484 0.000 2.424 109 F HA 0.327 4.603 4.527 -0.417 0.000 0.356 109 F C 1.193 177.214 175.800 0.369 0.000 1.110 109 F CA -0.232 57.996 58.000 0.380 0.000 1.161 109 F CB 1.125 40.302 39.000 0.294 0.000 1.115 109 F HN 0.597 nan 8.300 nan 0.000 0.507 110 G N 3.439 112.403 108.800 0.273 0.000 2.377 110 G HA2 0.562 4.269 3.960 -0.421 0.000 0.299 110 G HA3 0.562 4.269 3.960 -0.421 0.000 0.299 110 G C -1.444 173.434 174.900 -0.036 0.000 1.150 110 G CA -0.405 44.426 45.100 -0.449 0.000 0.847 110 G HN 0.587 nan 8.290 nan 0.000 0.501 111 F N -1.099 118.696 119.950 -0.258 0.000 2.654 111 F HA 0.587 4.861 4.527 -0.423 0.000 0.308 111 F C -0.458 175.250 175.800 -0.153 0.000 1.108 111 F CA -1.501 56.439 58.000 -0.100 0.000 0.957 111 F CB 1.211 40.269 39.000 0.095 0.000 1.309 111 F HN 0.428 nan 8.300 nan 0.000 0.446 112 E N 1.814 122.010 120.200 -0.007 0.000 2.324 112 E HA 0.182 4.280 4.350 -0.421 0.000 0.271 112 E C 0.607 177.249 176.600 0.069 0.000 1.028 112 E CA -0.327 56.030 56.400 -0.072 0.000 0.890 112 E CB 2.038 31.707 29.700 -0.051 0.000 1.004 112 E HN 0.646 nan 8.360 nan 0.000 0.431 113 V N 3.959 123.837 119.914 -0.060 0.000 2.392 113 V HA -0.291 3.576 4.120 -0.421 0.000 0.249 113 V C 1.539 177.684 176.094 0.086 0.000 1.059 113 V CA 1.683 64.033 62.300 0.082 0.000 1.051 113 V CB -0.367 31.441 31.823 -0.024 0.000 0.658 113 V HN 0.622 nan 8.190 nan 0.000 0.455 114 N N 0.109 118.819 118.700 0.017 0.000 2.336 114 N HA -0.065 4.422 4.740 -0.421 0.000 0.177 114 N C 1.938 177.437 175.510 -0.018 0.000 1.018 114 N CA 1.743 54.790 53.050 -0.005 0.000 0.878 114 N CB -0.090 38.387 38.487 -0.017 0.000 0.997 114 N HN 0.676 nan 8.380 nan 0.000 0.433 115 T N -1.490 113.059 114.554 -0.009 0.000 3.022 115 T HA 0.284 4.382 4.350 -0.421 0.000 0.250 115 T C 1.123 175.832 174.700 0.016 0.000 1.060 115 T CA -0.075 62.025 62.100 0.001 0.000 1.013 115 T CB 0.146 69.013 68.868 -0.002 0.000 0.982 115 T HN 0.153 nan 8.240 nan 0.000 0.508 116 L N -1.006 120.197 121.223 -0.034 0.000 4.884 116 L HA -0.184 3.903 4.340 -0.421 0.000 0.430 116 L C 0.496 177.440 176.870 0.124 0.000 1.087 116 L CA 0.227 54.928 54.840 -0.232 0.000 1.033 116 L CB -1.676 39.921 42.059 -0.770 0.000 2.030 116 L HN 0.348 nan 8.230 nan 0.000 0.762 117 R N 1.157 121.711 120.500 0.090 0.000 2.590 117 R HA 0.221 4.309 4.340 -0.421 0.000 0.274 117 R C -1.816 174.396 176.300 -0.147 0.000 1.061 117 R CA -1.183 54.789 56.100 -0.214 0.000 1.081 117 R CB 0.280 30.419 30.300 -0.268 0.000 0.984 117 R HN -0.050 nan 8.270 nan 0.000 0.448 121 Y N 2.574 122.881 120.300 0.013 0.000 2.181 121 Y HA -0.250 4.047 4.550 -0.422 0.000 0.288 121 Y C 1.972 177.888 175.900 0.027 0.000 1.146 121 Y CA 2.740 60.860 58.100 0.034 0.000 1.164 121 Y CB -0.040 38.441 38.460 0.035 0.000 0.982 121 Y HN 0.797 nan 8.280 nan 0.000 0.515 122 D N -0.359 119.920 120.400 -0.202 0.000 2.178 122 D HA -0.236 4.152 4.640 -0.421 0.000 0.201 122 D C 1.596 177.748 176.300 -0.247 0.000 0.980 122 D CA 1.785 55.636 54.000 -0.248 0.000 0.842 122 D CB -0.593 40.169 40.800 -0.064 0.000 0.948 122 D HN 0.582 nan 8.370 nan 0.000 0.472 123 Q N 0.006 119.697 119.800 -0.181 0.000 2.123 123 Q HA 0.040 4.127 4.340 -0.421 0.000 0.199 123 Q C 2.695 178.599 176.000 -0.160 0.000 0.966 123 Q CA 0.762 56.474 55.803 -0.151 0.000 0.845 123 Q CB 0.055 28.716 28.738 -0.128 0.000 0.907 123 Q HN 0.363 nan 8.270 nan 0.000 0.439 124 I N 0.903 121.371 120.570 -0.170 0.000 2.226 124 I HA -0.295 3.622 4.170 -0.421 0.000 0.245 124 I C 2.435 178.475 176.117 -0.128 0.000 1.100 124 I CA 1.058 62.317 61.300 -0.070 0.000 1.374 124 I CB -0.385 37.649 38.000 0.058 0.000 1.057 124 I HN 0.171 nan 8.210 nan 0.000 0.413 125 A N 0.205 122.783 122.820 -0.404 0.000 1.902 125 A HA -0.272 3.795 4.320 -0.421 0.000 0.217 125 A C 2.321 179.828 177.584 -0.128 0.000 1.181 125 A CA 1.960 53.812 52.037 -0.308 0.000 0.623 125 A CB -0.663 18.039 19.000 -0.497 0.000 0.818 125 A HN 0.513 nan 8.150 nan 0.000 0.443 126 E N -0.560 119.560 120.200 -0.134 0.000 2.051 126 E HA -0.218 3.880 4.350 -0.421 0.000 0.192 126 E C 1.919 178.491 176.600 -0.047 0.000 0.991 126 E CA 1.424 57.777 56.400 -0.078 0.000 0.799 126 E CB -0.223 29.427 29.700 -0.084 0.000 0.748 126 E HN 0.439 nan 8.360 nan 0.000 0.449 127 L N 0.950 122.144 121.223 -0.048 0.000 1.989 127 L HA -0.184 3.903 4.340 -0.421 0.000 0.211 127 L C 2.234 179.130 176.870 0.044 0.000 1.071 127 L CA 1.664 56.492 54.840 -0.021 0.000 0.749 127 L CB -0.532 41.489 42.059 -0.064 0.000 0.890 127 L HN 0.237 nan 8.230 nan 0.000 0.431 128 L N -0.539 120.737 121.223 0.088 0.000 2.017 128 L HA -0.249 3.839 4.340 -0.421 0.000 0.208 128 L C 2.241 179.133 176.870 0.036 0.000 1.073 128 L CA 1.966 56.852 54.840 0.076 0.000 0.745 128 L CB -0.791 41.314 42.059 0.076 0.000 0.894 128 L HN 0.405 nan 8.230 nan 0.000 0.432 129 N N -0.855 117.861 118.700 0.026 0.000 2.104 129 N HA -0.169 4.319 4.740 -0.421 0.000 0.190 129 N C 1.930 177.456 175.510 0.026 0.000 1.024 129 N CA 1.476 54.541 53.050 0.027 0.000 0.853 129 N CB -0.025 38.469 38.487 0.011 0.000 1.008 129 N HN 0.163 nan 8.380 nan 0.000 0.424 130 S N 0.553 116.260 115.700 0.013 0.000 2.368 130 S HA -0.022 4.196 4.470 -0.421 0.000 0.224 130 S C 1.945 176.567 174.600 0.036 0.000 1.029 130 S CA 0.709 58.911 58.200 0.004 0.000 0.988 130 S CB -0.205 62.990 63.200 -0.009 0.000 0.838 130 S HN 0.246 nan 8.310 nan 0.000 0.462 131 I N 1.842 122.460 120.570 0.079 0.000 2.208 131 I HA -0.251 3.666 4.170 -0.421 0.000 0.245 131 I C 2.683 178.935 176.117 0.226 0.000 1.097 131 I CA 1.186 62.595 61.300 0.180 0.000 1.363 131 I CB -0.478 37.528 38.000 0.009 0.000 1.051 131 I HN 0.266 nan 8.210 nan 0.000 0.413 132 A N 0.020 122.929 122.820 0.147 0.000 1.902 132 A HA -0.264 3.803 4.320 -0.421 0.000 0.217 132 A C 2.309 180.012 177.584 0.198 0.000 1.181 132 A CA 1.989 54.170 52.037 0.241 0.000 0.623 132 A CB -0.587 18.512 19.000 0.165 0.000 0.818 132 A HN 0.476 nan 8.150 nan 0.000 0.443 133 E N -0.696 119.560 120.200 0.093 0.000 2.046 133 E HA -0.126 3.972 4.350 -0.421 0.000 0.190 133 E C 2.377 178.956 176.600 -0.035 0.000 0.982 133 E CA 0.727 57.145 56.400 0.030 0.000 0.800 133 E CB -0.042 29.657 29.700 -0.002 0.000 0.756 133 E HN 0.539 nan 8.360 nan 0.000 0.449 134 R N -0.828 119.584 120.500 -0.147 0.000 2.075 134 R HA -0.072 4.015 4.340 -0.421 0.000 0.232 134 R C 1.092 177.103 176.300 -0.481 0.000 1.126 134 R CA 1.061 56.881 56.100 -0.467 0.000 0.963 134 R CB 0.034 29.753 30.300 -0.969 0.000 0.858 134 R HN 0.190 nan 8.270 nan 0.000 0.435 135 F N 0.244 120.317 119.950 0.206 0.000 2.683 135 F HA 0.240 4.516 4.527 -0.419 0.000 0.306 135 F C -0.396 175.556 175.800 0.253 0.000 1.102 135 F CA -0.569 57.590 58.000 0.266 0.000 1.244 135 F CB 0.200 39.437 39.000 0.395 0.000 1.029 135 F HN -0.099 nan 8.300 nan 0.000 0.545 136 E N -0.426 119.965 120.200 0.318 0.000 2.313 136 E HA -0.227 3.870 4.350 -0.421 0.000 0.190 136 E C -1.382 175.285 176.600 0.111 0.000 1.406 136 E CA 0.138 56.638 56.400 0.167 0.000 0.668 136 E CB -1.311 28.425 29.700 0.060 0.000 1.135 136 E HN 0.354 nan 8.360 nan 0.000 0.375 137 W N 0.962 122.316 121.300 0.090 0.000 2.627 137 W HA 0.340 4.745 4.660 -0.425 0.000 0.339 137 W C 0.597 177.146 176.519 0.049 0.000 1.058 137 W CA -0.651 56.736 57.345 0.070 0.000 1.223 137 W CB 0.861 30.370 29.460 0.082 0.000 1.389 137 W HN 0.119 nan 8.180 nan 0.000 0.541 138 E N 3.205 123.556 120.200 0.252 0.000 2.289 138 E HA 0.126 4.224 4.350 -0.421 0.000 0.278 138 E C -0.494 176.212 176.600 0.177 0.000 1.032 138 E CA -0.268 56.230 56.400 0.163 0.000 0.854 138 E CB 0.645 30.404 29.700 0.099 0.000 1.046 138 E HN 0.346 nan 8.360 nan 0.000 0.409 139 K N 2.748 123.225 120.400 0.128 0.000 2.322 139 K HA 0.214 4.281 4.320 -0.421 0.000 0.283 139 K C -0.273 176.376 176.600 0.082 0.000 1.042 139 K CA -0.486 55.862 56.287 0.102 0.000 0.958 139 K CB 1.437 33.988 32.500 0.084 0.000 0.984 139 K HN 0.277 nan 8.250 nan 0.000 0.473 143 G N 4.785 113.606 108.800 0.035 0.000 2.591 143 G HA2 -0.398 3.310 3.960 -0.421 0.000 0.298 143 G HA3 -0.398 3.310 3.960 -0.421 0.000 0.298 143 G C 0.559 175.478 174.900 0.031 0.000 1.195 143 G CA 0.618 45.733 45.100 0.025 0.000 0.989 143 G HN 0.828 nan 8.290 nan 0.000 0.551 144 D N 1.042 121.460 120.400 0.029 0.000 2.340 144 D HA 0.132 4.520 4.640 -0.421 0.000 0.217 144 D C 0.234 176.572 176.300 0.063 0.000 1.081 144 D CA 0.342 54.367 54.000 0.041 0.000 0.842 144 D CB 0.154 40.975 40.800 0.036 0.000 0.934 144 D HN 0.307 nan 8.370 nan 0.000 0.511 145 K N 1.407 121.842 120.400 0.059 0.000 2.265 145 K HA 0.326 4.393 4.320 -0.421 0.000 0.267 145 K C 0.003 176.682 176.600 0.130 0.000 0.994 145 K CA -0.909 55.442 56.287 0.107 0.000 0.860 145 K CB 2.480 34.971 32.500 -0.014 0.000 1.099 145 K HN 0.181 nan 8.250 nan 0.000 0.448 146 I N 4.642 125.325 120.570 0.189 0.000 2.533 146 I HA -0.022 3.895 4.170 -0.421 0.000 0.284 146 I C 0.822 177.065 176.117 0.210 0.000 1.109 146 I CA 0.139 61.533 61.300 0.156 0.000 1.412 146 I CB 0.328 38.398 38.000 0.117 0.000 1.396 146 I HN 0.663 nan 8.210 nan 0.000 0.543 147 I N 4.944 125.590 120.570 0.126 0.000 4.338 147 I HA 0.653 4.571 4.170 -0.421 0.000 0.329 147 I C 0.448 176.593 176.117 0.046 0.000 1.378 147 I CA -0.138 61.230 61.300 0.114 0.000 1.170 147 I CB 0.352 38.379 38.000 0.045 0.000 1.206 147 I HN 0.588 nan 8.210 nan 0.000 0.432 148 G N 1.092 109.905 108.800 0.021 0.000 2.430 148 G HA2 0.641 4.349 3.960 -0.421 0.000 0.300 148 G HA3 0.641 4.349 3.960 -0.421 0.000 0.300 148 G C -2.045 172.843 174.900 -0.019 0.000 1.330 148 G CA -0.729 44.344 45.100 -0.046 0.000 0.813 148 G HN 0.062 nan 8.290 nan 0.000 0.487 149 L N -0.557 120.646 121.223 -0.033 0.000 2.415 149 L HA 0.749 4.836 4.340 -0.421 0.000 0.256 149 L C -0.591 176.438 176.870 0.265 0.000 1.010 149 L CA -0.940 53.957 54.840 0.095 0.000 0.826 149 L CB 2.904 44.935 42.059 -0.046 0.000 1.405 149 L HN 0.595 nan 8.230 nan 0.000 0.410 150 K N 1.665 122.316 120.400 0.419 0.000 2.468 150 K HA 0.502 4.569 4.320 -0.421 0.000 0.252 150 K C -1.626 175.109 176.600 0.226 0.000 0.932 150 K CA -0.539 55.939 56.287 0.317 0.000 0.794 150 K CB 2.318 34.903 32.500 0.142 0.000 1.241 150 K HN 0.612 nan 8.250 nan 0.000 0.428 151 Q N 3.179 122.927 119.800 -0.087 0.000 2.406 151 Q HA 0.311 4.399 4.340 -0.421 0.000 0.244 151 Q C -0.021 175.785 176.000 -0.323 0.000 0.884 151 Q CA 0.213 55.742 55.803 -0.456 0.000 0.813 151 Q CB 1.340 29.253 28.738 -1.374 0.000 1.368 151 Q HN 0.906 nan 8.270 nan 0.000 0.439 152 G N 3.800 112.487 108.800 -0.190 0.000 2.622 152 G HA2 -0.390 3.317 3.960 -0.421 0.000 0.307 152 G HA3 -0.390 3.317 3.960 -0.421 0.000 0.307 152 G C 0.133 174.980 174.900 -0.089 0.000 1.226 152 G CA 0.593 45.615 45.100 -0.130 0.000 0.997 152 G HN 0.611 nan 8.290 nan 0.000 0.551 153 K N 1.383 121.733 120.400 -0.084 0.000 2.446 153 K HA 0.274 4.341 4.320 -0.421 0.000 0.203 153 K C 0.975 177.547 176.600 -0.047 0.000 1.027 153 K CA 0.175 56.427 56.287 -0.058 0.000 1.166 153 K CB 0.504 32.968 32.500 -0.060 0.000 0.869 153 K HN 0.480 nan 8.250 nan 0.000 0.504 154 Q N -0.018 119.753 119.800 -0.047 0.000 2.257 154 Q HA 0.416 4.503 4.340 -0.421 0.000 0.262 154 Q C -0.706 175.384 176.000 0.150 0.000 0.997 154 Q CA -0.522 55.299 55.803 0.031 0.000 0.873 154 Q CB 2.229 30.993 28.738 0.044 0.000 1.312 154 Q HN -0.053 nan 8.270 nan 0.000 0.450 155 S N 1.186 116.981 115.700 0.158 0.000 2.549 155 S HA 0.583 4.800 4.470 -0.421 0.000 0.280 155 S C -0.901 173.692 174.600 -0.012 0.000 1.109 155 S CA -0.597 57.687 58.200 0.141 0.000 0.905 155 S CB 1.104 64.323 63.200 0.033 0.000 1.081 155 S HN 0.413 nan 8.310 nan 0.000 0.477 156 I N 2.782 123.274 120.570 -0.128 0.000 2.406 156 I HA 0.513 4.430 4.170 -0.421 0.000 0.290 156 I C 0.082 176.014 176.117 -0.309 0.000 0.999 156 I CA -0.167 60.905 61.300 -0.380 0.000 1.124 156 I CB 1.774 39.404 38.000 -0.618 0.000 1.289 156 I HN 0.730 nan 8.210 nan 0.000 0.441 157 S N 6.528 122.033 115.700 -0.325 0.000 2.697 157 S HA 0.799 5.017 4.470 -0.421 0.000 0.289 157 S C -0.963 173.522 174.600 -0.192 0.000 1.149 157 S CA -0.970 57.114 58.200 -0.193 0.000 0.850 157 S CB 1.932 65.082 63.200 -0.082 0.000 1.151 157 S HN 0.423 nan 8.310 nan 0.000 0.491 158 L N 1.190 122.396 121.223 -0.028 0.000 2.346 158 L HA 0.609 4.696 4.340 -0.421 0.000 0.276 158 L C 0.038 177.022 176.870 0.190 0.000 1.006 158 L CA -0.864 54.022 54.840 0.077 0.000 0.817 158 L CB 1.626 