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_B 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 0.000 176.554 176.600 -0.077 0.000 1.382 79 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 79 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 80 P HA -0.004 nan 4.420 nan 0.000 0.264 80 P C -0.246 176.956 177.300 -0.163 0.000 1.173 80 P CA 0.166 63.188 63.100 -0.131 0.000 0.761 80 P CB 0.395 32.027 31.700 -0.113 0.000 0.794 81 L N 1.666 122.745 121.223 -0.240 0.000 2.456 81 L HA 0.172 4.510 4.340 -0.004 0.000 0.272 81 L C 1.417 178.156 176.870 -0.218 0.000 1.189 81 L CA 0.065 54.737 54.840 -0.280 0.000 0.846 81 L CB 0.219 42.020 42.059 -0.430 0.000 1.111 81 L HN 0.624 nan 8.230 nan 0.000 0.475 82 T N -0.991 113.457 114.554 -0.175 0.000 2.938 82 T HA 0.291 4.638 4.350 -0.004 0.000 0.285 82 T C 0.905 175.503 174.700 -0.170 0.000 1.028 82 T CA -0.852 61.162 62.100 -0.144 0.000 1.005 82 T CB 1.801 70.615 68.868 -0.089 0.000 1.157 82 T HN 0.630 nan 8.240 nan 0.000 0.550 83 R N 0.188 120.601 120.500 -0.145 0.000 2.105 83 R HA -0.152 4.186 4.340 -0.004 0.000 0.239 83 R C 2.182 178.424 176.300 -0.096 0.000 1.135 83 R CA 2.030 58.040 56.100 -0.150 0.000 0.967 83 R CB -0.356 29.890 30.300 -0.090 0.000 0.861 83 R HN 0.905 nan 8.270 nan 0.000 0.442 84 E N -0.003 120.164 120.200 -0.054 0.000 2.110 84 E HA -0.200 4.148 4.350 -0.004 0.000 0.193 84 E C 1.012 177.617 176.600 0.008 0.000 0.988 84 E CA 1.561 57.953 56.400 -0.013 0.000 0.804 84 E CB 0.045 29.740 29.700 -0.008 0.000 0.745 84 E HN 0.386 nan 8.360 nan 0.000 0.458 85 D N 0.536 120.933 120.400 -0.004 0.000 2.144 85 D HA -0.142 4.496 4.640 -0.004 0.000 0.200 85 D C 2.100 178.485 176.300 0.143 0.000 0.978 85 D CA 0.747 54.799 54.000 0.087 0.000 0.833 85 D CB -0.168 40.657 40.800 0.041 0.000 0.961 85 D HN 0.293 nan 8.370 nan 0.000 0.470 86 L N 0.336 121.515 121.223 -0.074 0.000 2.093 86 L HA -0.097 4.241 4.340 -0.004 0.000 0.208 86 L C 2.483 179.483 176.870 0.215 0.000 1.085 86 L CA 0.700 55.434 54.840 -0.177 0.000 0.755 86 L CB -0.365 41.230 42.059 -0.772 0.000 0.904 86 L HN 0.013 nan 8.230 nan 0.000 0.435 87 I N 0.259 120.902 120.570 0.121 0.000 2.252 87 I HA -0.238 3.929 4.170 -0.004 0.000 0.245 87 I C 2.817 178.950 176.117 0.025 0.000 1.102 87 I CA 1.167 62.547 61.300 0.132 0.000 1.385 87 I CB -0.415 37.643 38.000 0.096 0.000 1.064 87 I HN 0.170 nan 8.210 nan 0.000 0.414 88 A N -0.042 122.802 122.820 0.039 0.000 1.969 88 A HA -0.265 4.053 4.320 -0.004 0.000 0.218 88 A C 2.265 179.835 177.584 -0.024 0.000 1.169 88 A CA 1.262 53.286 52.037 -0.021 0.000 0.635 88 A CB -0.947 18.066 19.000 0.022 0.000 0.810 88 A HN 0.519 nan 8.150 nan 0.000 0.445 89 Y N 0.737 121.037 120.300 -0.001 0.000 2.097 89 Y HA -0.239 4.309 4.550 -0.004 0.000 0.282 89 Y C 1.971 177.847 175.900 -0.040 0.000 1.152 89 Y CA 2.072 60.168 58.100 -0.007 0.000 1.136 89 Y CB -0.325 38.292 38.460 0.262 0.000 0.975 89 Y HN 0.235 nan 8.280 nan 0.000 0.498 90 L N -0.466 120.762 121.223 0.009 0.000 2.017 90 L HA -0.218 4.119 4.340 -0.004 0.000 0.208 90 L C 2.748 179.319 176.870 -0.498 0.000 1.073 90 L CA 1.252 55.988 54.840 -0.174 0.000 0.745 90 L CB -1.111 40.942 42.059 -0.009 0.000 0.894 90 L HN 0.336 nan 8.230 nan 0.000 0.432 91 A N 0.076 122.388 122.820 -0.847 0.000 2.070 91 A HA -0.179 4.139 4.320 -0.004 0.000 0.220 91 A C 2.444 179.860 177.584 -0.280 0.000 1.159 91 A CA 1.596 53.115 52.037 -0.864 0.000 0.656 91 A CB -0.574 18.006 19.000 -0.699 0.000 0.800 91 A HN 0.540 nan 8.150 nan 0.000 0.453 92 S N -0.576 114.964 115.700 -0.267 0.000 2.507 92 S HA 0.059 4.526 4.470 -0.004 0.000 0.235 92 S C 1.732 176.218 174.600 -0.191 0.000 0.988 92 S CA 1.053 59.128 58.200 -0.208 0.000 0.944 92 S CB -0.695 62.349 63.200 -0.259 0.000 0.762 92 S HN 