43.778 42.059 0.156 0.000 1.272 158 L HN 0.637 nan 8.230 nan 0.000 0.421 159 E N 2.550 122.822 120.200 0.121 0.000 2.351 159 E HA 0.198 4.295 4.350 -0.421 0.000 0.255 159 E C -1.700 174.863 176.600 -0.062 0.000 1.188 159 E CA -1.787 54.626 56.400 0.022 0.000 0.940 159 E CB 0.735 30.406 29.700 -0.048 0.000 1.094 159 E HN 0.308 nan 8.360 nan 0.000 0.474 160 P HA -0.099 nan 4.420 nan 0.000 0.218 160 P C 0.856 178.102 177.300 -0.090 0.000 1.148 160 P CA 1.441 64.249 63.100 -0.487 0.000 0.822 160 P CB 0.205 31.481 31.700 -0.708 0.000 0.784 161 G N -2.155 106.621 108.800 -0.040 0.000 3.284 161 G HA2 0.354 4.061 3.960 -0.421 0.000 0.236 161 G HA3 0.354 4.061 3.960 -0.421 0.000 0.236 161 G C 0.968 175.942 174.900 0.123 0.000 1.158 161 G CA 0.251 45.381 45.100 0.049 0.000 0.774 161 G HN 0.386 nan 8.290 nan 0.000 0.545 162 G N -0.546 108.341 108.800 0.145 0.000 2.157 162 G HA2 -0.261 3.446 3.960 -0.421 0.000 0.248 162 G HA3 -0.261 3.446 3.960 -0.421 0.000 0.248 162 G C 0.306 175.360 174.900 0.256 0.000 0.979 162 G CA 0.009 45.238 45.100 0.215 0.000 0.650 162 G HN 0.590 nan 8.290 nan 0.000 0.529 163 Q N -0.619 119.290 119.800 0.183 0.000 2.286 163 Q HA 0.512 4.600 4.340 -0.421 0.000 0.290 163 Q C -0.159 175.963 176.000 0.205 0.000 1.049 163 Q CA 0.150 56.040 55.803 0.145 0.000 0.923 163 Q CB 0.462 29.164 28.738 -0.061 0.000 1.183 163 Q HN 0.333 nan 8.270 nan 0.000 0.383 164 F N 2.092 122.098 119.950 0.094 0.000 2.361 164 F HA 0.226 4.500 4.527 -0.421 0.000 0.364 164 F C -0.007 175.754 175.800 -0.065 0.000 1.120 164 F CA -0.503 57.537 58.000 0.066 0.000 1.102 164 F CB 0.743 39.856 39.000 0.188 0.000 1.183 164 F HN 0.494 nan 8.300 nan 0.000 0.476 165 E N 5.822 125.848 120.200 -0.291 0.000 2.183 165 E HA 0.453 4.551 4.350 -0.421 0.000 0.271 165 E C -1.898 174.401 176.600 -0.501 0.000 0.919 165 E CA -1.062 55.137 56.400 -0.335 0.000 0.781 165 E CB 1.645 31.219 29.700 -0.210 0.000 1.140 165 E HN 0.639 nan 8.360 nan 0.000 0.402 166 L N 3.358 124.174 121.223 -0.678 0.000 2.296 166 L HA 0.431 4.518 4.340 -0.421 0.000 0.286 166 L C -1.164 175.477 176.870 -0.380 0.000 1.023 166 L CA -0.119 54.326 54.840 -0.659 0.000 0.812 166 L CB 1.833 43.277 42.059 -1.025 0.000 1.223 166 L HN 0.391 nan 8.230 nan 0.000 0.421 167 S N 3.586 119.153 115.700 -0.222 0.000 2.420 167 S HA 0.699 4.916 4.470 -0.421 0.000 0.313 167 S C 0.313 174.862 174.600 -0.085 0.000 1.079 167 S CA -0.389 57.737 58.200 -0.123 0.000 1.104 167 S CB 1.027 64.180 63.200 -0.079 0.000 0.969 167 S HN 0.929 nan 8.310 nan 0.000 0.471 168 G N 1.871 110.628 108.800 -0.072 0.000 2.580 168 G HA2 0.616 4.323 3.960 -0.421 0.000 0.278 168 G HA3 0.616 4.323 3.960 -0.421 0.000 0.278 168 G C 0.033 174.899 174.900 -0.058 0.000 1.212 168 G CA -0.629 44.444 45.100 -0.045 0.000 0.939 168 G HN 0.866 nan 8.290 nan 0.000 0.513 169 A N 0.077 122.867 122.820 -0.050 0.000 2.313 169 A HA 0.649 4.716 4.320 -0.421 0.000 0.261 169 A C -2.228 175.314 177.584 -0.071 0.000 1.090 169 A CA -1.081 50.919 52.037 -0.062 0.000 0.807 169 A CB 0.211 19.177 19.000 -0.055 0.000 1.055 169 A HN 0.441 nan 8.150 nan 0.000 0.492 170 P HA 0.376 nan 4.420 nan 0.000 0.276 170 P C -1.045 176.233 177.300 -0.037 0.000 1.264 170 P CA 0.468 63.526 63.100 -0.070 0.000 0.769 170 P CB 0.246 31.899 31.700 -0.077 0.000 0.840 171 L N 2.195 123.404 121.223 -0.023 0.000 2.319 171 L HA 0.394 4.482 4.340 -0.421 0.000 0.267 171 L C 1.671 178.551 176.870 0.018 0.000 1.011 171 L CA -0.616 54.217 54.840 -0.011 0.000 0.818 171 L CB 2.042 44.090 42.059 -0.019 0.000 1.316 171 L HN 0.287 nan 8.230 nan 0.000 0.432 172 E N -0.050 120.153 120.200 0.005 0.000 2.140 172 E HA -0.037 4.061 4.350 -0.421 0.000 0.191 172 E C 0.196 176.801 176.600 0.008 0.000 0.973 172 E CA 0.744 57.153 56.400 0.013 0.000 0.829 172 E CB 0.543 30.216 29.700 -0.045 0.000 0.781 172 E HN 0.751 nan 8.360 nan 0.000 0.466 173 T N -3.265 111.272 114.554 -0.028 0.000 2.916 173 T HA 0.325 4.423 4.350 -0.421 0.000 0.292 173 T C 0.859 175.542 174.700 -0.028 0.000 1.055 173 T CA -0.751 61.340 62.100 -0.015 0.000 1.009 173 T CB 1.308 70.147 68.868 -0.048 0.000 1.118 173 T HN 0.004 nan 8.240 nan 0.000 0.497 174 L N 0.632 121.801 121.223 -0.090 0.000 2.291 174 L HA 0.027 4.114 4.340 -0.421 0.000 0.214 174 L C 2.649 179.329 176.870 -0.316 0.000 1.120 174 L CA 0.653 55.309 54.840 -0.305 0.000 0.799 174 L CB -0.633 41.150 42.059 -0.460 0.000 0.925 174 L HN 0.743 nan 8.230 nan 0.000 0.446 175 H N 0.065 119.242 119.070 0.178 0.000 2.353 175 H HA -0.152 4.154 4.556 -0.417 0.000 0.300 175 H C 2.145 177.546 175.328 0.122 0.000 1.090 175 H CA 1.410 57.626 56.048 0.280 0.000 1.327 175 H CB -0.112 29.794 29.762 0.240 0.000 1.383 175 H HN 0.486 nan 8.280 nan 0.000 0.508 176 Q N 0.027 119.918 119.800 0.151 0.000 2.050 176 Q HA -0.109 3.979 4.340 -0.421 0.000 0.202 176 Q C 2.341 178.360 176.000 0.032 0.000 0.980 176 Q CA 1.939 57.784 55.803 0.071 0.000 0.840 176 Q CB -0.056 28.698 28.738 0.028 0.000 0.898 176 Q HN 0.364 nan 8.270 nan 0.000 0.424 177 T N 0.192 114.731 114.554 -0.025 0.000 2.635 177 T HA -0.245 3.852 4.350 -0.421 0.000 0.267 177 T C 1.908 176.596 174.700 -0.020 0.000 1.040 177 T CA 1.340 63.407 62.100 -0.055 0.000 1.156 177 T CB -0.603 68.182 68.868 -0.139 0.000 0.863 177 T HN 0.415 nan 8.240 nan 0.000 0.430 178 c N 1.275 119.858 118.600 -0.028 0.000 2.446 178 c HA 0.280 4.597 4.570 -0.421 0.000 0.279 178 c C 3.088 177.268 174.090 0.149 0.000 1.366 178 c CA 0.319 56.714 56.329 0.110 0.000 1.763 178 c CB -1.508 41.167 42.510 0.276 0.000 1.929 178 c HN 0.621 nan 8.230 nan 0.000 0.509 179 A N -0.224 122.673 122.820 0.129 0.000 1.930 179 A HA -0.182 3.885 4.320 -0.421 0.000 0.217 179 A C 2.145 179.767 177.584 0.063 0.000 1.175 179 A CA 1.768 53.858 52.037 0.088 0.000 0.627 179 A CB -0.705 18.346 19.000 0.086 0.000 0.815 179 A HN 0.767 nan 8.150 nan 0.000 0.443 180 E N -0.056 120.182 120.200 0.062 0.000 2.051 180 E HA -0.137 3.961 4.350 -0.421 0.000 0.192 180 E C 1.883 178.545 176.600 0.104 0.000 0.991 180 E CA 1.478 57.918 56.400 0.067 0.000 0.799 180 E CB -0.152 29.574 29.700 0.044 0.000 0.748 180 E HN 0.294 nan 8.360 nan 0.000 0.449 181 V N 2.391 122.366 119.914 0.102 0.000 2.252 181 V HA -0.342 3.525 4.120 -0.421 0.000 0.249 181 V C 2.546 178.703 176.094 0.106 0.000 1.056 181 V CA 2.186 64.561 62.300 0.126 0.000 1.022 181 V CB -0.921 30.963 31.823 0.102 0.000 0.641 181 V HN 0.482 nan 8.190 nan 0.000 0.445 182 N N -0.183 118.545 118.700 0.046 0.000 2.069 182 N HA -0.230 4.257 4.740 -0.421 0.000 0.191 182 N C 2.158 177.678 175.510 0.018 0.000 1.031 182 N CA 2.017 55.048 53.050 -0.033 0.000 0.852 182 N CB -0.109 38.323 38.487 -0.092 0.000 1.018 182 N HN 0.461 nan 8.380 nan 0.000 0.423 183 S N -0.269 115.461 115.700 0.050 0.000 2.370 183 S HA -0.231 3.987 4.470 -0.421 0.000 0.226 183 S C 1.984 176.639 174.600 0.092 0.000 1.033 183 S CA 1.675 59.913 58.200 0.062 0.000 1.011 183 S CB -0.633 62.606 63.200 0.064 0.000 0.852 183 S HN 0.606 nan 8.310 nan 0.000 0.457 184 H N 1.129 120.214 119.070 0.024 0.000 2.321 184 H HA 0.085 4.390 4.556 -0.419 0.000 0.300 184 H C 1.967 177.244 175.328 -0.085 0.000 1.087 184 H CA 2.133 58.178 56.048 -0.006 0.000 1.319 184 H CB -0.561 29.226 29.762 0.042 0.000 1.379 184 H HN 0.375 nan 8.280 nan 0.000 0.501 185 L N -0.808 120.325 121.223 -0.150 0.000 2.083 185 L HA -0.208 3.880 4.340 -0.421 0.000 0.209 185 L C 2.295 179.038 176.870 -0.210 0.000 1.083 185 L CA 1.602 56.289 54.840 -0.254 0.000 0.752 185 L CB -0.680 41.305 42.059 -0.124 0.000 0.899 185 L HN 0.351 nan 8.230 nan 0.000 0.433 186 Y N 1.000 121.184 120.300 -0.194 0.000 2.145 186 Y HA -0.294 4.003 4.550 -0.422 0.000 0.286 186 Y C 2.744 178.512 175.900 -0.221 0.000 1.145 186 Y CA 1.706 59.706 58.100 -0.167 0.000 1.148 186 Y CB -0.254 38.121 38.460 -0.142 0.000 0.981 186 Y HN 0.156 nan 8.280 nan 0.000 0.507 187 Q N -0.729 118.828 119.800 -0.404 0.000 2.084 187 Q HA -0.180 3.908 4.340 -0.421 0.000 0.202 187 Q C 2.348 178.121 176.000 -0.378 0.000 0.978 187 Q CA 2.047 57.476 55.803 -0.624 0.000 0.844 187 Q CB -0.369 27.941 28.738 -0.714 0.000 0.898 187 Q HN 0.407 nan 8.270 nan 0.000 0.426 188 V N 1.286 120.941 119.914 -0.433 0.000 2.295 188 V HA -0.282 3.585 4.120 -0.421 0.000 0.246 188 V C 2.024 177.948 176.094 -0.283 0.000 1.049 188 V CA 1.942 63.991 62.300 -0.418 0.000 1.024 188 V CB -0.392 30.987 31.823 -0.740 0.000 0.648 188 V HN 0.301 nan 8.190 nan 0.000 0.447 189 K N 0.167 120.394 120.400 -0.290 0.000 2.097 189 K HA -0.056 4.012 4.320 -0.421 0.000 0.205 189 K C 2.273 178.744 176.600 -0.215 0.000 1.050 189 K CA 1.270 57.447 56.287 -0.183 0.000 0.938 189 K CB -0.426 31.987 32.500 -0.146 0.000 0.718 189 K HN 0.464 nan 8.250 nan 0.000 0.442 190 A N 0.871 123.465 122.820 -0.376 0.000 1.978 190 A HA -0.140 3.928 4.320 -0.421 0.000 0.220 190 A C 2.268 179.798 177.584 -0.090 0.000 1.170 190 A CA 1.580 53.441 52.037 -0.293 0.000 0.636 190 A CB -0.424 18.337 19.000 -0.398 0.000 0.810 190 A HN 0.087 nan 8.150 nan 0.000 0.448 191 V N -1.102 118.778 119.914 -0.058 0.000 2.575 191 V HA 0.009 3.876 4.120 -0.421 0.000 0.242 191 V C 2.910 178.970 176.094 -0.058 0.000 1.045 191 V CA 1.329 63.611 62.300 -0.031 0.000 1.065 191 V CB -0.882 30.941 31.823 0.000 0.000 0.717 191 V HN 0.548 nan 8.190 nan 0.000 0.467 192 A N -0.310 122.469 122.820 -0.068 0.000 2.015 192 A HA -0.211 3.856 4.320 -0.421 0.000 0.219 192 A C 2.110 179.643 177.584 -0.084 0.000 1.163 192 A CA 1.716 53.713 52.037 -0.066 0.000 0.646 192 A CB -0.416 18.597 19.000 0.021 0.000 0.806 192 A HN 0.592 nan 8.150 nan 0.000 0.448 193 E N 0.483 120.641 120.200 -0.070 0.000 2.085 193 E HA -0.144 3.954 4.350 -0.421 0.000 0.194 193 E C 0.620 177.186 176.600 -0.056 0.000 0.994 193 E CA 0.972 57.336 56.400 -0.060 0.000 0.801 193 E CB -0.067 29.606 29.700 -0.045 0.000 0.743 193 E HN 0.794 nan 8.360 nan 0.000 0.453 197 I N 1.616 122.044 120.570 -0.237 0.000 2.441 197 I HA 0.690 4.608 4.170 -0.421 0.000 0.295 197 I C 0.685 176.499 176.117 -0.506 0.000 0.994 197 I CA -0.702 60.354 61.300 -0.407 0.000 1.144 197 I CB 1.326 39.096 38.000 -0.384 0.000 1.314 197 I HN 0.091 nan 8.210 nan 0.000 0.445 198 G N 4.784 113.014 108.800 -0.949 0.000 2.568 198 G HA2 0.746 4.453 3.960 -0.421 0.000 0.313 198 G HA3 0.746 4.453 3.960 -0.421 0.000 0.313 198 G C -1.652 172.665 174.900 -0.971 0.000 1.227 198 G CA -0.360 44.216 45.100 -0.873 0.000 0.979 198 G HN 0.271 nan 8.290 nan 0.000 0.486 199 F N -0.599 119.342 119.950 -0.015 0.000 2.520 199 F HA 0.557 4.831 4.527 -0.421 0.000 0.322 199 F C -0.193 176.008 175.800 0.669 0.000 1.103 199 F CA -0.798 57.432 58.000 0.383 0.000 0.926 199 F CB 2.526 41.729 39.000 0.339 0.000 1.154 199 F HN 0.331 nan 8.300 nan 0.000 0.453 200 L N 2.627 124.347 121.223 0.829 0.000 2.322 200 L HA 0.879 4.966 4.340 -0.421 0.000 0.281 200 L C -0.129 177.009 176.870 0.447 0.000 1.014 200 L CA 0.008 55.134 54.840 0.476 0.000 0.815 200 L CB 1.274 43.510 42.059 0.296 0.000 1.247 200 L HN 0.645 nan 8.230 nan 0.000 0.421 204 F N 1.498 121.638 119.950 0.316 0.000 2.581 204 F HA 0.688 4.960 4.527 -0.426 0.000 0.311 204 F C -0.529 175.276 175.800 0.008 0.000 1.113 204 F CA -1.299 56.835 58.000 0.223 0.000 0.935 204 F CB 2.302 41.357 39.000 0.092 0.000 1.232 204 F HN -0.006 nan 8.300 nan 0.000 0.445 205 Q N 7.771 127.017 119.800 -0.923 0.000 2.242 205 Q HA 0.186 4.274 4.340 -0.421 0.000 0.284 205 Q C -2.135 173.614 176.000 -0.418 0.000 1.130 205 Q CA -1.294 53.900 55.803 -1.015 0.000 0.940 205 Q CB 0.889 29.015 28.738 -1.020 0.000 1.146 205 Q HN 0.368 nan 8.270 nan 0.000 0.388 206 P HA -0.006 nan 4.420 nan 0.000 0.240 206 P C 0.120 177.387 177.300 -0.056 0.000 1.190 206 P CA 0.779 63.888 63.100 0.014 0.000 0.781 206 P CB 0.497 32.191 31.700 -0.010 0.000 0.931 207 K N -1.606 118.686 120.400 -0.181 0.000 2.380 207 K HA 0.109 4.177 4.320 -0.421 0.000 0.200 207 K C -0.018 176.301 176.600 -0.469 0.000 1.201 207 K CA 0.076 56.114 56.287 -0.416 0.000 0.916 207 K CB 0.289 32.370 32.500 -0.698 0.000 1.187 207 K HN -0.045 nan 8.250 nan 0.000 0.498 208 W N 2.282 123.556 121.300 -0.043 0.000 2.516 208 W HA 0.429 4.835 4.660 -0.423 0.000 0.343 208 W C 0.082 176.577 176.519 -0.039 0.000 1.094 208 W CA -1.075 56.241 57.345 -0.048 0.000 1.250 208 W CB 0.932 30.351 29.460 -0.068 0.000 1.308 208 W HN -0.150 nan 8.180 nan 0.000 0.588 209 R N 1.064 121.730 120.500 0.277 0.000 2.649 209 R HA 0.227 4.315 