0.608 nan 8.310 nan 0.000 0.526 93 G N 0.259 108.947 108.800 -0.187 0.000 2.650 93 G HA2 0.016 3.974 3.960 -0.004 0.000 0.214 93 G HA3 0.016 3.974 3.960 -0.004 0.000 0.214 93 G C 0.488 175.199 174.900 -0.314 0.000 1.136 93 G CA 0.051 44.999 45.100 -0.253 0.000 0.789 93 G HN 0.583 nan 8.290 nan 0.000 0.536 94 C N 1.850 121.130 119.300 -0.033 0.000 2.590 94 C HA 0.423 4.880 4.460 -0.004 0.000 0.411 94 C C 0.678 175.676 174.990 0.014 0.000 1.420 94 C CA -0.334 58.734 59.018 0.083 0.000 1.643 94 C CB -1.142 26.741 27.740 0.237 0.000 2.528 94 C HN 0.585 nan 8.230 nan 0.000 0.606 95 K N 2.048 122.486 120.400 0.063 0.000 2.508 95 K HA 0.604 4.921 4.320 -0.004 0.000 0.260 95 K C -0.542 176.171 176.600 0.190 0.000 0.949 95 K CA -0.393 55.953 56.287 0.098 0.000 0.834 95 K CB 1.230 33.768 32.500 0.063 0.000 1.365 95 K HN 0.559 nan 8.250 nan 0.000 0.437 96 S N 0.510 116.225 115.700 0.024 0.000 2.584 96 S HA 0.015 4.483 4.470 -0.004 0.000 0.270 96 S C 1.048 175.370 174.600 -0.464 0.000 1.346 96 S CA -0.313 57.811 58.200 -0.127 0.000 1.018 96 S CB 1.463 64.588 63.200 -0.125 0.000 0.899 96 S HN 0.888 nan 8.310 nan 0.000 0.542 97 K N 1.206 121.100 120.400 -0.842 0.000 2.103 97 K HA -0.194 4.124 4.320 -0.004 0.000 0.207 97 K C 2.065 178.064 176.600 -1.001 0.000 1.048 97 K CA 1.725 56.966 56.287 -1.744 0.000 0.930 97 K CB -0.252 31.407 32.500 -1.401 0.000 0.716 97 K HN 0.831 nan 8.250 nan 0.000 0.444 98 E N 0.853 120.748 120.200 -0.509 0.000 2.338 98 E HA -0.196 4.152 4.350 -0.004 0.000 0.197 98 E C 0.813 177.311 176.600 -0.170 0.000 1.007 98 E CA 1.128 57.368 56.400 -0.268 0.000 0.849 98 E CB 0.064 29.664 29.700 -0.166 0.000 0.774 98 E HN 0.239 nan 8.360 nan 0.000 0.506 99 K N 0.089 120.387 120.400 -0.170 0.000 2.374 99 K HA 0.070 4.388 4.320 -0.004 0.000 0.196 99 K C -0.149 176.509 176.600 0.096 0.000 1.023 99 K CA -0.276 55.991 56.287 -0.033 0.000 1.103 99 K CB 0.144 32.633 32.500 -0.018 0.000 0.848 99 K HN 0.088 nan 8.250 nan 0.000 0.528 100 W N 2.397 123.614 121.300 -0.139 0.000 2.210 100 W HA 0.131 4.789 4.660 -0.004 0.000 0.330 100 W C 0.879 177.378 176.519 -0.033 0.000 1.334 100 W CA -0.425 56.821 57.345 -0.165 0.000 1.227 100 W CB 0.218 29.377 29.460 -0.501 0.000 1.178 100 W HN -0.156 nan 8.180 nan 0.000 0.560 101 R N 2.286 122.948 120.500 0.270 0.000 2.930 101 R HA 0.645 4.983 4.340 -0.004 0.000 0.257 101 R C -0.910 175.498 176.300 0.180 0.000 1.107 101 R CA -1.439 54.770 56.100 0.182 0.000 0.999 101 R CB 1.297 31.626 30.300 0.049 0.000 1.209 101 R HN 0.400 nan 8.270 nan 0.000 0.486 102 I N 0.238 120.851 120.570 0.071 0.000 2.418 102 I HA 0.431 4.598 4.170 -0.004 0.000 0.287 102 I C 0.358 176.430 176.117 -0.076 0.000 1.008 102 I CA -0.675 60.614 61.300 -0.020 0.000 1.104 102 I CB 2.223 40.208 38.000 -0.025 0.000 1.264 102 I HN 0.548 nan 8.210 nan 0.000 0.438 103 G N 3.576 112.299 108.800 -0.128 0.000 2.478 103 G HA2 0.653 4.610 3.960 -0.004 0.000 0.317 103 G HA3 0.653 4.610 3.960 -0.004 0.000 0.317 103 G C -0.797 174.031 174.900 -0.120 0.000 1.259 103 G CA -0.284 44.726 45.100 -0.149 0.000 0.933 103 G HN 0.435 nan 8.290 nan 0.000 0.478 104 T N 2.249 116.755 114.554 -0.081 0.000 2.824 104 T HA 0.494 4.842 4.350 -0.004 0.000 0.282 104 T C -0.533 174.154 174.700 -0.021 0.000 0.993 104 T CA -0.495 61.581 62.100 -0.040 0.000 0.967 104 T CB 1.772 70.630 68.868 -0.016 0.000 0.960 104 T HN 0.585 nan 8.240 nan 0.000 0.441 105 E N 2.133 122.328 120.200 -0.008 0.000 2.238 105 E HA 0.593 4.941 4.350 -0.004 0.000 0.267 105 E C -0.889 175.747 176.600 0.061 0.000 0.887 105 E CA -1.050 55.335 56.400 -0.025 0.000 0.769 105 E CB 1.910 31.581 29.700 -0.048 0.000 1.187 105 E HN 0.876 nan 8.360 nan 0.000 0.416 106 H N -0.782 118.262 119.070 -0.044 0.000 3.016 106 H HA 0.540 5.094 4.556 -0.004 0.000 0.362 106 H C -1.321 173.995 175.328 -0.020 0.000 1.233 106 H CA -0.993 55.050 56.048 -0.009 0.000 1.124 106 H CB 1.434 31.212 29.762 0.027 0.000 1.850 106 H HN 0.313 nan 8.280 nan 0.000 0.549 107 E N 1.218 121.451 120.200 0.056 0.000 2.256 107 E HA 0.475 4.823 4.350 -0.004 0.000 0.267 107 E C -1.102 175.561 176.600 0.105 0.000 0.892 107 E CA -1.244 55.151 56.400 -0.008 0.000 0.775 107 E CB 2.475 32.139 29.700 -0.059 0.000 1.207 107 E HN 0.552 nan 8.360 nan 0.000 0.420 108 K N 1.496 121.971 120.400 0.125 0.000 2.426 108 K HA 0.455 4.773 4.320 -0.004 0.000 0.251 108 K C -1.193 175.551 176.600 0.241 0.000 0.941 108 K CA -0.823 55.627 56.287 0.273 0.000 0.808 108 K CB 1.536 34.311 32.500 0.459 0.000 1.265 108 K HN 0.256 nan 8.250 nan 0.000 0.432 109 F N 1.026 121.270 119.950 0.491 0.000 2.424 109 F HA 0.326 4.851 4.527 -0.004 0.000 0.356 109 F C 1.183 177.232 175.800 0.415 0.000 1.110 109 F CA -0.309 57.931 58.000 0.400 0.000 1.161 109 F CB 1.160 40.345 39.000 0.309 0.000 1.115 109 F HN 0.578 nan 8.300 nan 0.000 0.507 110 G N 3.478 112.486 108.800 0.347 0.000 2.377 110 G HA2 0.563 4.520 3.960 -0.004 0.000 0.299 110 G HA3 0.563 4.520 3.960 -0.004 0.000 0.299 110 G C -1.395 173.509 174.900 0.007 0.000 1.150 110 G CA -0.409 44.492 45.100 -0.331 0.000 0.847 110 G HN 0.595 nan 8.290 nan 0.000 0.501 111 F N -1.022 118.779 119.950 -0.250 0.000 2.645 111 F HA 0.602 5.126 4.527 -0.004 0.000 0.310 111 F C -0.375 175.333 175.800 -0.153 0.000 1.102 111 F CA -1.512 56.431 58.000 -0.096 0.000 0.952 111 F CB 1.278 40.334 39.000 0.095 0.000 1.326 111 F HN 0.416 nan 8.300 nan 0.000 0.456 112 E N 1.634 121.836 120.200 0.004 0.000 2.257 112 E HA 0.188 4.536 4.350 -0.004 0.000 0.278 112 E C 0.560 177.200 176.600 0.066 0.000 1.049 112 E CA -0.386 55.976 56.400 -0.064 0.000 0.876 112 E CB 2.111 31.782 29.700 -0.049 0.000 1.035 112 E HN 0.630 nan 8.360 nan 0.000 0.419 113 V N 3.873 123.755 119.914 -0.052 0.000 2.392 113 V HA -0.288 3.830 4.120 -0.004 0.000 0.249 113 V C 1.579 177.719 176.094 0.077 0.000 1.059 113 V CA 1.679 64.022 62.300 0.072 0.000 1.051 113 V CB -0.362 31.445 31.823 -0.027 0.000 0.658 113 V HN 0.628 nan 8.190 nan 0.000 0.455 114 N N 0.059 118.767 118.700 0.014 0.000 2.336 114 N HA -0.070 4.668 4.740 -0.004 0.000 0.177 114 N C 1.992 177.492 175.510 -0.016 0.000 1.018 114 N CA 1.803 54.850 53.050 -0.006 0.000 0.878 114 N CB -0.095 38.381 38.487 -0.017 0.000 0.997 114 N HN 0.673 nan 8.380 nan 0.000 0.433 115 T N -1.356 113.193 114.554 -0.007 0.000 3.037 115 T HA 0.249 4.597 4.350 -0.004 0.000 0.251 115 T C 1.170 175.882 174.700 0.021 0.000 1.079 115 T CA -0.003 62.098 62.100 0.003 0.000 1.067 115 T CB 0.124 68.990 68.868 -0.003 0.000 0.948 115 T HN 0.184 nan 8.240 nan 0.000 0.496 116 L N -1.234 119.979 121.223 -0.016 0.000 4.884 116 L HA -0.175 4.162 4.340 -0.004 0.000 0.430 116 L C 0.441 177.411 176.870 0.167 0.000 1.087 116 L CA 0.161 54.902 54.840 -0.166 0.000 1.033 116 L CB -1.671 39.935 42.059 -0.755 0.000 2.030 116 L HN 0.307 nan 8.230 nan 0.000 0.762 117 R N 0.923 121.479 120.500 0.094 0.000 2.643 117 R HA 0.278 4.615 4.340 -0.004 0.000 0.270 117 R C -1.802 174.406 176.300 -0.153 0.000 1.061 117 R CA -1.236 54.720 56.100 -0.241 0.000 1.107 117 R CB 0.138 30.248 30.300 -0.316 0.000 0.999 117 R HN -0.052 nan 8.270 nan 0.000 0.460 121 Y N 2.477 122.789 120.300 0.020 0.000 2.207 121 Y HA -0.271 4.277 4.550 -0.004 0.000 0.287 121 Y C 1.863 177.783 175.900 0.032 0.000 1.156 121 Y CA 2.779 60.903 58.100 0.041 0.000 1.182 121 Y CB -0.014 38.471 38.460 0.041 0.000 0.979 121 Y HN 0.793 nan 8.280 nan 0.000 0.521 122 D N -0.355 119.976 120.400 -0.115 0.000 2.178 122 D HA -0.239 4.398 4.640 -0.004 0.000 0.201 122 D C 1.656 177.832 176.300 -0.208 0.000 0.980 122 D CA 1.829 55.728 54.000 -0.169 0.000 0.842 122 D CB -0.769 40.018 40.800 -0.021 0.000 0.948 122 D HN 0.565 nan 8.370 nan 0.000 0.472 123 Q N -0.114 119.592 119.800 -0.157 0.000 2.137 123 Q HA 0.085 4.422 4.340 -0.004 0.000 0.198 123 Q C 2.640 178.550 176.000 -0.150 0.000 0.960 123 Q CA 0.635 56.356 55.803 -0.136 0.000 0.847 123 Q CB 0.043 28.713 28.738 -0.113 0.000 0.915 123 Q HN 0.351 nan 8.270 nan 0.000 0.448 124 I N 0.884 121.353 120.570 -0.167 0.000 2.226 124 I HA -0.291 3.877 4.170 -0.004 0.000 0.245 124 I C 2.435 178.456 176.117 -0.160 0.000 1.100 124 I CA 1.036 62.282 61.300 -0.091 0.000 1.374 124 I CB -0.409 37.601 38.000 0.016 0.000 1.057 124 I HN 0.164 nan 8.210 nan 0.000 0.413 125 A N 0.335 122.892 122.820 -0.438 0.000 1.902 125 A HA -0.280 4.038 4.320 -0.004 0.000 0.217 125 A C 2.337 179.839 177.584 -0.136 0.000 1.181 125 A CA 2.038 53.877 52.037 -0.330 0.000 0.623 125 A CB -0.680 18.034 19.000 -0.478 0.000 0.818 125 A HN 0.528 nan 8.150 nan 0.000 0.443 126 E N -0.572 119.547 120.200 -0.134 0.000 2.077 126 E HA -0.206 4.141 4.350 -0.004 0.000 0.193 126 E C 1.917 178.488 176.600 -0.049 0.000 0.989 126 E CA 1.346 57.700 56.400 -0.075 0.000 0.800 126 E CB -0.223 29.431 29.700 -0.077 0.000 0.746 126 E HN 0.439 nan 8.360 nan 0.000 0.452 127 L N 1.000 122.193 121.223 -0.051 0.000 1.989 127 L HA -0.194 4.144 4.340 -0.004 0.000 0.211 127 L C 2.265 179.153 176.870 0.030 0.000 1.071 127 L CA 1.694 56.519 54.840 -0.026 0.000 0.749 127 L CB -0.540 41.484 42.059 -0.058 0.000 0.890 127 L HN 0.240 nan 8.230 nan 0.000 0.431 128 L N -0.553 120.712 121.223 0.070 0.000 2.012 128 L HA -0.265 4.073 4.340 -0.004 0.000 0.210 128 L C 2.265 179.156 176.870 0.034 0.000 1.073 128 L CA 2.018 56.898 54.840 0.068 0.000 0.748 128 L CB -0.810 41.289 42.059 0.068 0.000 0.891 128 L HN 0.411 nan 8.230 nan 0.000 0.431 129 N N -0.911 117.803 118.700 0.023 0.000 2.149 129 N HA -0.171 4.567 4.740 -0.004 0.000 0.188 129 N C 1.954 177.479 175.510 0.025 0.000 1.019 129 N CA 1.435 54.500 53.050 0.026 0.000 0.857 129 N CB -0.002 38.491 38.487 0.011 0.000 0.997 129 N HN 0.145 nan 8.380 nan 0.000 0.426 130 S N 0.294 116.001 115.700 0.012 0.000 2.368 130 S HA 0.032 4.500 4.470 -0.004 0.000 0.224 130 S C 1.885 176.503 174.600 0.029 0.000 1.029 130 S CA 0.585 58.786 58.200 0.002 0.000 0.988 130 S CB -0.102 63.091 63.200 -0.011 0.000 0.838 130 S HN 0.250 nan 8.310 nan 0.000 0.462 131 I N 1.667 122.283 120.570 0.077 0.000 2.226 131 I HA -0.230 3.938 4.170 -0.004 0.000 0.245 131 I C 2.686 178.938 176.117 0.225 0.000 1.100 131 I CA 1.133 62.542 61.300 0.181 0.000 1.374 131 I CB -0.505 37.507 38.000 0.020 0.000 1.057 131 I HN 0.260 nan 8.210 nan 0.000 0.413 132 A N 0.278 123.189 122.820 0.151 0.000 1.908 132 A HA -0.284 4.034 4.320 -0.004 0.000 0.218 132 A C 2.295 179.999 177.584 0.200 0.000 1.181 132 A CA 2.161 54.345 52.037 0.245 0.000 0.627 132 A CB -0.621 18.476 19.000 0.161 0.000 0.818 132 A HN 0.498 nan 8.150 nan 0.000 0.445 133 E N -0.781 119.475 120.200 0.093 0.000 2.072 133 E HA -0.118 4.229 4.350 -0.004 0.000 0.190 133 E C 2.334 178.910 176.600 -0.040 0.000 0.982 133 E CA 0.787 57.204 56.400 0.028 0.000 0.803 133 E CB -0.035 29.663 29.700 -0.003 0.000 0.755 133 E HN 0.563 nan 8.360 nan 0.000 0.453 134 R N -0.941 119.467 120.500 -0.153 0.000 2.073 134 R HA -0.028 4.310 4.340 -0.004 0.000 0.229 134 R C 1.055 177.100 176.300 -0.426 0.000 1.120 134 R CA 1.107 56.928 56.100 -0.464 0.000 0.967 134 R CB 0.054 29.784 30.300 -0.951 0.000 0.862 134 R HN 0.187 nan 8.270 nan 0.000 0.436 135 F N 0.646 120.722 119.950 0.210 0.000 2.654 135 F HA 0.238 4.762 4.527 -0.004 0.000 0.303 135 F C -0.397 175.560 175.800 0.262 0.000 1.099 135 F CA -0.462 57.703 58.000 0.275 0.000 1.270 135 F CB 0.127 39.366 39.000 