4.340 -0.421 0.000 0.270 209 R C 1.673 178.044 176.300 0.119 0.000 1.105 209 R CA -0.770 55.427 56.100 0.162 0.000 1.193 209 R CB 0.561 30.944 30.300 0.138 0.000 1.120 209 R HN 0.551 nan 8.270 nan 0.000 0.561 210 R N 1.496 122.048 120.500 0.087 0.000 2.091 210 R HA -0.166 3.922 4.340 -0.421 0.000 0.238 210 R C 1.573 177.895 176.300 0.036 0.000 1.136 210 R CA 2.022 58.153 56.100 0.053 0.000 0.959 210 R CB 0.012 30.343 30.300 0.052 0.000 0.856 210 R HN 0.692 nan 8.270 nan 0.000 0.437 211 E N -0.235 119.989 120.200 0.041 0.000 2.482 211 E HA -0.138 3.959 4.350 -0.421 0.000 0.196 211 E C 0.317 176.920 176.600 0.005 0.000 1.047 211 E CA 0.729 57.142 56.400 0.022 0.000 0.869 211 E CB 0.052 29.767 29.700 0.025 0.000 0.836 211 E HN 0.378 nan 8.360 nan 0.000 0.520 212 D N 0.868 121.277 120.400 0.014 0.000 2.349 212 D HA 0.070 4.457 4.640 -0.421 0.000 0.215 212 D C 0.481 176.712 176.300 -0.116 0.000 1.016 212 D CA 0.148 54.112 54.000 -0.059 0.000 0.870 212 D CB 0.434 41.227 40.800 -0.012 0.000 0.917 212 D HN 0.182 nan 8.370 nan 0.000 0.524 213 I N 3.516 124.058 120.570 -0.046 0.000 2.371 213 I HA 0.158 4.075 4.170 -0.421 0.000 0.290 213 I C -1.950 174.150 176.117 -0.029 0.000 1.028 213 I CA -2.468 58.808 61.300 -0.039 0.000 1.345 213 I CB 0.328 38.328 38.000 0.001 0.000 1.407 213 I HN -0.254 nan 8.210 nan 0.000 0.501 214 P HA 0.182 nan 4.420 nan 0.000 0.271 214 P C -0.128 177.194 177.300 0.036 0.000 1.216 214 P CA -0.089 63.016 63.100 0.007 0.000 0.776 214 P CB 0.590 32.303 31.700 0.022 0.000 0.881 218 K N 0.032 120.354 120.400 -0.130 0.000 2.502 218 K HA 0.530 4.598 4.320 -0.421 0.000 0.254 218 K C 1.236 177.694 176.600 -0.238 0.000 0.947 218 K CA -0.449 55.698 56.287 -0.233 0.000 0.834 218 K CB 2.327 34.551 32.500 -0.459 0.000 1.112 218 K HN 0.218 nan 8.250 nan 0.000 0.427 219 G N 2.888 111.578 108.800 -0.182 0.000 2.469 219 G HA2 -0.319 3.388 3.960 -0.421 0.000 0.220 219 G HA3 -0.319 3.388 3.960 -0.421 0.000 0.220 219 G C 1.440 176.142 174.900 -0.330 0.000 1.136 219 G CA 0.943 45.962 45.100 -0.136 0.000 0.759 219 G HN 0.694 nan 8.290 nan 0.000 0.562 220 R N -1.173 118.825 120.500 -0.837 0.000 2.115 220 R HA -0.060 4.027 4.340 -0.421 0.000 0.230 220 R C 2.047 178.177 176.300 -0.283 0.000 1.111 220 R CA 1.389 56.869 56.100 -1.034 0.000 0.976 220 R CB -0.610 28.563 30.300 -1.879 0.000 0.870 220 R HN 0.355 nan 8.270 nan 0.000 0.445 221 Y N 1.930 122.085 120.300 -0.242 0.000 2.373 221 Y HA -0.028 4.269 4.550 -0.422 0.000 0.293 221 Y C 1.824 177.674 175.900 -0.082 0.000 1.129 221 Y CA 0.296 58.327 58.100 -0.116 0.000 1.226 221 Y CB -0.460 37.949 38.460 -0.086 0.000 1.000 221 Y HN 0.121 nan 8.280 nan 0.000 0.549 222 D N 0.406 120.841 120.400 0.059 0.000 2.117 222 D HA -0.113 4.275 4.640 -0.421 0.000 0.197 222 D C 1.208 177.531 176.300 0.037 0.000 0.987 222 D CA 0.853 54.874 54.000 0.035 0.000 0.829 222 D CB -0.316 40.490 40.800 0.010 0.000 0.961 222 D HN 0.212 nan 8.370 nan 0.000 0.460 226 N N 0.354 119.089 118.700 0.058 0.000 2.244 226 N HA -0.122 4.366 4.740 -0.421 0.000 0.183 226 N C 0.314 175.895 175.510 0.118 0.000 1.016 226 N CA 0.914 54.008 53.050 0.073 0.000 0.866 226 N CB 0.252 38.784 38.487 0.075 0.000 0.980 226 N HN 0.023 nan 8.380 nan 0.000 0.430 230 K N 0.719 121.013 120.400 -0.177 0.000 2.366 230 K HA 0.118 4.185 4.320 -0.421 0.000 0.198 230 K C 1.305 177.775 176.600 -0.217 0.000 1.044 230 K CA 1.568 57.740 56.287 -0.192 0.000 0.973 230 K CB 0.370 32.731 32.500 -0.233 0.000 0.767 230 K HN 0.252 nan 8.250 nan 0.000 0.475 231 V N -4.328 115.432 119.914 -0.256 0.000 3.398 231 V HA 0.449 4.316 4.120 -0.421 0.000 0.298 231 V C 0.319 176.373 176.094 -0.067 0.000 1.496 231 V CA -0.116 62.085 62.300 -0.166 0.000 1.044 231 V CB 0.703 32.396 31.823 -0.217 0.000 0.880 231 V HN 0.139 nan 8.190 nan 0.000 0.443 232 G N 0.268 109.028 108.800 -0.068 0.000 2.368 232 G HA2 0.418 4.125 3.960 -0.421 0.000 0.293 232 G HA3 0.418 4.125 3.960 -0.421 0.000 0.293 232 G C -0.014 174.859 174.900 -0.044 0.000 1.467 232 G CA 0.336 45.413 45.100 -0.039 0.000 0.804 232 G HN 0.669 nan 8.290 nan 0.000 0.535 233 S N -1.101 114.576 115.700 -0.039 0.000 2.511 233 S HA 0.251 4.468 4.470 -0.421 0.000 0.214 233 S C 1.372 175.946 174.600 -0.043 0.000 0.997 233 S CA 0.177 58.357 58.200 -0.033 0.000 0.908 233 S CB -0.054 63.136 63.200 -0.018 0.000 0.803 233 S HN 0.435 nan 8.310 nan 0.000 0.504 234 L N 0.734 121.916 121.223 -0.068 0.000 2.858 234 L HA 0.439 4.527 4.340 -0.421 0.000 0.251 234 L C 2.272 179.064 176.870 -0.130 0.000 1.149 234 L CA 0.296 55.080 54.840 -0.093 0.000 0.955 234 L CB -0.068 41.911 42.059 -0.132 0.000 1.289 234 L HN 0.450 nan 8.230 nan 0.000 0.542 235 G N 0.746 109.477 108.800 -0.115 0.000 2.432 235 G HA2 -0.184 3.524 3.960 -0.421 0.000 0.219 235 G HA3 -0.184 3.524 3.960 -0.421 0.000 0.219 235 G C 1.490 176.305 174.900 -0.142 0.000 1.135 235 G CA 0.487 45.500 45.100 -0.144 0.000 0.767 235 G HN 0.224 nan 8.290 nan 0.000 0.550 236 L N 0.257 121.427 121.223 -0.087 0.000 2.141 236 L HA 0.034 4.122 4.340 -0.421 0.000 0.209 236 L C 1.233 178.063 176.870 -0.067 0.000 1.094 236 L CA 0.317 55.115 54.840 -0.070 0.000 0.763 236 L CB -0.400 41.637 42.059 -0.036 0.000 0.908 236 L HN 0.124 nan 8.230 nan 0.000 0.437 241 R N 0.399 120.901 120.500 0.003 0.000 2.549 241 R HA 0.219 4.307 4.340 -0.421 0.000 0.361 241 R C 0.054 176.386 176.300 0.054 0.000 0.969 241 R CA 0.417 56.455 56.100 -0.104 0.000 1.158 241 R CB 1.551 31.552 30.300 -0.499 0.000 1.456 241 R HN 0.243 nan 8.270 nan 0.000 0.540 242 T N -2.180 112.490 114.554 0.193 0.000 2.885 242 T HA 0.584 4.682 4.350 -0.421 0.000 0.285 242 T C -0.166 174.588 174.700 0.090 0.000 1.019 242 T CA -0.627 61.629 62.100 0.259 0.000 1.010 242 T CB 2.189 71.157 68.868 0.167 0.000 1.022 242 T HN -0.028 nan 8.240 nan 0.000 0.466 243 C N 1.684 121.030 119.300 0.077 0.000 2.547 243 C HA 0.870 5.077 4.460 -0.421 0.000 0.313 243 C C 0.408 175.459 174.990 0.102 0.000 1.191 243 C CA -0.484 58.495 59.018 -0.065 0.000 1.474 243 C CB 1.572 29.122 27.740 -0.317 0.000 2.081 243 C HN 1.154 nan 8.230 nan 0.000 0.476 244 T N 0.978 115.592 114.554 0.100 0.000 2.930 244 T HA 0.725 4.822 4.350 -0.421 0.000 0.290 244 T C -1.372 173.401 174.700 0.122 0.000 1.052 244 T CA -0.370 61.807 62.100 0.127 0.000 1.017 244 T CB 1.580 70.526 68.868 0.130 0.000 1.137 244 T HN 0.692 nan 8.240 nan 0.000 0.511 245 V N 4.708 124.680 119.914 0.096 0.000 2.444 245 V HA 0.714 4.581 4.120 -0.421 0.000 0.294 245 V C -0.786 175.312 176.094 0.008 0.000 1.022 245 V CA -0.404 61.944 62.300 0.080 0.000 0.850 245 V CB 1.269 33.138 31.823 0.076 0.000 0.992 245 V HN 1.053 nan 8.190 nan 0.000 0.426 246 Q N 4.957 124.766 119.800 0.014 0.000 2.458 246 Q HA 0.842 4.929 4.340 -0.421 0.000 0.282 246 Q C -2.042 173.938 176.000 -0.034 0.000 1.106 246 Q CA -0.825 54.962 55.803 -0.026 0.000 0.814 246 Q CB 2.575 31.296 28.738 -0.028 0.000 1.425 246 Q HN 0.589 nan 8.270 nan 0.000 0.437 247 V N 1.908 121.777 119.914 -0.074 0.000 2.656 247 V HA 0.527 4.395 4.120 -0.421 0.000 0.307 247 V C -1.682 174.329 176.094 -0.138 0.000 1.051 247 V CA -0.713 61.535 62.300 -0.088 0.000 0.893 247 V CB 2.198 33.998 31.823 -0.039 0.000 0.999 247 V HN 0.923 nan 8.190 nan 0.000 0.426 248 N N 6.370 124.987 118.700 -0.138 0.000 2.400 248 N HA 0.729 5.216 4.740 -0.421 0.000 0.288 248 N C -1.107 174.307 175.510 -0.161 0.000 1.024 248 N CA -0.219 52.748 53.050 -0.138 0.000 0.894 248 N CB 1.977 40.281 38.487 -0.305 0.000 1.173 248 N HN 0.578 nan 8.380 nan 0.000 0.487 249 L N 0.370 121.521 121.223 -0.119 0.000 2.376 249 L HA 0.513 4.600 4.340 -0.421 0.000 0.258 249 L C -0.489 176.328 176.870 -0.088 0.000 1.013 249 L CA -1.000 53.765 54.840 -0.125 0.000 0.822 249 L CB 2.155 44.049 42.059 -0.274 0.000 1.388 249 L HN 0.253 nan 8.230 nan 0.000 0.413 250 D N 0.487 120.799 120.400 -0.148 0.000 2.326 250 D HA 0.591 4.978 4.640 -0.421 0.000 0.251 250 D C -1.031 174.884 176.300 -0.642 0.000 1.023 250 D CA 0.038 53.778 54.000 -0.433 0.000 0.966 250 D CB 2.251 42.809 40.800 -0.403 0.000 1.156 250 D HN 0.211 nan 8.370 nan 0.000 0.494 251 F N -1.657 118.078 119.950 -0.359 0.000 2.593 251 F HA 0.447 4.714 4.527 -0.434 0.000 0.320 251 F C 0.920 176.774 175.800 0.090 0.000 1.060 251 F CA -1.018 56.840 58.000 -0.237 0.000 0.940 251 F CB 1.166 40.094 39.000 -0.119 0.000 1.268 251 F HN 0.182 nan 8.300 nan 0.000 0.475 252 S N -0.632 115.362 115.700 0.489 0.000 2.505 252 S HA 0.438 4.655 4.470 -0.421 0.000 0.216 252 S C 0.173 174.978 174.600 0.342 0.000 1.018 252 S CA 0.502 58.975 58.200 0.454 0.000 0.911 252 S CB -0.651 62.838 63.200 0.481 0.000 0.818 252 S HN 1.144 nan 8.310 nan 0.000 0.497 253 S N -0.150 115.770 115.700 0.368 0.000 2.636 253 S HA 0.444 4.661 4.470 -0.421 0.000 0.268 253 S C 0.274 174.982 174.600 0.179 0.000 1.159 253 S CA -0.359 58.000 58.200 0.265 0.000 0.815 253 S CB 1.143 64.438 63.200 0.159 0.000 1.130 253 S HN 0.097 nan 8.310 nan 0.000 0.471 254 E N 0.576 120.836 120.200 0.100 0.000 2.072 254 E HA -0.070 4.028 4.350 -0.421 0.000 0.191 254 E C 2.058 178.509 176.600 -0.249 0.000 0.985 254 E CA 1.402 57.672 56.400 -0.216 0.000 0.801 254 E CB -0.541 29.075 29.700 -0.140 0.000 0.750 254 E HN 0.737 nan 8.360 nan 0.000 0.452 255 A N 0.975 123.739 122.820 -0.093 0.000 1.902 255 A HA -0.162 3.905 4.320 -0.421 0.000 0.217 255 A C 1.317 178.870 177.584 -0.053 0.000 1.181 255 A CA 1.454 53.451 52.037 -0.068 0.000 0.623 255 A CB -0.590 18.401 19.000 -0.015 0.000 0.818 255 A HN 0.444 nan 8.150 nan 0.000 0.443 259 R N 1.852 122.315 120.500 -0.063 0.000 2.075 259 R HA -0.047 4.040 4.340 -0.421 0.000 0.232 259 R C 1.869 178.144 176.300 -0.042 0.000 1.126 259 R CA 1.515 57.587 56.100 -0.047 0.000 0.963 259 R CB -0.123 30.168 30.300 -0.015 0.000 0.858 259 R HN 0.285 nan 8.270 nan 0.000 0.435 260 K N -0.162 120.211 120.400 -0.044 0.000 2.097 260 K HA -0.093 3.974 4.320 -0.421 0.000 0.205 260 K C 1.835 178.394 176.600 -0.068 0.000 1.050 260 K CA 1.162 57.415 56.287 -0.057 0.000 0.938 260 K CB -0.158 32.293 32.500 -0.082 0.000 0.718 260 K HN 0.119 nan 8.250 nan 0.000 0.442 261 F N 1.665 121.469 119.950 -0.243 0.000 2.095 261 F HA -0.249 4.029 4.527 -0.414 0.000 0.298 261 F C 2.396 177.962 175.800 -0.390 0.000 1.104 261 F CA 1.153 58.959 58.000 -0.322 0.000 1.232 261 F CB 0.161 38.952 39.000 -0.348 0.000 0.987 261 F HN -0.034 nan 8.300 nan 0.000 0.475 262 R N -0.069 120.295 120.500 -0.226 0.000 2.075 262 R HA -0.137 3.950 4.340 -0.421 0.000 0.232 262 R C 2.349 178.617 176.300 -0.054 0.000 1.126 262 R CA 1.112 56.943 56.100 -0.448 0.000 0.963 262 R CB -0.658 29.369 30.300 -0.455 0.000 0.858 262 R HN 0.310 nan 8.270 nan 0.000 0.435 263 A N 0.770 123.581 122.820 -0.015 0.000 1.877 263 A HA -0.067 4.000 4.320 -0.421 0.000 0.216 263 A C 2.384 180.048 177.584 0.132 0.000 1.186 263 A CA 1.720 53.789 52.037 0.054 0.000 0.620 263 A CB -1.189 17.839 19.000 0.045 0.000 0.822 263 A HN 0.456 nan 8.150 nan 0.000 0.443 264 G N -0.080 108.747 108.800 0.044 0.000 2.459 264 G HA2 -0.197 3.510 3.960 -0.421 0.000 0.217 264 G HA3 -0.197 3.510 3.960 -0.421 0.000 0.217 264 G C 1.591 176.518 174.900 0.045 0.000 1.183 264 G CA 1.130 46.179 45.100 -0.085 0.000 0.776 264 G HN 0.418 nan 8.290 nan 0.000 0.552 265 L N 0.693 121.973 121.223 0.096 0.000 1.994 265 L HA -0.065 4.023 4.340 -0.421 0.000 0.208 265 L C 3.465 180.489 176.870 0.256 0.000 1.071 265 L CA 1.136 56.075 54.840 0.164 0.000 0.745 265 L CB -0.485 41.666 42.059 0.152 0.000 0.892 265 L HN 0.311 nan 8.230 nan 0.000 0.431 266 A N -0.107 122.910 122.820 0.329 0.000 1.908 266 A HA -0.167 3.901 4.320 -0.421 0.000 0.218 266 A C 2.121 179.893 177.584 0.314 0.000 1.181 266 A CA 1.545 53.757 52.037 0.293 0.000 0.627 266 A CB -0.669 18.409 19.000 0.130 0.000 0.818 266 A HN 0.419 nan 8.150 nan 0.000 0.445 267 L N -1.062 120.347 121.223 0.311 0.000 2.591 267 L HA -0.015 4.072 4.340 -0.421 0.000 0.228 267 L C 2.420 179.581 176.870 0.485 0.000 1.133 267 L CA 0.388 55.458 54.840 0.384 0.000 0.880 267 L CB -0.229 42.056 42.059 0.376 0.000 1.033 267 L HN 0.401 nan 8.230 nan 0.000 0.450 268 Q N 1.203 121.257 119.800 0.423 0.000 2.061 268 Q HA -0.152 3.936 4.340 -0.421 0.000 0.204 268 Q C -0.617 175.543 176.000 0.265 0.000 0.984 268 Q CA 2.059 58.086 55.803 0.374 0.000 0.846 268 Q CB -0.979 27.874 28.738 0.192 0.000 0.902 268 Q HN 0.231 nan 8.270 nan 0.000 0.421 269 P HA -0.140 nan 4.420 nan 0.000 0.218 269 P C 0.763 178.127 177.300 0.108 0.000 1.148 269 P CA 1.180 64.351 63.100 0.118 0.000 0.822 269 P CB -0.041 31.693 31.700 0.056 0.000 0.784 270 I N -0.747 119.911 120.570 0.146 0.000 2.202 270 I HA -0.233 3.685 4.170 -0.421 0.000 0.242 270 I C 2.350 178.497 176.117 0.050 0.000 1.091 270 I CA 1.370 62.737 61.300 0.111 0.000 1.368 270 I CB -0.803 37.305 38.000 0.180 0.000 1.058 270 I HN -0.085 nan 8.210 nan 0.000 0.410 271 A N 0.419 123.290 122.820 0.085 0.000 1.883 271 A HA -0.243 3.824 4.320 -0.421 0.000 0.217 271 A C 2.377 180.045 177.584 0.141 0.000 1.186 271 A CA 2.632 54.658 52.037 -0.019 0.000 0.624 271 A CB -1.228 17.916 19.000 0.241 0.000 0.822 271 A HN 0.394 nan 8.150 nan 0.000 0.444 272 T N 0.300 114.944 114.554 0.149 0.000 2.720 272 T HA -0.092 4.006 4.350 -0.421 0.000 0.268 272 T C 2.191 176.962 174.700 0.119 0.000 1.037 272 T CA 1.833 64.019 62.100 0.144 0.000 1.144 272 T CB -0.488 68.456 68.868 0.127 0.000 0.864 272 T HN 0.634 nan 8.240 nan 0.000 0.444 273 A N 1.285 124.146 122.820 0.069 0.000 1.873 273 A HA 0.051 4.118 4.320 -0.421 0.000 0.215 273 A C 2.314 179.884 177.584 -0.022 0.000 1.186 273 A CA 1.081 53.130 52.037 0.019 0.000 0.616 273 A CB -0.800 18.196 19.000 -0.006 0.000 0.823 273 A HN 0.480 nan 8.150 nan 0.000 0.442 274 L N -2.270 118.921 121.223 -0.053 0.000 2.131 274 L HA -0.128 3.959 4.340 -0.421 0.000 0.210 274 L C 1.769 178.413 176.870 -0.377 0.000 1.092 274 L CA 1.245 55.946 54.840 -0.232 0.000 0.759 274 L CB -0.459 41.381 42.059 -0.365 0.000 0.903 274 L HN 0.420 nan 8.230 nan 0.000 0.435 275 F N -0.169 119.716 119.950 -0.108 0.000 2.678 275 F HA 0.320 4.632 4.527 -0.357 0.000 0.305 275 F C 1.454 177.249 175.800 -0.010 0.000 1.090 275 F CA -0.585 57.381 58.000 -0.057 0.000 1.272 275 F CB -0.012 38.962 39.000 -0.044 0.000 1.060 275 F HN -0.144 nan 8.300 nan 0.000 0.576 276 A N 1.309 124.188 122.820 0.097 0.000 2.561 276 A HA 0.069 4.137 4.320 -0.421 0.000 0.251 276 A C 0.617 178.227 177.584 0.044 0.000 1.062 276 A CA 0.662 52.743 52.037 0.074 0.000 0.761 276 A CB -0.308 18.710 19.000 0.030 0.000 0.986 276 A HN 0.403 nan 8.150 nan 0.000 0.510 277 N N 0.416 119.160 118.700 0.074 0.000 2.550 277 N HA 0.078 4.565 4.740 -0.421 0.000 0.277 277 N C -0.847 174.720 175.510 0.094 0.000 1.595 277 N CA 0.448 53.541 53.050 0.072 0.000 0.888 277 N CB 0.446 39.005 38.487 0.121 0.000 1.424 277 N HN 0.598 nan 8.380 nan 0.000 0.501 278 S N -0.889 114.840 115.700 0.048 0.000 2.512 278 S HA 0.360 4.578 4.470 -0.421 0.000 0.161 278 S C -2.432 172.130 174.600 -0.063 0.000 1.383 278 S CA -0.638 57.608 58.200 0.076 0.000 1.248 278 S CB 1.492 64.808 63.200 0.193 0.000 1.488 278 S HN 0.072 nan 8.310 nan 0.000 0.382 279 P HA 0.303 nan 4.420 nan 0.000 0.255 279 P C -0.583 176.404 177.300 -0.521 0.000 1.248 279 P CA 0.051 62.883 63.100 -0.447 0.000 0.807 279 P CB -0.176 31.108 31.700 -0.693 0.000 1.150 280 F N -0.142 119.817 119.950 0.016 0.000 2.495 280 F HA 0.521 4.797 4.527 -0.419 0.000 0.327 280 F C 0.642 176.494 175.800 0.086 0.000 1.103 280 F CA -0.602 57.397 58.000 -0.003 0.000 0.949 280 F CB 1.560 40.557 39.000 -0.005 0.000 1.142 280 F HN -0.418 nan 8.300 nan 0.000 0.457 281 T N 1.426 116.126 114.554 0.242 0.000 2.879 281 T HA 0.335 4.432 4.350 -0.421 0.000 0.290 281 T C -0.591 174.196 174.700 0.144 0.000 0.993 281 T CA -0.975 61.268 62.100 0.238 0.000 0.975 281 T CB 1.292 70.232 68.868 0.121 0.000 0.981 281 T HN 0.643 nan 8.240 nan 0.000 0.439 282 E N 1.565 121.832 120.200 0.112 0.000 2.269 282 E HA -0.231 3.866 4.350 -0.421 0.000 0.223 282 E C 1.057 177.642 176.600 -0.026 0.000 1.244 282 E CA 0.862 57.272 56.400 0.017 0.000 0.713 282 E CB -1.506 28.223 29.700 0.049 0.000 1.178 282 E HN 1.249 nan 8.360 nan 0.000 0.370 283 G N -0.573 108.197 108.800 -0.050 0.000 2.159 283 G HA2 -0.348 3.360 3.960 -0.421 0.000 0.256 283 G HA3 -0.348 3.360 3.960 -0.421 0.000 0.256 283 G C 0.111 175.026 174.900 0.025 0.000 0.977 283 G CA 0.754 45.815 45.100 -0.065 0.000 0.652 283 G HN 0.255 nan 8.290 nan 0.000 0.531 284 K N -0.272 120.153 120.400 0.041 0.000 2.512 284 K HA 0.465 4.532 4.320 -0.421 0.000 0.263 284 K C -3.099 173.529 176.600 0.047 0.000 0.966 284 K CA -2.156 54.139 56.287 0.014 0.000 0.851 284 K CB 2.627 35.153 32.500 0.044 0.000 1.395 284 K HN -0.117 nan 8.250 nan 0.000 0.440 285 P HA 0.003 nan 4.420 nan 0.000 0.267 285 P C -0.164 177.119 177.300 -0.028 0.000 1.205 285 P CA 0.125 63.184 63.100 -0.069 0.000 0.765 285 P CB 0.271 31.870 31.700 -0.168 0.000 0.828 286 N N 2.236 120.925 118.700 -0.018 0.000 2.280 286 N HA 0.107 4.594 4.740 -0.421 0.000 0.192 286 N C 1.201 176.767 175.510 0.094 0.000 1.109 286 N CA 0.417 53.489 53.050 0.037 0.000 0.855 286 N CB -0.372 38.120 38.487 0.009 0.000 0.974 286 N HN 0.555 nan 8.380 nan 0.000 0.482 287 G N -1.409 107.370 108.800 -0.034 0.000 2.176 287 G HA2 -0.250 3.457 3.960 -0.421 0.000 0.253 287 G HA3 -0.250 3.457 3.960 -0.421 0.000 0.253 287 G C -0.263 174.411 174.900 -0.377 0.000 0.979 287 G CA 0.107 45.092 45.100 -0.192 0.000 0.641 287 G HN 0.321 nan 8.290 nan 0.000 0.530 288 F N -0.852 118.984 119.950 -0.190 0.000 2.541 288 F HA 0.723 4.997 4.527 -0.422 0.000 0.331 288 F C 1.534 177.227 175.800 -0.177 0.000 1.057 288 F CA -1.001 56.891 58.000 -0.180 0.000 0.975 288 F CB 1.265 40.149 39.000 -0.192 0.000 1.246 288 F HN -0.116 nan 8.300 nan 0.000 0.484 289 L N -0.426 120.837 121.223 0.067 0.000 2.286 289 L HA 0.167 4.254 4.340 -0.421 0.000 0.203 289 L C 0.834 177.722 176.870 0.030 0.000 1.068 289 L CA 0.573 55.408 54.840 -0.009 0.000 0.811 289 L CB 0.012 42.058 42.059 -0.022 0.000 0.989 289 L HN 0.553 nan 8.230 nan 0.000 0.467 293 S N 0.166 115.973 115.700 0.179 0.000 2.368 293 S HA -0.191 4.027 4.470 -0.421 0.000 0.225 293 S C 1.598 176.306 174.600 0.181 0.000 1.030 293 S CA 1.966 60.309 58.200 0.238 0.000 0.999 293 S CB -0.394 62.920 63.200 0.189 0.000 0.844 293 S HN 0.551 nan 8.310 nan 0.000 0.459 294 H N 0.937 119.983 119.070 -0.040 0.000 2.352 294 H HA 0.046 4.349 4.556 -0.422 0.000 0.299 294 H C 1.859 177.113 175.328 -0.123 0.000 1.097 294 H CA 2.119 58.085 56.048 -0.137 0.000 1.311 294 H CB -0.467 28.970 29.762 -0.543 0.000 1.377 294 H HN 0.438 nan 8.280 nan 0.000 0.504 295 I N -0.753 119.681 120.570 -0.228 0.000 2.264 295 I HA -0.318 3.600 4.170 -0.421 0.000 0.248 295 I C 1.632 177.610 176.117 -0.231 0.000 1.111 295 I CA 1.337 62.468 61.300 -0.281 0.000 1.382 295 I CB -0.372 37.471 38.000 -0.261 0.000 1.060 295 I HN 0.414 nan 8.210 nan 0.000 0.418 296 W N 0.577 121.824 121.300 -0.089 0.000 2.611 296 W HA -0.147 4.295 4.660 -0.362 0.000 0.251 296 W C 2.607 179.098 176.519 -0.047 0.000 1.265 296 W CA 1.134 58.458 57.345 -0.036 0.000 1.295 296 W CB -0.250 29.215 29.460 0.008 0.000 1.129 296 W HN 0.239 nan 8.180 nan 0.000 0.630 297 T N -3.883 110.709 114.554 0.063 0.000 3.100 297 T HA -0.031 4.066 4.350 -0.421 0.000 0.253 297 T C 0.577 175.243 174.700 -0.057 0.000 1.118 297 T CA 0.703 62.801 62.100 -0.002 0.000 1.058 297 T CB 0.049 68.871 68.868 -0.077 0.000 0.953 297 T HN -0.121 nan 8.240 nan 0.000 0.515 298 D N -0.048 120.288 120.400 -0.106 0.000 2.952 298 D HA 0.330 4.717 4.640 -0.421 0.000 0.373 298 D C 0.784 177.050 176.300 -0.055 0.000 1.360 298 D CA -0.179 53.773 54.000 -0.081 0.000 0.788 298 D CB 0.549 41.268 40.800 -0.135 0.000 1.192 298 D HN 0.141 nan 8.370 nan 0.000 0.462 299 T N -0.975 113.586 114.554 0.011 0.000 3.111 299 T HA 0.142 4.239 4.350 -0.421 0.000 0.236 299 T C -0.243 174.520 174.700 0.104 0.000 0.984 299 T CA 0.080 62.192 62.100 0.020 0.000 1.195 299 T CB 0.602 69.473 68.868 0.005 0.000 0.929 299 T HN 0.131 nan 8.240 nan 0.000 0.431 300 D N 0.340 120.851 120.400 0.185 0.000 2.400 300 D HA 0.104 4.491 4.640 -0.421 0.000 0.197 300 D C 0.434 176.854 176.300 0.199 0.000 1.295 300 D CA -0.306 53.810 54.000 0.193 0.000 0.878 300 D CB 1.017 41.994 40.800 0.294 0.000 1.659 300 D HN 0.203 nan 8.370 nan 0.000 0.546 301 K N 2.222 122.707 120.400 0.141 0.000 2.211 301 K HA -0.107 3.960 4.320 -0.421 0.000 0.203 301 K C 0.349 177.038 176.600 0.148 0.000 1.050 301 K CA 1.003 57.370 56.287 0.133 0.000 0.945 301 K CB 0.174 32.731 32.500 0.095 0.000 0.732 301 K HN 0.109 nan 8.250 nan 0.000 0.451 302 D N 1.657 122.143 120.400 0.144 0.000 2.218 302 D HA -0.144 4.244 4.640 -0.421 0.000 0.204 302 D C 1.356 177.727 176.300 0.118 0.000 0.976 302 D CA 1.204 55.278 54.000 0.123 0.000 0.853 302 D CB 0.103 40.966 40.800 0.104 0.000 0.939 302 D HN 0.596 nan 8.370 nan 0.000 0.481 303 R N -0.374 120.216 120.500 0.150 0.000 2.592 303 R HA 0.184 4.272 4.340 -0.421 0.000 0.439 303 R C -0.101 176.328 176.300 0.214 0.000 0.995 303 R CA -0.256 55.911 56.100 0.113 0.000 1.141 303 R CB 0.043 30.315 30.300 -0.047 0.000 1.495 303 R HN 0.033 nan 8.270 nan 0.000 0.579 304 T N -3.087 111.611 114.554 0.240 0.000 2.864 304 T HA 0.841 4.938 4.350 -0.421 0.000 0.289 304 T C 0.403 175.194 174.700 0.151 0.000 1.082 304 T CA -0.296 61.930 62.100 0.210 0.000 1.009 304 T CB 2.094 71.136 68.868 0.289 0.000 1.234 304 T HN 0.448 nan 8.240 nan 0.000 0.526 308 P HA -0.176 nan 4.420 nan 0.000 0.220 308 P C 1.603 178.870 177.300 -0.056 0.000 1.148 308 P CA 1.130 64.217 63.100 -0.021 0.000 0.803 308 P CB -0.013 31.696 31.700 0.014 0.000 0.782 309 F N -1.321 118.538 119.950 -0.151 0.000 2.333 309 F HA -0.077 4.201 4.527 -0.414 0.000 0.300 309 F C 1.634 177.216 175.800 -0.363 0.000 1.083 309 F CA 0.530 58.431 58.000 -0.164 0.000 1.395 309 F CB -1.836 37.086 39.000 -0.131 0.000 1.056 309 F HN -0.303 nan 8.300 nan 0.000 0.529 310 V N 0.355 119.363 119.914 -1.510 0.000 2.594 310 V HA -0.282 3.585 4.120 -0.421 0.000 0.253 310 V C 1.854 177.246 176.094 -1.170 0.000 1.069 310 V CA 1.744 62.800 62.300 -2.073 0.000 1.082 310 V CB -0.987 29.436 31.823 -2.333 0.000 0.680 310 V HN 0.387 nan 8.190 nan 0.000 0.469 311 F N -0.874 118.750 119.950 -0.543 0.000 2.797 311 F HA 0.170 4.439 4.527 -0.429 0.000 0.302 311 F C 0.927 176.654 175.800 -0.121 0.000 1.130 311 F CA -0.376 57.464 58.000 -0.266 0.000 1.387 311 F CB -0.161 38.720 39.000 -0.197 0.000 1.107 311 F HN 0.149 nan 8.300 nan 0.000 0.577 312 D N 0.622 121.052 120.400 0.049 0.000 2.372 312 D HA -0.035 4.352 4.640 -0.421 0.000 0.243 312 D C 1.055 177.420 176.300 0.108 0.000 1.121 312 D CA 0.097 54.157 54.000 0.099 0.000 0.898 312 D CB 0.692 41.572 40.800 0.134 0.000 1.202 312 D HN 0.019 nan 8.370 nan 0.000 0.428 313 D N 0.236 120.689 120.400 0.089 0.000 2.158 313 D HA -0.164 4.223 4.640 -0.421 0.000 0.197 313 D C 1.863 178.211 176.300 0.080 0.000 0.995 313 D CA 1.352 55.395 54.000 0.072 0.000 0.846 313 D CB -0.143 40.690 40.800 0.055 0.000 0.941 313 D HN 0.411 nan 8.370 nan 0.000 0.456 314 S N -0.032 115.729 115.700 0.101 0.000 2.442 314 S HA -0.161 4.056 4.470 -0.421 0.000 0.236 314 S C 0.832 175.499 174.600 0.112 0.000 1.007 314 S CA -0.201 58.057 58.200 0.097 0.000 0.965 314 S CB -0.629 62.638 63.200 0.112 0.000 0.773 314 S HN 0.162 nan 8.310 nan 0.000 0.504 315 F N 2.930 122.880 119.950 0.000 0.000 2.572 315 F HA 0.498 4.772 4.527 -0.421 0.000 0.370 315 F C 0.815 176.575 175.800 -0.067 0.000 1.103 315 F CA 0.693 58.682 58.000 -0.018 0.000 1.286 315 F CB 0.151 39.080 39.000 -0.119 0.000 1.105 315 F HN 0.324 nan 8.300 nan 0.000 0.583 316 G N 4.360 112.450 108.800 -1.183 0.000 2.490 316 G HA2 0.174 3.882 3.960 -0.421 0.000 0.308 316 G HA3 0.174 3.882 3.960 -0.421 0.000 0.308 316 G C -0.438 173.971 174.900 -0.818 0.000 1.286 316 G CA -0.654 43.869 45.100 -0.962 0.000 0.825 316 G HN 0.435 nan 8.290 nan 0.000 0.479 317 F N 0.332 120.076 119.950 -0.343 0.000 2.126 317 F HA -0.001 4.272 4.527 -0.424 0.000 0.299 317 F C 2.575 178.389 175.800 0.024 0.000 1.096 317 F CA 2.019 59.947 58.000 -0.119 0.000 1.255 317 F CB -0.031 38.938 39.000 -0.052 0.000 0.997 317 F HN 0.645 nan 8.300 nan 0.000 0.479 318 E N 0.102 120.400 120.200 0.164 0.000 2.051 318 E HA -0.304 3.793 4.350 -0.421 0.000 0.192 318 E C 2.274 178.964 176.600 0.150 0.000 0.991 318 E CA 1.432 57.916 56.400 0.139 0.000 0.799 318 E CB -0.253 29.494 29.700 0.079 0.000 0.748 318 E HN 0.526 nan 8.360 nan 0.000 0.449 319 Q N -0.787 119.082 119.800 0.115 0.000 2.124 319 Q HA -0.219 3.869 4.340 -0.421 0.000 0.202 319 Q C 1.919 178.139 176.000 0.367 0.000 0.977 319 Q CA 1.495 57.424 55.803 0.210 0.000 0.850 319 Q CB -0.188 28.733 28.738 0.305 0.000 0.901 319 Q HN 0.433 nan 8.270 nan 0.000 0.429 320 Y N -0.210 120.322 