0.397 0.000 1.024 135 F HN -0.079 nan 8.300 nan 0.000 0.548 136 E N -0.762 119.624 120.200 0.311 0.000 2.260 136 E HA -0.233 4.114 4.350 -0.004 0.000 0.204 136 E C -1.314 175.337 176.600 0.085 0.000 1.319 136 E CA 0.145 56.637 56.400 0.154 0.000 0.679 136 E CB -1.473 28.259 29.700 0.052 0.000 1.158 136 E HN 0.382 nan 8.360 nan 0.000 0.376 137 W N 1.005 122.358 121.300 0.089 0.000 2.627 137 W HA 0.327 4.985 4.660 -0.003 0.000 0.339 137 W C 0.602 177.150 176.519 0.049 0.000 1.058 137 W CA -0.672 56.715 57.345 0.070 0.000 1.223 137 W CB 0.950 30.462 29.460 0.087 0.000 1.389 137 W HN 0.158 nan 8.180 nan 0.000 0.541 138 E N 3.171 123.515 120.200 0.240 0.000 2.313 138 E HA 0.158 4.506 4.350 -0.004 0.000 0.276 138 E C -0.507 176.202 176.600 0.181 0.000 1.031 138 E CA -0.368 56.127 56.400 0.159 0.000 0.857 138 E CB 0.663 30.418 29.700 0.091 0.000 1.040 138 E HN 0.316 nan 8.360 nan 0.000 0.408 139 K N 2.783 123.262 120.400 0.131 0.000 2.322 139 K HA 0.201 4.519 4.320 -0.004 0.000 0.283 139 K C -0.363 176.289 176.600 0.086 0.000 1.042 139 K CA -0.518 55.833 56.287 0.107 0.000 0.958 139 K CB 1.431 33.983 32.500 0.087 0.000 0.984 139 K HN 0.295 nan 8.250 nan 0.000 0.473 143 G N 4.856 113.676 108.800 0.034 0.000 2.591 143 G HA2 -0.424 3.534 3.960 -0.004 0.000 0.298 143 G HA3 -0.424 3.534 3.960 -0.004 0.000 0.298 143 G C 0.435 175.353 174.900 0.029 0.000 1.195 143 G CA 0.818 45.931 45.100 0.022 0.000 0.989 143 G HN 0.782 nan 8.290 nan 0.000 0.551 144 D N 0.482 120.898 120.400 0.027 0.000 2.342 144 D HA 0.339 4.977 4.640 -0.004 0.000 0.221 144 D C 0.439 176.777 176.300 0.062 0.000 1.101 144 D CA 0.156 54.180 54.000 0.040 0.000 0.837 144 D CB 0.342 41.162 40.800 0.034 0.000 0.938 144 D HN 0.274 nan 8.370 nan 0.000 0.508 145 K N 1.196 121.632 120.400 0.061 0.000 2.265 145 K HA 0.329 4.646 4.320 -0.004 0.000 0.267 145 K C -0.329 176.356 176.600 0.142 0.000 0.994 145 K CA -0.900 55.454 56.287 0.110 0.000 0.860 145 K CB 2.121 34.616 32.500 -0.008 0.000 1.099 145 K HN 0.241 nan 8.250 nan 0.000 0.448 146 I N 4.564 125.253 120.570 0.199 0.000 2.533 146 I HA -0.021 4.147 4.170 -0.004 0.000 0.284 146 I C 0.795 177.044 176.117 0.221 0.000 1.109 146 I CA 0.137 61.535 61.300 0.162 0.000 1.412 146 I CB 0.365 38.436 38.000 0.118 0.000 1.396 146 I HN 0.660 nan 8.210 nan 0.000 0.543 147 I N 4.812 125.466 120.570 0.141 0.000 4.338 147 I HA 0.642 4.810 4.170 -0.004 0.000 0.329 147 I C 0.387 176.536 176.117 0.053 0.000 1.378 147 I CA -0.129 61.250 61.300 0.132 0.000 1.170 147 I CB 0.398 38.444 38.000 0.076 0.000 1.206 147 I HN 0.560 nan 8.210 nan 0.000 0.432 148 G N 1.028 109.845 108.800 0.027 0.000 2.430 148 G HA2 0.669 4.627 3.960 -0.004 0.000 0.300 148 G HA3 0.669 4.627 3.960 -0.004 0.000 0.300 148 G C -2.029 172.866 174.900 -0.008 0.000 1.330 148 G CA -0.742 44.335 45.100 -0.038 0.000 0.813 148 G HN 0.071 nan 8.290 nan 0.000 0.487 149 L N -0.609 120.603 121.223 -0.019 0.000 2.415 149 L HA 0.759 5.096 4.340 -0.004 0.000 0.256 149 L C -0.567 176.477 176.870 0.289 0.000 1.010 149 L CA -0.936 53.978 54.840 0.123 0.000 0.826 149 L CB 2.882 44.946 42.059 0.009 0.000 1.405 149 L HN 0.583 nan 8.230 nan 0.000 0.410 150 K N 1.626 122.288 120.400 0.437 0.000 2.468 150 K HA 0.503 4.821 4.320 -0.004 0.000 0.252 150 K C -1.737 174.960 176.600 0.162 0.000 0.932 150 K CA -0.552 55.917 56.287 0.302 0.000 0.794 150 K CB 2.431 35.010 32.500 0.132 0.000 1.241 150 K HN 0.643 nan 8.250 nan 0.000 0.428 151 Q N 3.153 122.842 119.800 -0.185 0.000 2.334 151 Q HA 0.314 4.651 4.340 -0.004 0.000 0.249 151 Q C 0.014 175.804 176.000 -0.349 0.000 0.909 151 Q CA 0.226 55.717 55.803 -0.520 0.000 0.823 151 Q CB 1.378 29.271 28.738 -1.408 0.000 1.353 151 Q HN 0.905 nan 8.270 nan 0.000 0.433 152 G N 3.973 112.648 108.800 -0.208 