120.300 0.387 0.000 2.242 320 Y HA -0.185 4.113 4.550 -0.421 0.000 0.291 320 Y C 1.979 178.151 175.900 0.452 0.000 1.137 320 Y CA 1.273 59.719 58.100 0.577 0.000 1.181 320 Y CB -0.001 38.816 38.460 0.595 0.000 0.989 320 Y HN -0.061 nan 8.280 nan 0.000 0.527 321 V N 0.378 120.585 119.914 0.489 0.000 2.287 321 V HA -0.331 3.536 4.120 -0.421 0.000 0.248 321 V C 1.984 178.220 176.094 0.237 0.000 1.053 321 V CA 2.274 64.829 62.300 0.425 0.000 1.027 321 V CB -0.589 31.439 31.823 0.343 0.000 0.646 321 V HN 0.413 nan 8.190 nan 0.000 0.447 322 D N -1.212 119.277 120.400 0.148 0.000 2.117 322 D HA -0.197 4.190 4.640 -0.421 0.000 0.197 322 D C 1.920 178.226 176.300 0.010 0.000 0.987 322 D CA 1.602 55.639 54.000 0.061 0.000 0.829 322 D CB -0.302 40.516 40.800 0.030 0.000 0.961 322 D HN 0.596 nan 8.370 nan 0.000 0.460 323 Y N 1.838 122.028 120.300 -0.183 0.000 2.081 323 Y HA -0.265 4.030 4.550 -0.425 0.000 0.280 323 Y C 2.226 178.010 175.900 -0.192 0.000 1.163 323 Y CA 2.042 59.951 58.100 -0.318 0.000 1.135 323 Y CB -0.675 37.442 38.460 -0.571 0.000 0.970 323 Y HN -0.052 nan 8.280 nan 0.000 0.498 324 A N 0.670 123.233 122.820 -0.428 0.000 1.902 324 A HA -0.165 3.902 4.320 -0.421 0.000 0.217 324 A C 2.400 180.008 177.584 0.040 0.000 1.181 324 A CA 1.849 53.668 52.037 -0.364 0.000 0.623 324 A CB -1.276 17.630 19.000 -0.157 0.000 0.818 324 A HN 0.597 nan 8.150 nan 0.000 0.443 325 L N -0.540 120.780 121.223 0.162 0.000 2.127 325 L HA -0.189 3.899 4.340 -0.421 0.000 0.211 325 L C 1.268 178.181 176.870 0.072 0.000 1.089 325 L CA 1.403 56.342 54.840 0.165 0.000 0.757 325 L CB -0.386 41.731 42.059 0.096 0.000 0.899 325 L HN 0.367 nan 8.230 nan 0.000 0.434 326 D N -1.067 119.323 120.400 -0.015 0.000 2.349 326 D HA 0.071 4.458 4.640 -0.421 0.000 0.214 326 D C 0.431 176.691 176.300 -0.067 0.000 1.063 326 D CA 0.209 54.189 54.000 -0.032 0.000 0.847 326 D CB 0.581 41.358 40.800 -0.038 0.000 0.933 326 D HN 0.011 nan 8.370 nan 0.000 0.513 327 V N 3.582 123.413 119.914 -0.139 0.000 2.479 327 V HA 0.082 3.949 4.120 -0.421 0.000 0.281 327 V C -1.703 174.390 176.094 -0.001 0.000 1.031 327 V CA -1.071 61.131 62.300 -0.165 0.000 1.038 327 V CB 0.934 32.508 31.823 -0.414 0.000 0.981 327 V HN -0.047 nan 8.190 nan 0.000 0.478 331 F N -0.887 119.220 119.950 0.262 0.000 2.817 331 F HA 0.876 5.149 4.527 -0.423 0.000 0.317 331 F C -0.992 174.946 175.800 0.231 0.000 1.168 331 F CA -1.873 56.261 58.000 0.222 0.000 0.911 331 F CB 1.051 40.237 39.000 0.312 0.000 1.337 331 F HN -0.034 nan 8.300 nan 0.000 0.464 332 A N 0.457 123.584 122.820 0.512 0.000 2.449 332 A HA 0.668 4.736 4.320 -0.421 0.000 0.302 332 A C -2.507 175.269 177.584 0.320 0.000 1.048 332 A CA -0.724 51.547 52.037 0.389 0.000 0.708 332 A CB 1.165 20.213 19.000 0.079 0.000 1.274 332 A HN 0.965 nan 8.150 nan 0.000 0.410 333 Y N 3.065 123.441 120.300 0.127 0.000 2.367 333 Y HA 0.651 4.950 4.550 -0.419 0.000 0.342 333 Y C -0.011 175.845 175.900 -0.073 0.000 0.979 333 Y CA -0.146 57.863 58.100 -0.151 0.000 1.161 333 Y CB 0.537 38.841 38.460 -0.259 0.000 1.155 333 Y HN 0.633 nan 8.280 nan 0.000 0.503 334 R N 4.026 124.238 120.500 -0.479 0.000 2.651 334 R HA 0.229 4.317 4.340 -0.421 0.000 0.278 334 R C -0.586 175.451 176.300 -0.437 0.000 1.010 334 R CA -1.135 54.756 56.100 -0.348 0.000 0.896 334 R CB 1.276 31.490 30.300 -0.144 0.000 1.211 334 R HN 0.950 nan 8.270 nan 0.000 0.456 335 N N 0.693 119.197 118.700 -0.326 0.000 2.727 335 N HA -0.260 4.228 4.740 -0.421 0.000 0.249 335 N C 0.571 175.900 175.510 -0.301 0.000 1.048 335 N CA 0.735 53.642 53.050 -0.239 0.000 0.714 335 N CB -0.653 37.740 38.487 -0.156 0.000 0.959 335 N HN 1.053 nan 8.380 nan 0.000 0.544 336 G N -0.499 108.016 108.800 -0.475 0.000 2.168 336 G HA2 -0.388 3.319 3.960 -0.421 0.000 0.263 336 G HA3 -0.388 3.319 3.960 -0.421 0.000 0.263 336 G C -0.026 174.625 174.900 -0.415 0.000 0.977 336 G CA 1.174 46.047 45.100 -0.378 0.000 0.659 336 G HN 0.779 nan 8.290 nan 0.000 0.533 337 K N -1.250 118.780 120.400 -0.616 0.000 2.509 337 K HA 0.647 4.714 4.320 -0.421 0.000 0.266 337 K C -1.172 175.167 176.600 -0.435 0.000 0.987 337 K CA -1.327 54.744 56.287 -0.360 0.000 0.868 337 K CB 1.369 33.792 32.500 -0.127 0.000 1.421 337 K HN 0.024 nan 8.250 nan 0.000 0.444 338 Y N 0.487 120.762 120.300 -0.042 0.000 2.327 338 Y HA 0.273 4.570 4.550 -0.421 0.000 0.336 338 Y C 0.063 175.973 175.900 0.016 0.000 1.035 338 Y CA -0.678 57.423 58.100 0.002 0.000 1.165 338 Y CB 1.707 40.093 38.460 -0.124 0.000 1.181 338 Y HN 0.176 nan 8.280 nan 0.000 0.494 339 V N 3.578 123.605 119.914 0.189 0.000 2.481 339 V HA 0.078 3.946 4.120 -0.421 0.000 0.286 339 V C -0.040 176.174 176.094 0.200 0.000 1.042 339 V CA -1.010 61.365 62.300 0.124 0.000 0.928 339 V CB 1.476 33.320 31.823 0.035 0.000 0.986 339 V HN 0.657 nan 8.190 nan 0.000 0.462 340 D N 3.262 123.747 120.400 0.141 0.000 2.346 340 D HA 0.089 4.476 4.640 -0.421 0.000 0.260 340 D C 0.163 176.504 176.300 0.069 0.000 1.252 340 D CA -0.023 54.057 54.000 0.134 0.000 0.895 340 D CB 0.859 41.714 40.800 0.092 0.000 1.097 340 D HN 0.639 nan 8.370 nan 0.000 0.489 341 c N 3.553 122.192 118.600 0.065 0.000 2.742 341 c HA 0.151 4.469 4.570 -0.421 0.000 0.283 341 c C 0.804 174.867 174.090 -0.045 0.000 1.451 341 c CA -0.533 55.785 56.329 -0.019 0.000 1.785 341 c CB -1.467 41.005 42.510 -0.063 0.000 2.664 341 c HN 0.650 nan 8.230 nan 0.000 0.544 342 T N -0.236 114.287 114.554 -0.051 0.000 2.930 342 T HA 0.486 4.584 4.350 -0.421 0.000 0.306 342 T C 0.710 175.386 174.700 -0.040 0.000 1.045 342 T CA 0.925 62.934 62.100 -0.152 0.000 1.134 342 T CB 0.893 69.601 68.868 -0.267 0.000 0.961 342 T HN 1.358 nan 8.240 nan 0.000 0.545 346 F N 1.313 121.164 119.950 -0.165 0.000 2.269 346 F HA 0.105 4.382 4.527 -0.416 0.000 0.301 346 F C 2.639 178.425 175.800 -0.024 0.000 1.082 346 F CA 1.117 59.063 58.000 -0.090 0.000 1.360 346 F CB -0.063 38.815 39.000 -0.204 0.000 1.041 346 F HN 0.566 nan 8.300 nan 0.000 0.512 347 R N -0.156 120.400 120.500 0.095 0.000 2.083 347 R HA -0.222 3.866 4.340 -0.421 0.000 0.237 347 R C 2.194 178.475 176.300 -0.032 0.000 1.137 347 R CA 2.023 58.134 56.100 0.019 0.000 0.951 347 R CB -0.574 29.735 30.300 0.014 0.000 0.851 347 R HN 0.423 nan 8.270 nan 0.000 0.434 348 Q N -0.384 119.398 119.800 -0.029 0.000 2.096 348 Q HA -0.176 3.912 4.340 -0.421 0.000 0.204 348 Q C 1.914 177.894 176.000 -0.033 0.000 0.982 348 Q CA 1.616 57.395 55.803 -0.040 0.000 0.850 348 Q CB -0.212 28.496 28.738 -0.051 0.000 0.901 348 Q HN 0.385 nan 8.270 nan 0.000 0.422 349 F N 0.929 120.696 119.950 -0.304 0.000 2.069 349 F HA -0.290 3.983 4.527 -0.423 0.000 0.298 349 F C 1.987 177.536 175.800 -0.418 0.000 1.113 349 F CA 0.710 58.446 58.000 -0.440 0.000 1.214 349 F CB 0.055 38.559 39.000 -0.827 0.000 0.978 349 F HN 0.075 nan 8.300 nan 0.000 0.474 350 L N 0.041 121.089 121.223 -0.291 0.000 2.081 350 L HA -0.265 3.822 4.340 -0.421 0.000 0.212 350 L C 2.460 179.230 176.870 -0.165 0.000 1.080 350 L CA 1.255 55.920 54.840 -0.291 0.000 0.754 350 L CB -0.671 41.270 42.059 -0.197 0.000 0.893 350 L HN 0.195 nan 8.230 nan 0.000 0.433 351 A N -0.944 121.817 122.820 -0.098 0.000 2.251 351 A HA 0.289 4.356 4.320 -0.421 0.000 0.209 351 A C 1.584 179.140 177.584 -0.046 0.000 1.187 351 A CA 0.646 52.643 52.037 -0.067 0.000 0.823 351 A CB -0.329 18.641 19.000 -0.051 0.000 0.846 351 A HN 0.527 nan 8.150 nan 0.000 0.486 352 G N -0.423 108.363 108.800 -0.023 0.000 2.160 352 G HA2 -0.259 3.448 3.960 -0.421 0.000 0.244 352 G HA3 -0.259 3.448 3.960 -0.421 0.000 0.244 352 G C 0.428 175.321 174.900 -0.011 0.000 1.022 352 G CA 0.677 45.779 45.100 0.002 0.000 0.741 352 G HN 0.520 nan 8.290 nan 0.000 0.508 353 K N -0.501 119.886 120.400 -0.021 0.000 2.564 353 K HA 0.353 4.421 4.320 -0.421 0.000 0.205 353 K C 0.763 177.326 176.600 -0.061 0.000 1.053 353 K CA -0.485 55.779 56.287 -0.038 0.000 1.072 353 K CB 0.523 33.003 32.500 -0.034 0.000 0.822 353 K HN 0.345 nan 8.250 nan 0.000 0.497 354 L N 2.620 123.785 121.223 -0.096 0.000 2.456 354 L HA 0.077 4.165 4.340 -0.421 0.000 0.277 354 L C -1.637 175.152 176.870 -0.134 0.000 1.124 354 L CA -1.519 53.221 54.840 -0.168 0.000 0.880 354 L CB 0.853 42.692 42.059 -0.367 0.000 1.192 354 L HN -0.056 nan 8.230 nan 0.000 0.463 355 P HA -0.202 nan 4.420 nan 0.000 0.217 355 P C 1.634 178.886 177.300 -0.081 0.000 1.151 355 P CA 1.284 64.340 63.100 -0.072 0.000 0.849 355 P CB -0.030 31.639 31.700 -0.051 0.000 0.787 356 c N -2.894 115.641 118.600 -0.109 0.000 2.432 356 c HA 0.093 4.411 4.570 -0.421 0.000 0.280 356 c C 1.249 175.265 174.090 -0.122 0.000 1.353 356 c CA 0.038 56.306 56.329 -0.102 0.000 1.766 356 c CB -1.681 40.768 42.510 -0.102 0.000 1.924 356 c HN 0.072 nan 8.230 nan 0.000 0.509 357 L N 1.710 122.830 121.223 -0.172 0.000 2.475 357 L HA 0.369 4.457 4.340 -0.421 0.000 0.253 357 L C -2.522 174.284 176.870 -0.106 0.000 1.483 357 L CA -1.356 53.395 54.840 -0.148 0.000 0.869 357 L CB 1.118 43.047 42.059 -0.216 0.000 1.086 357 L HN 0.012 nan 8.230 nan 0.000 0.514 358 P HA 0.113 nan 4.420 nan 0.000 0.267 358 P C 0.985 178.266 177.300 -0.032 0.000 1.205 358 P CA 0.906 63.975 63.100 -0.052 0.000 0.765 358 P CB 1.417 33.092 31.700 -0.042 0.000 0.828 359 G N 1.919 110.706 108.800 -0.022 0.000 2.234 359 G HA2 -0.209 3.499 3.960 -0.421 0.000 0.260 359 G HA3 -0.209 3.499 3.960 -0.421 0.000 0.260 359 G C 0.182 175.087 174.900 0.008 0.000 0.987 359 G CA -0.135 44.958 45.100 -0.011 0.000 0.625 359 G HN 0.559 nan 8.290 nan 0.000 0.532 360 E N 0.321 120.541 120.200 0.034 0.000 2.331 360 E HA 0.545 4.642 4.350 -0.421 0.000 0.272 360 E C 0.573 177.273 176.600 0.167 0.000 1.036 360 E CA -0.187 56.269 56.400 0.092 0.000 0.864 360 E CB 1.115 30.888 29.700 0.121 0.000 1.035 360 E HN 0.446 nan 8.360 nan 0.000 0.408 361 L N 4.535 125.787 121.223 0.048 0.000 2.325 361 L HA 0.415 4.503 4.340 -0.421 0.000 0.278 361 L C -2.007 174.650 176.870 -0.355 0.000 1.023 361 L CA -2.028 52.730 54.840 -0.136 0.000 0.811 361 L CB 1.502 43.473 42.059 -0.148 0.000 1.249 361 L HN 0.245 nan 8.230 nan 0.000 0.431 362 P HA 0.186 nan 4.420 nan 0.000 0.277 362 P C -0.626 176.397 177.300 -0.462 0.000 1.240 362 P CA -0.347 62.117 63.100 -1.059 0.000 0.798 362 P CB 1.240 31.925 31.700 -1.691 0.000 0.979 363 T N -1.096 113.306 114.554 -0.253 0.000 2.923 363 T HA 0.267 4.364 4.350 -0.421 0.000 0.281 363 T C 0.983 175.602 174.700 -0.136 0.000 0.995 363 T CA -0.243 61.751 62.100 -0.175 0.000 0.985 363 T CB 0.120 68.974 68.868 -0.023 0.000 1.114 363 T HN 0.188 nan 8.240 nan 0.000 0.548 364 Y N 0.377 120.667 120.300 -0.017 0.000 2.256 364 Y HA -0.073 4.224 4.550 -0.422 0.000 0.288 364 Y C 2.916 178.777 175.900 -0.066 0.000 1.155 364 Y CA 1.496 59.541 58.100 -0.092 0.000 1.203 364 Y CB -0.596 37.825 38.460 -0.065 0.000 0.980 364 Y HN 0.730 nan 8.280 nan 0.000 0.530 365 N N 0.130 118.936 118.700 0.177 0.000 2.188 365 N HA -0.184 4.303 4.740 -0.421 0.000 0.184 365 N C 1.117 176.747 175.510 0.200 0.000 1.018 365 N CA 1.354 54.504 53.050 0.167 0.000 0.858 365 N CB -0.061 38.523 38.487 0.162 0.000 0.989 365 N HN 0.331 nan 8.380 nan 0.000 0.426 366 D N 0.349 120.897 120.400 0.246 0.000 2.123 366 D HA -0.212 4.175 4.640 -0.421 0.000 0.196 366 D C 1.560 178.149 176.300 0.482 0.000 0.992 366 D CA 0.669 54.914 54.000 0.408 0.000 0.833 366 D CB -0.634 40.391 40.800 0.374 0.000 0.954 366 D HN 0.510 nan 8.370 nan 0.000 0.455 367 W N 1.702 123.039 121.300 0.061 0.000 2.355 367 W HA -0.228 4.185 4.660 -0.411 0.000 0.309 367 W C 2.240 178.640 176.519 -0.198 0.000 1.206 367 W CA 1.240 58.390 57.345 -0.325 0.000 1.284 367 W CB 0.116 29.311 29.460 -0.441 0.000 1.145 367 W HN -0.072 nan 8.180 nan 0.000 0.502 368 E N 0.844 120.947 120.200 -0.162 0.000 2.058 368 E HA -0.274 3.823 4.350 -0.421 0.000 0.194 368 E C 1.621 178.194 176.600 -0.044 0.000 0.997 368 E CA 2.413 58.748 56.400 -0.107 0.000 0.801 368 E CB -0.968 28.780 29.700 0.080 0.000 0.746 368 E HN 0.384 nan 8.360 nan 0.000 0.450 369 N N -1.370 117.388 118.700 0.096 0.000 2.104 369 N HA -0.226 4.261 4.740 -0.421 0.000 0.190 369 N C 1.800 177.374 175.510 0.107 0.000 1.024 369 N CA 1.172 54.341 53.050 0.198 0.000 0.853 369 N CB -0.298 38.409 38.487 0.366 0.000 1.008 369 N HN 0.262 nan 8.380 nan 0.000 0.424 370 H N 1.059 120.092 119.070 -0.062 0.000 2.357 370 H HA 0.058 4.365 4.556 -0.416 0.000 0.301 370 H C 1.918 176.989 175.328 -0.429 0.000 1.082 370 H CA 1.196 57.105 56.048 -0.232 0.000 1.342 370 H CB -0.226 29.409 29.762 -0.212 0.000 1.389 370 H HN 0.111 nan 8.280 nan 0.000 0.511 371 L N -0.477 120.374 121.223 -0.621 0.000 2.187 371 L HA -0.150 3.938 4.340 -0.421 0.000 0.213 371 L C 1.952 178.577 176.870 -0.409 0.000 1.100 371 L CA 1.666 56.133 54.840 -0.621 0.000 0.765 371 L CB -0.369 41.327 42.059 -0.605 0.000 0.904 371 L HN 0.328 nan 8.230 nan 0.000 0.437 372 T N -2.003 112.390 114.554 -0.269 0.000 3.160 372 T HA -0.059 4.039 4.350 -0.421 0.000 0.257 372 T C 1.642 176.235 174.700 -0.180 0.000 1.147 372 T CA 1.244 63.277 62.100 -0.112 0.000 1.064 372 T CB -0.229 68.672 68.868 0.055 0.000 0.949 372 T HN 0.496 nan 8.240 nan 0.000 0.526 373 T N -0.643 113.621 114.554 -0.484 0.000 3.105 373 T HA 0.394 4.492 4.350 -0.421 0.000 0.253 373 T C 0.376 174.214 174.700 -1.437 0.000 1.047 373 T CA -0.359 61.239 62.100 -0.838 0.000 0.944 373 T CB -0.473 67.905 68.868 -0.817 0.000 1.016 373 T HN 0.258 nan 8.240 nan 0.000 0.544 374 I N 1.549 121.472 120.570 -1.078 0.000 2.359 374 I HA 0.409 4.326 4.170 -0.421 0.000 0.294 374 I C -0.734 175.009 176.117 -0.624 0.000 0.987 374 I CA -1.168 59.669 61.300 -0.773 0.000 1.225 374 I CB 1.268 38.999 38.000 -0.448 0.000 1.366 374 I HN 0.062 nan 8.210 nan 0.000 0.466 375 F N 6.227 126.175 119.950 -0.004 0.000 2.679 375 F HA 0.361 4.626 4.527 -0.438 0.000 0.354 375 F C -2.347 173.328 175.800 -0.208 0.000 1.423 375 F CA -2.371 55.560 58.000 -0.114 0.000 1.141 375 F CB -0.315 38.657 39.000 -0.045 0.000 1.168 375 F HN 0.221 nan 8.300 nan 0.000 0.530 376 P HA 0.184 nan 4.420 nan 0.000 0.282 376 P C 0.894 178.142 177.300 -0.087 0.000 1.287 376 P CA -0.207 62.909 63.100 0.025 0.000 0.792 376 P CB 1.323 33.108 31.700 0.140 0.000 1.163 377 E N -0.996 119.162 120.200 -0.070 0.000 2.153 377 E HA -0.020 4.078 4.350 -0.421 0.000 0.194 377 E C 0.297 176.836 176.600 -0.103 0.000 0.988 377 E CA 1.174 57.514 56.400 -0.100 0.000 0.811 377 E CB -0.231 29.452 29.700 -0.029 0.000 0.746 377 E HN 0.169 nan 8.360 nan 0.000 0.466 378 V N 0.768 120.657 119.914 -0.041 0.000 2.656 378 V HA 0.354 4.221 4.120 -0.421 0.000 0.307 378 V C -0.094 175.964 176.094 -0.060 0.000 1.051 378 V CA -0.846 61.382 62.300 -0.121 0.000 0.893 378 V CB 2.809 34.558 31.823 -0.123 0.000 0.999 378 V HN -0.042 nan 8.190 nan 0.000 0.426 379 R N 3.089 123.462 120.500 -0.212 0.000 2.740 379 R HA 0.731 4.819 4.340 -0.421 0.000 0.282 379 R C -1.939 174.104 176.300 -0.428 0.000 0.969 379 R CA -0.771 55.238 56.100 -0.152 0.000 0.918 379 R CB 1.966 32.223 30.300 -0.071 0.000 1.175 379 R HN 0.568 nan 8.270 nan 0.000 0.464 380 L N 3.676 124.620 121.223 -0.464 0.000 2.305 380 L HA 0.462 4.550 4.340 -0.421 0.000 0.284 380 L C -0.735 175.908 176.870 -0.379 0.000 1.013 380 L CA 0.073 54.539 54.840 -0.623 0.000 0.819 380 L CB 1.408 42.878 42.059 -0.983 0.000 1.227 380 L HN 0.722 nan 8.230 nan 0.000 0.417 381 K N 3.281 123.444 120.400 -0.394 0.000 2.673 381 K HA 0.467 4.535 4.320 -0.421 0.000 0.299 381 K C 0.626 177.086 176.600 -0.234 0.000 0.969 381 K CA -0.674 55.404 56.287 -0.347 0.000 1.151 381 K CB 0.580 32.749 32.500 -0.553 0.000 3.456 381 K HN 0.381 nan 8.250 nan 0.000 1.144 382 R N 0.390 120.667 120.500 -0.371 0.000 2.313 382 R HA 0.074 4.162 4.340 -0.421 0.000 0.199 382 R C -0.097 176.076 176.300 -0.212 0.000 0.958 382 R CA 0.593 56.556 56.100 -0.228 0.000 1.047 382 R CB 0.015 30.131 30.300 -0.307 0.000 0.955 382 R HN 0.362 nan 8.270 nan 0.000 0.481 388 G N 0.596 109.366 108.800 -0.049 0.000 2.880 388 G HA2 0.289 3.997 3.960 -0.421 0.000 0.209 388 G HA3 0.289 3.997 3.960 -0.421 0.000 0.209 388 G C 0.475 175.418 174.900 0.072 0.000 1.157 388 G CA 0.621 45.733 45.100 0.020 0.000 0.779 388 G HN 0.239 nan 8.290 nan 0.000 0.539 389 A N 0.548 123.390 122.820 0.037 0.000 2.301 389 A HA 0.572 4.640 4.320 -0.421 0.000 0.312 389 A C -0.795 176.849 177.584 0.100 0.000 1.182 389 A CA -0.582 51.473 52.037 0.030 0.000 0.826 389 A CB 0.785 19.636 19.000 -0.248 0.000 1.134 389 A HN 0.111 nan 8.150 nan 0.000 0.501 390 D N 1.372 121.879 120.400 0.178 0.000 2.414 390 D HA 0.397 4.785 4.640 -0.421 0.000 0.242 390 D C 1.040 177.466 176.300 0.210 0.000 1.129 390 D CA 1.022 55.146 54.000 0.206 0.000 0.885 390 D CB 0.803 41.734 40.800 0.217 0.000 1.198 390 D HN 0.705 nan 8.370 nan 0.000 0.437 391 G N 0.110 109.034 108.800 0.208 0.000 2.630 391 G HA2 0.476 4.184 3.960 -0.421 0.000 0.236 391 G HA3 0.476 4.184 3.960 -0.421 0.000 0.236 391 G C 0.281 175.329 174.900 0.246 0.000 1.248 391 G CA 0.098 45.335 45.100 0.227 0.000 0.844 391 G HN 0.558 nan 8.290 nan 0.000 0.588 392 G N 0.734 109.691 108.800 0.262 0.000 2.550 392 G HA2 0.689 4.397 3.960 -0.421 0.000 0.293 392 G HA3 0.689 4.397 3.960 -0.421 0.000 0.293 392 G C -3.138 171.876 174.900 0.191 0.000 1.402 392 G CA -0.784 44.437 45.100 0.200 0.000 0.784 392 G HN 0.606 nan 8.290 nan 0.000 0.482 393 P HA 0.032 nan 4.420 nan 0.000 0.271 393 P C 1.047 178.465 177.300 0.197 0.000 1.244 393 P CA -0.327 62.808 63.100 0.059 0.000 0.793 393 P CB 0.584 32.270 31.700 -0.024 0.000 0.984 394 W N 2.434 123.884 121.300 0.249 0.000 2.374 394 W HA -0.100 4.306 4.660 -0.422 0.000 0.288 394 W C 1.266 177.887 176.519 0.170 0.000 1.218 394 W CA 0.652 58.136 57.345 0.231 0.000 1.245 394 W CB -1.283 28.317 29.460 0.233 0.000 1.126 394 W HN 0.277 nan 8.180 nan 0.000 0.545 395 R N 0.483 120.513 120.500 -0.784 0.000 2.148 395 R HA -0.011 4.076 4.340 -0.421 0.000 0.227 395 R C 2.548 178.756 176.300 -0.152 0.000 1.103 395 R CA 1.142 56.827 56.100 -0.692 0.000 0.983 395 R CB -0.294 29.497 30.300 -0.848 0.000 0.874 395 R HN 0.158 nan 8.270 nan 0.000 0.451 396 R N 0.431 120.901 120.500 -0.049 0.000 2.153 396 R HA 0.051 4.138 4.340 -0.421 0.000 0.218 396 R C 2.119 178.575 176.300 0.260 0.000 1.072 396 R CA 0.595 56.788 56.100 0.155 0.000 0.990 396 R CB -0.042 30.347 30.300 0.148 0.000 0.889 396 R HN 0.199 nan 8.270 nan 0.000 0.452 397 L N -0.390 120.937 121.223 0.173 0.000 2.191 397 L HA -0.219 3.869 4.340 -0.421 0.000 0.212 397 L C 2.135 179.054 176.870 0.083 0.000 1.103 397 L CA 0.894 55.800 54.840 0.110 0.000 0.769 397 L CB -0.353 41.718 42.059 0.020 0.000 0.908 397 L HN 0.286 nan 8.230 nan 0.000 0.438 398 c N -0.799 117.868 118.600 0.112 0.000 2.512 398 c HA 0.191 4.509 4.570 -0.421 0.000 0.276 398 c C 2.998 177.101 174.090 0.022 0.000 1.368 398 c CA 0.216 56.549 56.329 0.008 0.000 1.755 398 c CB -0.670 41.910 42.510 0.117 0.000 2.008 398 c HN 0.557 nan 8.230 nan 0.000 0.511 399 A N 0.627 123.554 122.820 0.179 0.000 1.929 399 A HA -0.024 4.043 4.320 -0.421 0.000 0.216 399 A C 2.176 179.938 177.584 0.297 0.000 1.176 399 A CA 0.972 53.169 52.037 0.267 0.000 0.628 399 A CB -0.568 18.597 19.000 0.275 0.000 0.816 399 A HN 0.491 nan 8.150 nan 0.000 0.444 400 L N 0.676 122.009 121.223 0.183 0.000 1.994 400 L HA -0.071 4.016 4.340 -0.421 0.000 0.208 400 L C -0.660 176.260 176.870 0.084 0.000 1.071 400 L CA 2.677 57.439 54.840 -0.129 0.000 0.745 400 L CB -1.732 40.091 42.059 -0.392 0.000 0.892 400 L HN 0.222 nan 8.230 nan 0.000 0.431 401 P HA -0.135 nan 4.420 nan 0.000 0.216 401 P C 1.506 178.840 177.300 0.056 0.000 1.150 401 P CA 1.919 65.056 63.100 0.062 0.000 0.837 401 P CB -0.102 31.575 31.700 -0.038 0.000 0.786 402 A N -0.338 122.506 122.820 0.040 0.000 1.902 402 A HA -0.195 3.873 4.320 -0.421 0.000 0.217 402 A C 2.155 179.792 177.584 0.088 0.000 1.181 402 A CA 1.370 53.445 52.037 0.063 0.000 0.623 402 A CB -1.846 17.233 19.000 0.132 0.000 0.818 402 A HN 0.136 nan 8.150 nan 0.000 0.443 403 F N -0.765 119.141 119.950 -0.073 0.000 2.069 403 F HA -0.222 4.024 4.527 -0.468 0.000 0.298 403 F C 2.010 177.623 175.800 -0.313 0.000 1.113 403 F CA 2.018 59.880 58.000 -0.231 0.000 1.214 403 F CB -0.535 38.256 39.000 -0.349 0.000 0.978 403 F HN 0.402 nan 8.300 nan 0.000 0.474 404 W N -0.524 120.759 121.300 -0.028 0.000 2.418 404 W HA -0.051 4.571 4.660 -0.063 0.000 0.292 404 W C 2.350 178.716 176.519 -0.256 0.000 1.213 404 W CA 0.996 58.227 57.345 -0.190 0.000 1.283 404 W CB -0.735 28.658 29.460 -0.111 0.000 1.119 404 W HN -0.220 nan 8.180 nan 0.000 0.542 405 V N 0.619 120.510 119.914 -0.039 0.000 2.343 405 V HA -0.219 3.648 4.120 -0.421 0.000 0.247 405 V C 2.414 178.499 176.094 -0.016 0.000 1.051 405 V CA 2.116 64.321 62.300 -0.157 0.000 1.036 405 V CB -1.544 30.222 31.823 -0.095 0.000 0.654 405 V HN 0.365 nan 8.190 nan 0.000 0.451 406 G N -0.412 108.369 108.800 -0.032 0.000 2.442 406 G HA2 -0.209 3.499 3.960 -0.421 0.000 0.219 406 G HA3 -0.209 3.499 3.960 -0.421 0.000 0.219 406 G C 1.566 176.432 174.900 -0.057 0.000 1.141 406 G CA 1.002 46.084 45.100 -0.030 0.000 0.763 406 G HN 0.484 nan 8.290 nan 0.000 0.554 407 L N -0.735 120.404 121.223 -0.139 0.000 2.202 407 L HA 0.265 4.353 4.340 -0.421 0.000 0.205 407 L C 2.507 179.388 176.870 0.018 0.000 1.083 407 L CA 0.381 55.148 54.840 -0.122 0.000 0.790 407 L CB -0.066 41.819 42.059 -0.290 0.000 0.942 407 L HN 0.148 nan 8.230 nan 0.000 0.452 408 L N -2.562 118.703 121.223 0.071 0.000 2.575 408 L HA 0.038 4.126 4.340 -0.421 0.000 0.228 408 L C 1.533 178.585 176.870 0.304 0.000 1.075 408 L CA 0.038 54.954 54.840 0.126 0.000 0.867 408 L CB 0.080 42.173 42.059 0.056 0.000 1.097 408 L HN 0.168 nan 8.230 nan 0.000 0.485 409 Y N -0.265 120.099 120.300 0.106 0.000 2.457 409 Y HA 0.187 4.496 4.550 -0.402 0.000 0.263 409 Y C 0.657 176.710 175.900 0.255 0.000 1.164 409 Y CA -0.628 57.630 58.100 0.262 0.000 1.274 409 Y CB 0.038 38.664 38.460 0.277 0.000 1.097 409 Y HN 0.023 nan 8.280 nan 0.000 0.523 410 D N 0.327 120.897 120.400 0.283 0.000 2.344 410 D HA 0.059 4.446 4.640 -0.421 0.000 0.239 410 D C 0.753 177.136 176.300 0.138 0.000 1.064 410 D CA 0.076 54.177 54.000 0.169 0.000 0.829 410 D CB 1.893 42.756 40.800 0.105 0.000 1.129 410 D HN 0.024 nan 8.370 nan 0.000 0.506 411 E N 2.589 122.861 120.200 0.121 0.000 2.106 411 E HA -0.155 3.943 4.350 -0.421 0.000 0.192 411 E C 0.788 177.426 176.600 0.063 0.000 0.984 411 E CA 1.476 57.937 56.400 0.101 0.000 0.806 411 E CB 0.253 30.002 29.700 0.083 0.000 0.750 411 E HN 0.466 nan 8.360 nan 0.000 0.458 412 D N -0.800 119.628 120.400 0.046 0.000 2.183 412 D HA -0.078 4.310 4.640 -0.421 0.000 0.203 412 D C 1.939 178.253 176.300 0.023 0.000 0.969 412 D CA 0.788 54.805 54.000 0.028 0.000 0.842 412 D CB -0.073 40.738 40.800 0.020 0.000 0.957 412 D HN 0.114 nan 8.370 nan 0.000 0.484 413 V N 1.156 121.087 119.914 0.028 0.000 2.358 413 V HA -0.178 3.689 4.120 -0.421 0.000 0.246 413 V C 2.425 178.526 176.094 0.011 0.000 1.047 413 V CA 0.874 63.181 62.300 0.012 0.000 1.035 413 V CB -0.394 31.433 31.823 0.007 0.000 0.658 413 V HN 0.125 nan 8.190 nan 0.000 0.452 414 L N 0.223 121.468 121.223 0.036 0.000 2.012 414 L HA -0.201 3.886 4.340 -0.421 0.000 0.210 414 L C 2.461 179.341 176.870 0.016 0.000 1.073 414 L CA 2.238 57.099 54.840 0.035 0.000 0.748 414 L CB -0.797 41.303 42.059 0.069 0.000 0.891 414 L HN 0.344 nan 8.230 nan 0.000 0.431 415 Q N -0.630 119.182 119.800 0.019 0.000 2.084 415 Q HA -0.160 3.927 4.340 -0.421 0.000 0.202 415 Q C 2.264 178.260 176.000 -0.006 0.000 0.978 415 Q CA 2.208 58.016 55.803 0.008 0.000 0.844 415 Q CB -0.399 28.348 28.738 0.014 0.000 0.898 415 Q HN 0.598 nan 8.270 nan 0.000 0.426 416 S N -0.885 114.812 115.700 -0.006 0.000 2.383 416 S HA -0.132 4.086 4.470 -0.421 0.000 0.229 416 S C 1.893 176.474 174.600 -0.033 0.000 1.030 416 S CA 1.251 59.443 58.200 -0.014 0.000 1.002 416 S CB -0.374 62.821 63.200 -0.008 0.000 0.829 416 S HN 0.264 nan 8.310 nan 0.000 0.467 417 V N 2.019 121.910 119.914 -0.040 0.000 2.358 417 V HA -0.124 3.743 4.120 -0.421 0.000 0.246 417 V C 2.152 178.182 176.094 -0.107 0.000 1.047 417 V CA 1.420 63.678 62.300 -0.070 0.000 1.035 417 V CB -0.679 31.115 31.823 -0.048 0.000 0.658 417 V HN 0.427 nan 8.190 nan 0.000 0.452 418 L N -0.216 120.966 121.223 -0.069 0.000 2.083 418 L HA -0.178 3.909 4.340 -0.421 0.000 0.209 418 L C 2.365 179.183 176.870 -0.085 0.000 1.083 418 L CA 1.494 56.291 54.840 -0.070 0.000 0.752 418 L CB -0.746 41.295 42.059 -0.030 0.000 0.899 418 L HN 0.353 nan 8.230 nan 0.000 0.433 419 D N 0.069 120.431 120.400 -0.062 0.000 2.117 419 D HA -0.183 4.205 4.640 -0.421 0.000 0.198 419 D C 2.081 178.336 176.300 -0.076 0.000 0.982 419 D CA 1.032 55.003 54.000 -0.049 0.000 0.828 419 D CB -0.211 40.576 40.800 -0.022 0.000 0.967 419 D HN 0.146 nan 8.370 nan 0.000 0.464 420 L N 0.726 121.888 121.223 -0.101 