0.000 2.629 152 G HA2 -0.392 3.565 3.960 -0.004 0.000 0.313 152 G HA3 -0.392 3.565 3.960 -0.004 0.000 0.313 152 G C 0.207 175.049 174.900 -0.098 0.000 1.217 152 G CA 0.639 45.656 45.100 -0.138 0.000 0.994 152 G HN 0.619 nan 8.290 nan 0.000 0.549 153 K N 1.318 121.663 120.400 -0.091 0.000 2.410 153 K HA 0.260 4.578 4.320 -0.004 0.000 0.200 153 K C 0.959 177.527 176.600 -0.054 0.000 1.023 153 K CA 0.138 56.386 56.287 -0.065 0.000 1.149 153 K CB 0.477 32.938 32.500 -0.065 0.000 0.859 153 K HN 0.498 nan 8.250 nan 0.000 0.514 154 Q N 0.080 119.846 119.800 -0.056 0.000 2.235 154 Q HA 0.381 4.719 4.340 -0.004 0.000 0.256 154 Q C -0.734 175.344 176.000 0.131 0.000 0.951 154 Q CA -0.508 55.307 55.803 0.020 0.000 0.890 154 Q CB 2.196 30.968 28.738 0.057 0.000 1.279 154 Q HN -0.046 nan 8.270 nan 0.000 0.444 155 S N 1.301 117.080 115.700 0.130 0.000 2.548 155 S HA 0.608 5.076 4.470 -0.004 0.000 0.286 155 S C -0.739 173.846 174.600 -0.024 0.000 1.098 155 S CA -0.640 57.635 58.200 0.125 0.000 0.930 155 S CB 1.113 64.323 63.200 0.016 0.000 1.070 155 S HN 0.417 nan 8.310 nan 0.000 0.480 156 I N 2.578 123.068 120.570 -0.134 0.000 2.406 156 I HA 0.513 4.681 4.170 -0.004 0.000 0.290 156 I C 0.107 176.028 176.117 -0.327 0.000 0.999 156 I CA -0.153 60.907 61.300 -0.400 0.000 1.124 156 I CB 1.815 39.435 38.000 -0.634 0.000 1.289 156 I HN 0.755 nan 8.210 nan 0.000 0.441 157 S N 6.737 122.227 115.700 -0.350 0.000 2.740 157 S HA 0.795 5.262 4.470 -0.004 0.000 0.300 157 S C -1.010 173.460 174.600 -0.216 0.000 1.147 157 S CA -0.899 57.175 58.200 -0.211 0.000 0.871 157 S CB 1.802 64.945 63.200 -0.096 0.000 1.173 157 S HN 0.436 nan 8.310 nan 0.000 0.510 158 L N 1.365 122.565 121.223 -0.038 0.000 2.346 158 L HA 0.609 4.946 4.340 -0.004 0.000 0.276 158 L C 0.109 177.095 176.870 0.194 0.000 1.006 158 L CA -0.858 54.026 54.840 0.073 0.000 0.817 158 L CB 1.645 43.801 42.059 0.161 0.000 1.272 158 L HN 0.657 nan 8.230 nan 0.000 0.421 159 E N 2.604 122.876 120.200 0.119 0.000 2.342 159 E HA 0.196 4.544 4.350 -0.004 0.000 0.257 159 E C -1.712 174.837 176.600 -0.085 0.000 1.150 159 E CA -1.794 54.616 56.400 0.017 0.000 0.926 159 E CB 0.772 30.441 29.700 -0.051 0.000 1.074 159 E HN 0.307 nan 8.360 nan 0.000 0.449 160 P HA -0.089 nan 4.420 nan 0.000 0.219 160 P C 0.878 178.112 177.300 -0.109 0.000 1.146 160 P CA 1.347 64.132 63.100 -0.526 0.000 0.808 160 P CB 0.215 31.474 31.700 -0.734 0.000 0.779 161 G N -2.043 106.725 108.800 -0.053 0.000 3.284 161 G HA2 0.339 4.297 3.960 -0.004 0.000 0.236 161 G HA3 0.339 4.297 3.960 -0.004 0.000 0.236 161 G C 1.001 175.972 174.900 0.117 0.000 1.158 161 G CA 0.281 45.407 45.100 0.043 0.000 0.774 161 G HN 0.383 nan 8.290 nan 0.000 0.545 162 G N -0.602 108.281 108.800 0.139 0.000 2.157 162 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.239 162 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.239 162 G C 0.301 175.350 174.900 0.248 0.000 0.982 162 G CA 0.019 45.244 45.100 0.208 0.000 0.650 162 G HN 0.596 nan 8.290 nan 0.000 0.527 163 Q N -0.619 119.286 119.800 0.174 0.000 2.315 163 Q HA 0.519 4.856 4.340 -0.004 0.000 0.289 163 Q C -0.188 175.927 176.000 0.193 0.000 1.044 163 Q CA 0.130 56.017 55.803 0.139 0.000 0.920 163 Q CB 0.513 29.215 28.738 -0.058 0.000 1.214 163 Q HN 0.333 nan 8.270 nan 0.000 0.392 164 F N 2.014 122.008 119.950 0.074 0.000 2.361 164 F HA 0.225 4.750 4.527 -0.003 0.000 0.364 164 F C -0.054 175.694 175.800 -0.087 0.000 1.120 164 F CA -0.494 57.530 58.000 0.039 0.000 1.102 164 F CB 0.749 39.826 39.000 0.128 0.000 1.183 164 F HN 0.492 nan 8.300 nan 0.000 0.476 165 E N 5.713 125.702 120.200 -0.351 0.000 2.171 165 E HA 0.432 4.780 4.350 -0.004 0.000 0.271 165 E C -1.854 174.419 176.600 -0.545 0.000 0.916 165 E CA -1.059 55.116 56.400 -0.374 0.000 0.774 165 E CB 1.545 31.104 29.700 -0.236 0.000 1.128 165 E HN 0.615 nan 8.360 nan 0.000 0.403 166 L N 3.570 124.369 121.223 -0.707 0.000 2.296 166 L HA 0.415 4.753 4.340 -0.004 0.000 0.286 166 L C -1.234 175.405 176.870 -0.384 0.000 1.023 166 L CA -0.141 54.297 54.840 -0.669 0.000 0.812 166 L CB 1.723 43.230 42.059 -0.921 0.000 1.223 166 L HN 0.415 nan 8.230 nan 0.000 0.421 167 S N 3.911 119.472 115.700 -0.233 0.000 2.448 167 S HA 0.723 5.191 4.470 -0.004 0.000 0.320 167 S C 0.341 174.885 174.600 -0.093 0.000 1.071 167 S CA -0.495 57.626 58.200 -0.131 0.000 1.113 167 S CB 1.021 64.168 63.200 -0.089 0.000 0.972 167 S HN 0.922 nan 8.310 nan 0.000 0.465 168 G N 1.752 110.504 108.800 -0.079 0.000 2.588 168 G HA2 0.619 4.576 3.960 -0.004 0.000 0.281 168 G HA3 0.619 4.576 3.960 -0.004 0.000 0.281 168 G C 0.069 174.930 174.900 -0.064 0.000 1.236 168 G CA -0.701 44.368 45.100 -0.051 0.000 0.969 168 G HN 0.903 nan 8.290 nan 0.000 0.504 169 A N 0.116 122.903 122.820 -0.056 0.000 2.313 169 A HA 0.633 4.951 4.320 -0.004 0.000 0.261 169 A C -2.173 175.363 177.584 -0.079 0.000 1.090 169 A CA -1.051 50.945 52.037 -0.069 0.000 0.807 169 A CB 0.148 19.112 19.000 -0.060 0.000 1.055 169 A HN 0.447 nan 8.150 nan 0.000 0.492 170 P HA 0.361 nan 4.420 nan 0.000 0.275 170 P C -1.024 176.247 177.300 -0.048 0.000 1.276 170 P CA 0.502 63.554 63.100 -0.080 0.000 0.782 170 P CB 0.212 31.862 31.700 -0.084 0.000 0.851 171 L N 2.215 123.415 121.223 -0.037 0.000 2.333 171 L HA 0.377 4.715 4.340 -0.004 0.000 0.269 171 L C 1.735 178.600 176.870 -0.009 0.000 1.010 171 L CA -0.621 54.201 54.840 -0.030 0.000 0.818 171 L CB 2.112 44.148 42.059 -0.040 0.000 1.306 171 L HN 0.290 nan 8.230 nan 0.000 0.430 172 E N 0.026 120.208 120.200 -0.029 0.000 2.122 172 E HA -0.046 4.302 4.350 -0.004 0.000 0.190 172 E C 0.215 176.760 176.600 -0.091 0.000 0.977 172 E CA 0.799 57.177 56.400 -0.035 0.000 0.820 172 E CB 0.515 30.166 29.700 -0.082 0.000 0.770 172 E HN 0.748 nan 8.360 nan 0.000 0.462 173 T N -3.207 111.262 114.554 -0.142 0.000 2.916 173 T HA 0.326 4.673 4.350 -0.004 0.000 0.292 173 T C 0.819 175.445 174.700 -0.123 0.000 1.064 173 T CA -0.750 61.249 62.100 -0.168 0.000 1.011 173 T CB 1.326 70.036 68.868 -0.263 0.000 1.152 173 T HN 0.014 nan 8.240 nan 0.000 0.510 174 L N 0.620 121.729 121.223 -0.190 0.000 2.395 174 L HA 0.054 4.392 4.340 -0.004 0.000 0.218 174 L C 2.609 179.226 176.870 -0.423 0.000 1.130 174 L CA 0.605 55.210 54.840 -0.392 0.000 0.826 174 L CB -0.671 41.049 42.059 -0.566 0.000 0.941 174 L HN 0.731 nan 8.230 nan 0.000 0.451 175 H N 0.244 119.363 119.070 0.081 0.000 2.353 175 H HA -0.149 4.405 4.556 -0.004 0.000 0.300 175 H C 2.116 177.493 175.328 0.081 0.000 1.090 175 H CA 1.491 57.673 56.048 0.224 0.000 1.327 175 H CB -0.155 29.733 29.762 0.210 0.000 1.383 175 H HN 0.502 nan 8.280 nan 0.000 0.508 176 Q N -0.071 119.798 119.800 0.115 0.000 2.079 176 Q HA -0.093 4.245 4.340 -0.004 0.000 0.200 176 Q C 2.294 178.300 176.000 0.009 0.000 0.974 176 Q CA 1.695 57.526 55.803 0.047 0.000 0.840 176 Q CB -0.077 28.663 28.738 0.003 0.000 0.898 176 Q HN 0.354 nan 8.270 nan 0.000 0.430 177 T N 0.403 114.926 114.554 -0.052 0.000 2.635 177 T HA -0.245 4.103 4.350 -0.004 0.000 0.267 177 T C 1.940 176.621 174.700 -0.033 0.000 1.040 177 T CA 1.346 63.401 62.100 -0.076 0.000 1.156 177 T CB -0.594 68.174 68.868 -0.166 0.000 0.863 177 T HN 0.420 nan 8.240 nan 0.000 0.430 178 c N 1.284 119.858 118.600 -0.043 0.000 2.450 178 c HA 0.266 4.834 4.570 -0.004 0.000 0.279 178 c C 3.103 177.273 174.090 0.133 0.000 1.335 178 c CA 0.384 56.771 56.329 0.096 0.000 1.749 178 c CB -1.486 41.172 42.510 0.248 0.000 1.963 178 c HN 0.621 nan 8.230 nan 0.000 0.501 179 A N -0.289 122.599 122.820 0.114 0.000 1.969 179 