0.000 2.083 420 L HA -0.117 3.971 4.340 -0.421 0.000 0.209 420 L C 2.038 178.715 176.870 -0.320 0.000 1.083 420 L CA 1.874 56.648 54.840 -0.109 0.000 0.752 420 L CB -0.622 41.392 42.059 -0.076 0.000 0.899 420 L HN 0.125 nan 8.230 nan 0.000 0.433 421 T N -4.329 109.888 114.554 -0.561 0.000 3.086 421 T HA 0.294 4.392 4.350 -0.421 0.000 0.250 421 T C 1.787 176.139 174.700 -0.580 0.000 1.074 421 T CA 0.307 61.719 62.100 -1.146 0.000 0.988 421 T CB -0.216 68.046 68.868 -1.010 0.000 0.988 421 T HN 0.278 nan 8.240 nan 0.000 0.530 422 A N 3.371 126.043 122.820 -0.246 0.000 1.917 422 A HA -0.176 3.892 4.320 -0.421 0.000 0.219 422 A C 1.995 179.580 177.584 0.002 0.000 1.182 422 A CA 1.961 53.953 52.037 -0.074 0.000 0.633 422 A CB -0.768 18.215 19.000 -0.030 0.000 0.819 422 A HN 0.718 nan 8.150 nan 0.000 0.448 423 D N -2.495 117.944 120.400 0.066 0.000 2.342 423 D HA 0.037 4.425 4.640 -0.421 0.000 0.221 423 D C -0.340 176.151 176.300 0.317 0.000 1.101 423 D CA -0.592 53.502 54.000 0.157 0.000 0.837 423 D CB -0.486 40.394 40.800 0.133 0.000 0.938 423 D HN 0.387 nan 8.370 nan 0.000 0.508 424 W N 2.560 123.879 121.300 0.030 0.000 2.251 424 W HA 0.286 4.687 4.660 -0.431 0.000 0.327 424 W C 1.063 177.541 176.519 -0.068 0.000 1.361 424 W CA -1.032 56.333 57.345 0.034 0.000 1.234 424 W CB 0.117 29.584 29.460 0.012 0.000 1.212 424 W HN -0.133 nan 8.180 nan 0.000 0.557 425 T N 1.116 115.757 114.554 0.145 0.000 2.899 425 T HA 0.261 4.359 4.350 -0.421 0.000 0.284 425 T C -1.647 173.024 174.700 -0.048 0.000 1.004 425 T CA -1.666 60.448 62.100 0.024 0.000 1.043 425 T CB 1.686 70.564 68.868 0.017 0.000 1.013 425 T HN 0.075 nan 8.240 nan 0.000 0.518 426 P HA -0.100 nan 4.420 nan 0.000 0.216 426 P C 1.627 178.889 177.300 -0.063 0.000 1.153 426 P CA 1.652 64.684 63.100 -0.113 0.000 0.858 426 P CB -0.310 31.348 31.700 -0.070 0.000 0.789 427 A N -0.304 122.496 122.820 -0.033 0.000 1.930 427 A HA -0.212 3.856 4.320 -0.421 0.000 0.217 427 A C 2.162 179.733 177.584 -0.022 0.000 1.175 427 A CA 1.568 53.593 52.037 -0.019 0.000 0.627 427 A CB -1.121 17.874 19.000 -0.009 0.000 0.815 427 A HN 0.178 nan 8.150 nan 0.000 0.443 428 E N -0.428 119.761 120.200 -0.019 0.000 2.051 428 E HA -0.175 3.923 4.350 -0.421 0.000 0.192 428 E C 2.345 178.881 176.600 -0.107 0.000 0.991 428 E CA 1.111 57.497 56.400 -0.024 0.000 0.799 428 E CB -0.160 29.563 29.700 0.040 0.000 0.748 428 E HN 0.523 nan 8.360 nan 0.000 0.449 429 R N 0.882 121.330 120.500 -0.087 0.000 2.081 429 R HA -0.082 4.005 4.340 -0.421 0.000 0.235 429 R C 1.461 177.728 176.300 -0.056 0.000 1.131 429 R CA 0.691 56.745 56.100 -0.076 0.000 0.960 429 R CB -0.196 30.062 30.300 -0.070 0.000 0.856 429 R HN 0.081 nan 8.270 nan 0.000 0.436 433 R N 1.734 122.229 120.500 -0.008 0.000 2.091 433 R HA -0.089 3.998 4.340 -0.421 0.000 0.238 433 R C 1.200 177.541 176.300 0.068 0.000 1.136 433 R CA 2.470 58.593 56.100 0.039 0.000 0.959 433 R CB -0.277 30.050 30.300 0.045 0.000 0.856 433 R HN 0.531 nan 8.270 nan 0.000 0.437 434 N N -0.335 118.402 118.700 0.063 0.000 2.376 434 N HA -0.054 4.433 4.740 -0.421 0.000 0.177 434 N C 1.636 177.213 175.510 0.112 0.000 1.024 434 N CA 0.615 53.727 53.050 0.104 0.000 0.893 434 N CB 0.164 38.704 38.487 0.090 0.000 0.980 434 N HN 0.154 nan 8.380 nan 0.000 0.439 435 K N 0.453 120.887 120.400 0.056 0.000 2.211 435 K HA 0.109 4.176 4.320 -0.421 0.000 0.201 435 K C 1.758 178.374 176.600 0.028 0.000 1.052 435 K CA 0.174 56.479 56.287 0.030 0.000 0.973 435 K CB 0.239 32.735 32.500 -0.006 0.000 0.766 435 K HN -0.072 nan 8.250 nan 0.000 0.466 436 V N 2.012 121.944 119.914 0.029 0.000 2.324 436 V HA -0.200 3.667 4.120 -0.421 0.000 0.250 436 V C -1.217 174.917 176.094 0.065 0.000 1.060 436 V CA 1.893 64.209 62.300 0.027 0.000 1.042 436 V CB -1.031 30.808 31.823 0.027 0.000 0.650 436 V HN 0.223 nan 8.190 nan 0.000 0.450 437 P HA -0.128 nan 4.420 nan 0.000 0.218 437 P C 1.656 179.087 177.300 0.220 0.000 1.146 437 P CA 1.398 64.631 63.100 0.221 0.000 0.813 437 P CB -0.009 31.891 31.700 0.332 0.000 0.778 438 V N -1.236 118.716 119.914 0.064 0.000 2.436 438 V HA -0.071 3.796 4.120 -0.421 0.000 0.240 438 V C 2.185 178.206 176.094 -0.122 0.000 1.040 438 V CA 2.312 64.516 62.300 -0.159 0.000 1.052 438 V CB -1.481 30.160 31.823 -0.303 0.000 0.707 438 V HN 0.199 nan 8.190 nan 0.000 0.469 439 T N -2.994 111.512 114.554 -0.079 0.000 3.040 439 T HA 0.448 4.545 4.350 -0.421 0.000 0.250 439 T C 1.364 176.027 174.700 -0.061 0.000 1.058 439 T CA 0.766 62.819 62.100 -0.079 0.000 0.988 439 T CB 0.625 69.448 68.868 -0.076 0.000 0.993 439 T HN 0.856 nan 8.240 nan 0.000 0.519 440 G N 2.558 111.335 108.800 -0.039 0.000 2.611 440 G HA2 -0.318 3.390 3.960 -0.421 0.000 0.301 440 G HA3 -0.318 3.390 3.960 -0.421 0.000 0.301 440 G C 0.648 175.519 174.900 -0.048 0.000 1.233 440 G CA 0.335 45.414 45.100 -0.036 0.000 0.993 440 G HN 0.487 nan 8.290 nan 0.000 0.553 441 L N 0.596 121.785 121.223 -0.057 0.000 2.465 441 L HA 0.115 4.202 4.340 -0.421 0.000 0.224 441 L C 2.438 179.256 176.870 -0.088 0.000 1.145 441 L CA 1.272 56.072 54.840 -0.067 0.000 0.834 441 L CB -0.270 41.752 42.059 -0.062 0.000 0.944 441 L HN 0.428 nan 8.230 nan 0.000 0.451 442 K N -0.480 119.872 120.400 -0.080 0.000 2.458 442 K HA 0.075 4.143 4.320 -0.421 0.000 0.194 442 K C 0.287 176.840 176.600 -0.079 0.000 1.024 442 K CA -0.082 56.154 56.287 -0.086 0.000 1.108 442 K CB 0.088 32.545 32.500 -0.072 0.000 0.846 442 K HN 0.099 nan 8.250 nan 0.000 0.518 443 T N 3.984 118.494 114.554 -0.073 0.000 2.829 443 T HA 0.068 4.166 4.350 -0.421 0.000 0.293 443 T C -2.466 172.207 174.700 -0.045 0.000 0.970 443 T CA -1.073 60.992 62.100 -0.058 0.000 1.168 443 T CB 0.544 69.376 68.868 -0.060 0.000 0.911 443 T HN -0.032 nan 8.240 nan 0.000 0.535 444 P HA 0.224 nan 4.420 nan 0.000 0.268 444 P C -0.931 176.414 177.300 0.074 0.000 1.204 444 P CA -0.248 62.849 63.100 -0.005 0.000 0.768 444 P CB 0.230 31.920 31.700 -0.017 0.000 0.842 445 F N 4.704 124.577 119.950 -0.128 0.000 2.617 445 F HA 0.391 4.672 4.527 -0.410 0.000 0.325 445 F C 0.871 176.601 175.800 -0.116 0.000 1.179 445 F CA -0.665 57.239 58.000 -0.161 0.000 0.965 445 F CB 0.849 39.719 39.000 -0.217 0.000 1.232 445 F HN 0.387 nan 8.300 nan 0.000 0.461 446 R N 2.006 122.180 120.500 -0.542 0.000 3.812 446 R HA -0.284 3.803 4.340 -0.421 0.000 0.448 446 R C -0.117 176.052 176.300 -0.219 0.000 0.241 446 R CA 2.126 57.943 56.100 -0.472 0.000 1.418 446 R CB -0.963 28.925 30.300 -0.687 0.000 0.951 446 R HN 0.654 nan 8.270 nan 0.000 0.584 447 D N 1.118 121.422 120.400 -0.160 0.000 2.463 447 D HA 0.276 4.664 4.640 -0.421 0.000 0.224 447 D C 0.532 176.842 176.300 0.017 0.000 1.174 447 D CA 0.952 54.915 54.000 -0.062 0.000 0.829 447 D CB 1.026 41.793 40.800 -0.054 0.000 0.993 447 D HN 0.467 nan 8.370 nan 0.000 0.497 448 G N -0.208 108.622 108.800 0.049 0.000 3.003 448 G HA2 0.602 4.309 3.960 -0.421 0.000 0.243 448 G HA3 0.602 4.309 3.960 -0.421 0.000 0.243 448 G C -1.188 173.709 174.900 -0.004 0.000 1.176 448 G CA -0.493 44.707 45.100 0.168 0.000 0.812 448 G HN 0.047 nan 8.290 nan 0.000 0.584 449 L N 0.149 121.195 121.223 -0.294 0.000 2.319 449 L HA 0.453 4.541 4.340 -0.421 0.000 0.267 449 L C 1.228 177.960 176.870 -0.231 0.000 1.011 449 L CA -0.815 53.827 54.840 -0.330 0.000 0.818 449 L CB 2.180 43.941 42.059 -0.496 0.000 1.316 449 L HN 0.456 nan 8.230 nan 0.000 0.432 450 L N 1.496 122.654 121.223 -0.110 0.000 2.127 450 L HA -0.173 3.915 4.340 -0.421 0.000 0.211 450 L C 2.476 179.314 176.870 -0.052 0.000 1.089 450 L CA 1.821 56.623 54.840 -0.063 0.000 0.757 450 L CB -0.665 41.337 42.059 -0.095 0.000 0.899 450 L HN 0.701 nan 8.230 nan 0.000 0.434 451 K N -1.117 119.208 120.400 -0.126 0.000 2.107 451 K HA -0.289 3.779 4.320 -0.421 0.000 0.211 451 K C 1.978 178.618 176.600 0.068 0.000 1.049 451 K CA 2.340 58.591 56.287 -0.061 0.000 0.927 451 K CB -0.320 32.121 32.500 -0.097 0.000 0.714 451 K HN 0.637 nan 8.250 nan 0.000 0.452 452 H N -1.096 118.016 119.070 0.070 0.000 2.423 452 H HA -0.073 4.231 4.556 -0.420 0.000 0.297 452 H C 2.067 177.464 175.328 0.113 0.000 1.075 452 H CA 1.009 57.105 56.048 0.081 0.000 1.342 452 H CB 0.223 30.035 29.762 0.083 0.000 1.395 452 H HN 0.009 nan 8.280 nan 0.000 0.530 453 V N 0.973 121.044 119.914 0.261 0.000 2.379 453 V HA -0.198 3.669 4.120 -0.421 0.000 0.245 453 V C 2.667 178.875 176.094 0.189 0.000 1.044 453 V CA 1.411 63.864 62.300 0.256 0.000 1.036 453 V CB -0.771 31.249 31.823 0.327 0.000 0.664 453 V HN 0.522 nan 8.190 nan 0.000 0.453 454 A N -0.040 122.867 122.820 0.145 0.000 1.933 454 A HA -0.253 3.815 4.320 -0.421 0.000 0.218 454 A C 2.150 179.801 177.584 0.112 0.000 1.175 454 A CA 1.916 54.026 52.037 0.122 0.000 0.628 454 A CB -0.479 18.564 19.000 0.071 0.000 0.814 454 A HN 0.618 nan 8.150 nan 0.000 0.444 455 E N -0.023 120.243 120.200 0.110 0.000 2.070 455 E HA -0.230 3.868 4.350 -0.421 0.000 0.197 455 E C 1.550 178.199 176.600 0.082 0.000 1.004 455 E CA 1.468 57.923 56.400 0.091 0.000 0.805 455 E CB -0.228 29.532 29.700 0.100 0.000 0.744 455 E HN 0.556 nan 8.360 nan 0.000 0.451 456 D N 0.001 120.459 120.400 0.097 0.000 2.117 456 D HA -0.112 4.276 4.640 -0.421 0.000 0.198 456 D C 2.075 178.410 176.300 0.058 0.000 0.982 456 D CA 0.730 54.776 54.000 0.077 0.000 0.828 456 D CB -0.259 40.597 40.800 0.094 0.000 0.967 456 D HN 0.023 nan 8.370 nan 0.000 0.464 457 V N 1.024 120.983 119.914 0.075 0.000 2.358 457 V HA -0.189 3.679 4.120 -0.421 0.000 0.246 457 V C 2.409 178.513 176.094 0.017 0.000 1.047 457 V CA 0.923 63.245 62.300 0.037 0.000 1.035 457 V CB -0.372 31.501 31.823 0.083 0.000 0.658 457 V HN 0.133 nan 8.190 nan 0.000 0.452 458 L N 0.408 121.681 121.223 0.084 0.000 2.017 458 L HA -0.153 3.935 4.340 -0.421 0.000 0.208 458 L C 2.410 179.301 176.870 0.035 0.000 1.073 458 L CA 2.027 56.920 54.840 0.089 0.000 0.745 458 L CB -0.890 41.225 42.059 0.093 0.000 0.894 458 L HN 0.208 nan 8.230 nan 0.000 0.432 459 K N -0.634 119.784 120.400 0.030 0.000 2.097 459 K HA -0.172 3.896 4.320 -0.421 0.000 0.206 459 K C 2.138 178.739 176.600 0.002 0.000 1.049 459 K CA 1.644 57.943 56.287 0.019 0.000 0.933 459 K CB -0.203 32.310 32.500 0.022 0.000 0.717 459 K HN 0.395 nan 8.250 nan 0.000 0.442 460 L N 0.255 121.471 121.223 -0.011 0.000 2.056 460 L HA -0.138 3.950 4.340 -0.421 0.000 0.207 460 L C 2.602 179.440 176.870 -0.054 0.000 1.078 460 L CA 1.122 55.945 54.840 -0.029 0.000 0.749 460 L CB -0.452 41.584 42.059 -0.039 0.000 0.901 460 L HN 0.202 nan 8.230 nan 0.000 0.433 461 A N 0.227 122.988 122.820 -0.099 0.000 1.908 461 A HA -0.236 3.831 4.320 -0.421 0.000 0.218 461 A C 2.295 179.855 177.584 -0.041 0.000 1.181 461 A CA 1.769 53.725 52.037 -0.135 0.000 0.627 461 A CB -0.358 18.502 19.000 -0.234 0.000 0.818 461 A HN 0.328 nan 8.150 nan 0.000 0.445 462 K N -0.409 119.988 120.400 -0.005 0.000 2.097 462 K HA -0.142 3.926 4.320 -0.421 0.000 0.206 462 K C 1.532 178.141 176.600 0.016 0.000 1.049 462 K CA 1.335 57.634 56.287 0.020 0.000 0.933 462 K CB -0.266 32.250 32.500 0.026 0.000 0.717 462 K HN 0.404 nan 8.250 nan 0.000 0.442 463 D N 0.454 120.858 120.400 0.006 0.000 2.104 463 D HA -0.142 4.245 4.640 -0.421 0.000 0.194 463 D C 2.032 178.339 176.300 0.012 0.000 0.994 463 D CA 1.559 55.563 54.000 0.007 0.000 0.830 463 D CB -0.620 40.182 40.800 0.003 0.000 0.959 463 D HN 0.352 nan 8.370 nan 0.000 0.452 464 G N 0.811 109.617 108.800 0.011 0.000 2.476 464 G HA2 -0.226 3.481 3.960 -0.421 0.000 0.218 464 G HA3 -0.226 3.481 3.960 -0.421 0.000 0.218 464 G C 1.818 176.744 174.900 0.043 0.000 1.164 464 G CA 0.500 45.618 45.100 0.030 0.000 0.768 464 G HN 0.264 nan 8.290 nan 0.000 0.560 465 L N 0.108 121.358 121.223 0.044 0.000 2.109 465 L HA -0.008 4.080 4.340 -0.421 0.000 0.207 465 L C 2.958 179.857 176.870 0.048 0.000 1.086 465 L CA 0.925 55.805 54.840 0.067 0.000 0.760 465 L CB -0.394 41.717 42.059 0.087 0.000 0.910 465 L HN 0.258 nan 8.230 nan 0.000 0.437 466 E N 0.407 120.626 120.200 0.032 0.000 2.051 466 E HA -0.226 3.872 4.350 -0.421 0.000 0.192 466 E C 2.264 178.858 176.600 -0.010 0.000 0.991 466 E CA 1.121 57.532 56.400 0.018 0.000 0.799 466 E CB -0.173 29.536 29.700 0.015 0.000 0.748 466 E HN 0.479 nan 8.360 nan 0.000 0.449 467 R N 0.585 121.078 120.500 -0.012 0.000 2.148 467 R HA -0.032 4.056 4.340 -0.421 0.000 0.227 467 R C 2.394 178.643 176.300 -0.084 0.000 1.103 467 R CA 0.584 56.663 56.100 -0.034 0.000 0.983 467 R CB -0.141 30.151 30.300 -0.014 0.000 0.874 467 R HN 0.049 nan 8.270 nan 0.000 0.451 468 R N -0.520 119.927 120.500 -0.089 0.000 2.152 468 R HA -0.101 3.987 4.340 -0.421 0.000 0.232 468 R C 1.294 177.266 176.300 -0.546 0.000 1.117 468 R CA 1.187 57.158 56.100 -0.214 0.000 0.981 468 R CB -0.040 30.221 30.300 -0.065 0.000 0.870 468 R HN 0.486 nan 8.270 nan 0.000 0.451 469 G N -1.162 107.436 108.800 -0.336 0.000 2.176 469 G HA2 -0.271 3.437 3.960 -0.421 0.000 0.253 469 G HA3 -0.271 3.437 3.960 -0.421 0.000 0.253 469 G C 0.248 175.031 174.900 -0.196 0.000 0.979 469 G CA 0.290 45.214 45.100 -0.293 0.000 0.641 469 G HN 0.351 nan 8.290 nan 0.000 0.530 470 Y N 0.963 121.339 120.300 0.127 0.000 2.468 470 Y HA 0.332 4.628 4.550 -0.424 0.000 0.268 470 Y C 1.529 177.598 175.900 0.282 0.000 1.177 470 Y CA -0.188 58.025 58.100 0.188 0.000 1.265 470 Y CB 0.311 38.898 38.460 0.212 0.000 1.103 470 Y HN 0.312 nan 8.280 nan 0.000 0.522 471 K N -0.055 120.522 120.400 0.294 0.000 3.125 471 K HA -0.266 3.801 4.320 -0.421 0.000 0.268 471 K C -0.011 176.787 176.600 0.329 0.000 1.078 471 K CA 0.875 57.318 56.287 0.261 0.000 0.775 471 K CB -2.076 30.552 32.500 0.214 0.000 1.253 471 K HN 0.559 nan 8.250 nan 0.000 0.486 472 E N 0.231 120.579 120.200 0.247 0.000 2.479 472 E HA 0.030 4.128 4.350 -0.421 0.000 0.193 472 E C 1.562 178.267 176.600 0.176 0.000 1.049 472 E CA 0.299 56.810 56.400 0.185 0.000 0.870 472 E CB 0.382 30.201 29.700 0.198 0.000 0.944 472 E HN 0.227 nan 8.360 nan 0.000 0.492 473 V N 0.752 120.734 119.914 0.113 0.000 2.594 473 V HA -0.163 3.705 4.120 -0.421 0.000 0.253 473 V C 1.970 178.094 176.094 0.050 0.000 1.069 473 V CA 2.168 64.520 62.300 0.086 0.000 1.082 473 V CB -0.438 31.420 31.823 0.058 0.000 0.680 473 V HN 0.421 nan 8.190 nan 0.000 0.469 474 G N -1.102 107.679 108.800 -0.031 0.000 2.470 474 G HA2 -0.241 3.467 3.960 -0.421 0.000 0.220 474 G HA3 -0.241 3.467 3.960 -0.421 0.000 0.220 474 G C 1.257 176.078 174.900 -0.132 0.000 1.121 474 G CA 0.696 45.730 45.100 -0.110 0.000 0.766 474 G HN 0.549 nan 8.290 nan 0.000 0.553 475 F N 0.287 120.263 119.950 0.043 0.000 2.546 475 F HA 0.168 4.447 4.527 -0.414 0.000 0.298 475 F C 2.146 177.966 175.800 0.034 0.000 1.120 475 F CA 0.442 58.464 58.000 0.037 0.000 1.456 475 F CB 0.038 39.058 39.000 0.033 0.000 1.088 475 F HN 0.075 nan 8.300 nan 0.000 0.572 476 L N -0.699 120.629 121.223 0.175 0.000 2.607 476 L HA 0.043 4.130 4.340 -0.421 0.000 0.228 476 L C 1.576 178.470 176.870 0.041 0.000 1.123 476 L CA -0.059 54.853 54.840 0.120 0.000 0.890 476 L CB -0.397 41.735 42.059 0.123 0.000 1.103 476 L HN -0.013 nan 8.230 nan 0.000 0.468 477 N N 1.278 119.986 118.700 0.014 0.000 2.223 477 N HA -0.161 4.327 4.740 -0.421 0.000 0.185 477 N C 1.917 177.395 175.510 -0.053 0.000 1.016 477 N CA 1.427 54.463 53.050 -0.024 0.000 0.863 477 N CB -0.088 38.375 38.487 -0.039 0.000 0.983 477 N HN 0.303 nan 8.380 nan 0.000 0.429 478 A N 0.315 123.098 122.820 -0.061 0.000 2.121 478 A HA -0.037 4.030 4.320 -0.421 0.000 0.218 478 A C 1.896 179.376 177.584 -0.172 0.000 1.154 478 A CA 1.382 53.348 52.037 -0.118 0.000 0.679 478 A CB -0.239 18.686 19.000 -0.124 0.000 0.795 478 A HN 0.229 nan 8.150 nan 0.000 0.458 479 V N -5.319 114.500 119.914 -0.158 0.000 3.477 479 V HA 0.144 4.011 4.120 -0.421 0.000 0.297 479 V C 1.530 177.545 176.094 -0.132 0.000 1.433 479 V CA 1.030 63.193 62.300 -0.228 0.000 1.052 479 V CB -0.582 31.042 31.823 -0.333 0.000 0.895 479 V HN 0.193 nan 8.190 nan 0.000 0.438 480 T N 0.719 115.226 114.554 -0.079 0.000 2.821 480 T HA -0.057 4.040 4.350 -0.421 0.000 0.267 480 T C 1.813 176.482 174.700 -0.050 0.000 1.046 480 T CA 1.883 63.956 62.100 -0.044 0.000 1.139 480 T CB -0.139 68.715 68.868 -0.023 0.000 0.871 480 T HN 0.465 nan 8.240 nan 0.000 0.454 481 E N 0.780 120.941 120.200 -0.065 0.000 2.152 481 E HA -0.011 4.087 4.350 -0.421 0.000 0.192 481 E C 2.442 179.000 176.600 -0.071 0.000 0.983 481 E CA 0.415 56.779 56.400 -0.060 0.000 0.818 481 E CB -0.493 29.171 29.700 -0.061 0.000 0.758 481 E HN 0.292 nan 8.360 nan 0.000 0.467 482 V N 0.869 120.722 119.914 -0.102 0.000 2.255 482 V HA -0.231 3.636 4.120 -0.421 0.000 0.247 482 V C 2.520 178.564 176.094 -0.083 0.000 1.051 482 V CA 1.493 63.724 62.300 -0.114 0.000 1.018 482 V CB -0.539 31.173 31.823 -0.184 0.000 0.641 482 V HN 0.076 nan 8.190 nan 0.000 0.445 483 V N -0.521 119.349 119.914 -0.072 0.000 2.427 483 V HA -0.198 3.669 4.120 -0.421 0.000 0.248 483 V C 2.605 178.692 176.094 -0.011 0.000 1.051 483 V CA 1.844 64.124 62.300 -0.033 0.000 1.048 483 V CB -0.765 31.051 31.823 -0.011 0.000 0.666 483 V HN 0.422 nan 8.190 nan 0.000 0.456 484 R N 0.527 121.017 120.500 -0.016 0.000 2.070 484 R HA -0.162 3.926 4.340 -0.421 0.000 0.233 484 R C 2.464 178.761 176.300 -0.005 0.000 1.137 484 R CA 2.236 58.333 56.100 -0.005 0.000 0.945 484 R CB -0.603 29.690 30.300 -0.012 0.000 0.845 484 R HN 0.701 nan 8.270 nan 0.000 0.430 485 T N -3.828 110.714 114.554 -0.021 0.000 3.067 485 T HA 0.115 4.212 4.350 -0.421 0.000 0.257 485 T C 1.323 176.008 174.700 -0.025 0.000 1.105 485 T CA 0.815 62.902 62.100 -0.023 0.000 1.104 485 T CB 0.376 69.224 68.868 -0.035 0.000 0.925 485 T HN 0.437 nan 8.240 nan 0.000 0.498 486 G N 0.777 109.558 108.800 -0.031 0.000 2.153 486 G HA2 -0.213 3.494 3.960 -0.421 0.000 0.252 486 G HA3 -0.213 3.494 3.960 -0.421 0.000 0.252 486 G C 0.022 174.889 174.900 -0.055 0.000 0.994 486 G CA 0.137 45.213 45.100 -0.040 0.000 0.698 486 G HN 0.756 nan 8.290 nan 0.000 0.521 487 V N 2.074 121.952 119.914 -0.061 0.000 2.347 487 V HA 0.604 4.472 4.120 -0.421 0.000 0.280 487 V C 1.052 177.095 176.094 -0.085 0.000 1.021 487 V CA -0.072 62.186 62.300 -0.070 0.000 0.847 487 V CB 1.230 33.013 31.823 -0.066 0.000 0.990 487 V HN 0.669 nan 8.190 nan 0.000 0.444 488 T N 3.523 118.024 114.554 -0.088 0.000 2.868 488 T HA 0.253 4.351 4.350 -0.421 0.000 0.292 488 T C -1.589 173.051 174.700 -0.099 0.000 1.028 488 T CA -1.531 60.510 62.100 -0.099 0.000 1.059 488 T CB 1.210 70.029 68.868 -0.081 0.000 0.991 488 T HN 0.414 nan 8.240 nan 0.000 0.531 489 P HA -0.110 nan 4.420 nan 0.000 0.216 489 P C 1.635 178.893 177.300 -0.069 0.000 1.150 489 P CA 1.650 64.700 63.100 -0.083 0.000 0.843 489 P CB -0.350 31.304 31.700 -0.077 0.000 0.787 490 A N 0.025 122.799 122.820 -0.077 0.000 1.902 490 A HA -0.237 3.831 4.320 -0.421 0.000 0.217 490 A C 2.149 179.641 177.584 -0.154 0.000 1.181 490 A CA 1.720 53.685 52.037 -0.120 0.000 0.623 490 A CB -1.219 17.710 19.000 -0.117 0.000 0.818 490 A HN 0.206 nan 8.150 nan 0.000 0.443 491 E N -0.121 120.006 120.200 -0.123 0.000 2.150 491 E HA -0.173 3.924 4.350 -0.421 0.000 0.193 491 E C 1.783 178.317 176.600 -0.110 0.000 0.985 491 E CA 1.248 57.578 56.400 -0.117 0.000 0.814 491 E CB -0.282 29.360 29.700 -0.097 0.000 0.752 491 E HN 0.772 nan 8.360 nan 0.000 0.466 492 N N 0.503 119.142 118.700 -0.102 0.000 2.188 492 N HA -0.116 4.372 4.740 -0.421 0.000 0.184 492 N C 1.833 177.259 175.510 -0.139 0.000 1.018 492 N CA 0.649 53.636 53.050 -0.105 0.000 0.858 492 N CB -0.014 38.423 38.487 -0.084 0.000 0.989 492 N HN 0.062 nan 8.380 nan 0.000 0.426 493 L N 0.304 121.463 121.223 -0.106 0.000 2.046 493 L HA -0.137 3.950 4.340 -0.421 0.000 0.208 493 L C 1.936 178.769 176.870 -0.062 0.000 1.077 493 L CA 0.546 55.337 54.840 -0.081 0.000 0.747 493 L CB -0.377 41.773 42.059 0.153 0.000 0.896 493 L HN 0.205 nan 8.230 nan 0.000 0.432 494 L N 0.152 121.328 121.223 -0.079 0.000 2.042 494 L HA -0.128 3.959 4.340 -0.421 0.000 0.210 494 L C 1.720 178.590 176.870 0.001 0.000 1.076 494 L CA 1.279 56.110 54.840 -0.015 0.000 0.749 494 L CB -0.930 41.057 42.059 -0.120 0.000 0.893 494 L HN 0.320 nan 8.230 nan 0.000 0.432 498 N N 1.452 120.246 118.700 0.157 0.000 2.515 498 N HA 0.167 4.654 4.740 -0.421 0.000 0.185 498 N C 0.850 176.345 175.510 -0.024 0.000 1.109 498 N CA 1.220 54.324 53.050 0.088 0.000 0.903 498 N CB 0.748 39.306 38.487 0.119 0.000 0.969 498 N HN 0.632 nan 8.380 nan 0.000 0.450 499 G N 1.278 110.033 108.800 -0.076 0.000 2.844 499 G HA2 -0.002 3.705 3.960 -0.421 0.000 0.204 499 G HA3 -0.002 3.705 3.960 -0.421 0.000 0.204 499 G C 0.833 175.696 174.900 -0.062 0.000 1.815 499 G CA 0.055 45.112 45.100 -0.071 0.000 0.739 499 G HN 0.225 nan 8.290 nan 0.000 0.807 500 E N -0.303 119.855 120.200 -0.069 0.000 2.171 500 E HA -0.200 3.897 4.350 -0.421 0.000 0.197 500 E C 1.756 178.450 176.600 0.156 0.000 0.997 500 E CA 1.487 57.900 56.400 0.021 0.000 0.810 500 E CB -0.245 29.473 29.700 0.029 0.000 0.738 500 E HN 0.463 nan 8.360 nan 0.000 0.467 501 W N 1.096 122.345 121.300 -0.085 0.000 2.800 501 W HA 0.279 4.685 4.660 -0.423 0.000 0.249 501 W C 1.433 177.828 176.519 -0.206 0.000 1.294 501 W CA 0.776 58.040 57.345 -0.135 0.000 1.402 501 W CB -0.611 28.758 29.460 -0.153 0.000 1.126 501 W HN 0.332 nan 8.180 nan 0.000 0.652 502 G N 0.998 109.794 108.800 -0.007 0.000 2.249 502 G HA2 -0.366 3.341 3.960 -0.421 0.000 0.273 502 G HA3 -0.366 3.341 3.960 -0.421 0.000 0.273 502 G C 0.518 175.280 174.900 -0.230 0.000 1.036 502 G CA 0.431 45.474 45.100 -0.095 0.000 0.824 502 G HN 0.399 nan 8.290 nan 0.000 0.504 503 Q N -2.303 117.197 119.800 -0.499 0.000 2.487 503 Q HA -0.165 3.922 4.340 -0.421 0.000 0.279 503 Q C 0.286 175.871 176.000 -0.692 0.000 1.228 503 Q CA 1.086 56.282 55.803 -1.013 0.000 0.873 503 Q CB -1.866 26.616 28.738 -0.426 0.000 1.260 503 Q HN 1.309 nan 8.270 nan 0.000 0.471 504 S N -0.681 114.730 115.700 -0.481 0.000 2.542 504 S HA 0.582 4.800 4.470 -0.421 0.000 0.293 504 S C 0.762 175.284 174.600 -0.129 0.000 1.089 504 S CA -0.248 57.830 58.200 -0.204 0.000 0.961 504 S CB 2.070 65.163 63.200 -0.178 0.000 1.062 504 S HN 0.566 nan 8.310 nan 0.000 0.483 505 V N 1.043 120.876 119.914 -0.135 0.000 3.306 505 V HA 0.168 4.035 4.120 -0.421 0.000 0.264 505 V C 1.415 177.257 176.094 -0.420 0.000 1.149 505 V CA 1.084 63.173 62.300 -0.351 0.000 1.143 505 V CB -0.780 30.772 31.823 -0.451 0.000 0.767 505 V HN 0.722 nan 8.190 nan 0.000 0.476 506 D N 1.933 122.149 120.400 -0.307 0.000 2.133 506 D HA -0.080 4.307 4.640 -0.421 0.000 0.195 506 D C -0.269 175.831 176.300 -0.334 0.000 0.997 506 D CA 1.972 55.838 54.000 -0.224 0.000 0.840 506 D CB -1.609 39.051 40.800 -0.233 0.000 0.947 506 D HN 0.452 nan 8.370 nan 0.000 0.452 507 P HA -0.073 nan 4.420 nan 0.000 0.228 507 P C 1.573 178.294 177.300 -0.965 0.000 1.151 507 P CA 0.321 62.891 63.100 -0.885 0.000 0.770 507 P CB 0.137 31.026 31.700 -1.351 0.000 0.786 508 V N -1.535 117.725 119.914 -1.091 0.000 2.626 508 V HA -0.180 3.687 4.120 -0.421 0.000 0.252 508 V C 1.613 177.469 176.094 -0.397 0.000 1.067 508 V CA 1.496 63.429 62.300 -0.612 0.000 1.081 508 V CB -1.101 30.474 31.823 -0.413 0.000 0.686 508 V HN -0.010 nan 8.190 nan 0.000 0.468 509 F N -0.124 119.598 119.950 -0.381 0.000 2.604 509 F HA -0.065 4.212 4.527 -0.418 0.000 0.298 509 F C 2.321 178.060 175.800 -0.102 0.000 1.131 509 F CA 1.206 58.985 58.000 -0.368 0.000 1.457 509 F CB -0.065 38.551 39.000 -0.641 0.000 1.095 509 F HN 0.257 nan 8.300 nan 0.000 0.574 510 Q N -0.703 119.113 119.800 0.026 0.000 2.287 510 Q HA -0.083 4.005 4.340 -0.421 0.000 0.201 510 Q C 1.984 178.026 176.000 0.070 0.000 0.946 510 Q CA 0.557 56.402 55.803 0.070 0.000 0.868 510 Q CB -0.152 28.602 28.738 0.027 0.000 0.967 510 Q HN 0.119 nan 8.270 nan 0.000 0.516 511 E N 1.405 121.630 120.200 0.043 0.000 2.065 511 E HA -0.165 3.932 4.350 -0.421 0.000 0.201 511 E C 0.948 177.608 176.600 0.100 0.000 1.016 511 E CA 1.376 57.857 56.400 0.136 0.000 0.818 511 E CB -0.037 29.848 29.700 0.308 0.000 0.749 511 E HN 0.262 nan 8.360 nan 0.000 0.453 512 L N 0.600 121.849 121.223 0.044 0.000 2.872 512 L HA 0.265 4.352 4.340 -0.421 0.000 0.245 512 L C 0.003 176.846 176.870 -0.045 0.000 1.211 512 L CA -0.779 54.054 54.840 -0.012 0.000 1.013 512 L CB 0.269 42.314 42.059 -0.024 0.000 1.326 512 L HN 0.132 nan 8.230 nan 0.000 0.525 513 L N 0.548 121.815 121.223 0.072 0.000 2.477 513 L HA 0.105 4.192 4.340 -0.421 0.000 0.272 513 L C 0.075 177.026 176.870 0.137 0.000 1.157 513 L CA 0.301 55.253 54.840 0.186 0.000 0.889 513 L CB 0.021 42.232 42.059 0.253 0.000 1.158 513 L HN -0.053 nan 8.230 nan 0.000 0.473 514 Y N 0.000 120.477 120.300 0.296 0.000 2.660 514 Y HA 0.000 4.295 4.550 -0.425 0.000 0.201 514 Y CA 0.000 58.248 58.100 0.246 0.000 1.940 514 Y CB 0.000 38.602 38.460 0.237 0.000 1.050 514 Y HN 0.000 nan 8.280 nan 0.000 0.758