A HA -0.177 4.141 4.320 -0.004 0.000 0.218 179 A C 2.143 179.759 177.584 0.053 0.000 1.169 179 A CA 1.747 53.830 52.037 0.076 0.000 0.635 179 A CB -0.713 18.331 19.000 0.074 0.000 0.810 179 A HN 0.769 nan 8.150 nan 0.000 0.445 180 E N -0.052 120.179 120.200 0.053 0.000 2.051 180 E HA -0.145 4.202 4.350 -0.004 0.000 0.192 180 E C 1.897 178.555 176.600 0.096 0.000 0.991 180 E CA 1.546 57.982 56.400 0.059 0.000 0.799 180 E CB -0.151 29.571 29.700 0.037 0.000 0.748 180 E HN 0.305 nan 8.360 nan 0.000 0.449 181 V N 2.377 122.349 119.914 0.096 0.000 2.255 181 V HA -0.328 3.790 4.120 -0.004 0.000 0.247 181 V C 2.541 178.689 176.094 0.090 0.000 1.051 181 V CA 2.146 64.518 62.300 0.120 0.000 1.018 181 V CB -0.882 31.002 31.823 0.101 0.000 0.641 181 V HN 0.472 nan 8.190 nan 0.000 0.445 182 N N -0.148 118.571 118.700 0.033 0.000 2.104 182 N HA -0.209 4.529 4.740 -0.004 0.000 0.190 182 N C 2.147 177.657 175.510 -0.001 0.000 1.024 182 N CA 1.963 54.984 53.050 -0.048 0.000 0.853 182 N CB -0.098 38.322 38.487 -0.113 0.000 1.008 182 N HN 0.460 nan 8.380 nan 0.000 0.424 183 S N -0.304 115.416 115.700 0.034 0.000 2.370 183 S HA -0.219 4.248 4.470 -0.004 0.000 0.226 183 S C 1.988 176.631 174.600 0.071 0.000 1.033 183 S CA 1.576 59.803 58.200 0.046 0.000 1.011 183 S CB -0.622 62.609 63.200 0.051 0.000 0.852 183 S HN 0.609 nan 8.310 nan 0.000 0.457 184 H N 1.128 120.203 119.070 0.008 0.000 2.321 184 H HA 0.092 4.646 4.556 -0.003 0.000 0.300 184 H C 1.945 177.211 175.328 -0.104 0.000 1.087 184 H CA 2.118 58.152 56.048 -0.024 0.000 1.319 184 H CB -0.588 29.189 29.762 0.026 0.000 1.379 184 H HN 0.382 nan 8.280 nan 0.000 0.501 185 L N -0.805 120.297 121.223 -0.202 0.000 2.083 185 L HA -0.205 4.133 4.340 -0.004 0.000 0.209 185 L C 2.300 179.026 176.870 -0.240 0.000 1.083 185 L CA 1.585 56.244 54.840 -0.300 0.000 0.752 185 L CB -0.653 41.307 42.059 -0.165 0.000 0.899 185 L HN 0.344 nan 8.230 nan 0.000 0.433 186 Y N 0.934 121.099 120.300 -0.225 0.000 2.145 186 Y HA -0.288 4.260 4.550 -0.003 0.000 0.286 186 Y C 2.725 178.475 175.900 -0.249 0.000 1.145 186 Y CA 1.680 59.666 58.100 -0.191 0.000 1.148 186 Y CB -0.247 38.117 38.460 -0.160 0.000 0.981 186 Y HN 0.159 nan 8.280 nan 0.000 0.507 187 Q N -0.705 118.834 119.800 -0.434 0.000 2.084 187 Q HA -0.173 4.165 4.340 -0.004 0.000 0.202 187 Q C 2.352 178.107 176.000 -0.408 0.000 0.978 187 Q CA 1.986 57.377 55.803 -0.687 0.000 0.844 187 Q CB -0.379 27.889 28.738 -0.783 0.000 0.898 187 Q HN 0.413 nan 8.270 nan 0.000 0.426 188 V N 1.321 120.955 119.914 -0.467 0.000 2.295 188 V HA -0.267 3.850 4.120 -0.004 0.000 0.246 188 V C 2.030 177.945 176.094 -0.298 0.000 1.049 188 V CA 1.891 63.920 62.300 -0.452 0.000 1.024 188 V CB -0.382 30.962 31.823 -0.800 0.000 0.648 188 V HN 0.292 nan 8.190 nan 0.000 0.447 189 K N 0.195 120.415 120.400 -0.300 0.000 2.097 189 K HA -0.054 4.264 4.320 -0.004 0.000 0.205 189 K C 2.268 178.741 176.600 -0.211 0.000 1.050 189 K CA 1.282 57.459 56.287 -0.182 0.000 0.938 189 K CB -0.412 32.003 32.500 -0.142 0.000 0.718 189 K HN 0.464 nan 8.250 nan 0.000 0.442 190 A N 0.807 123.409 122.820 -0.364 0.000 1.978 190 A HA -0.128 4.190 4.320 -0.004 0.000 0.220 190 A C 2.270 179.800 177.584 -0.090 0.000 1.170 190 A CA 1.489 53.355 52.037 -0.286 0.000 0.636 190 A CB -0.392 18.367 19.000 -0.401 0.000 0.810 190 A HN 0.083 nan 8.150 nan 0.000 0.448 191 V N -1.034 118.845 119.914 -0.057 0.000 2.492 191 V HA -0.007 4.111 4.120 -0.004 0.000 0.241 191 V C 2.933 178.993 176.094 -0.056 0.000 1.041 191 V CA 1.395 63.678 62.300 -0.029 0.000 1.057 191 V CB -0.794 31.032 31.823 0.005 0.000 0.711 191 V HN 0.553 nan 8.190 nan 0.000 0.468 192 A N -0.469 122.313 122.820 -0.063 0.000 1.969 192 A HA -0.208 4.109 4.320 -0.004 0.000 0.218 192 A C 2.104 179.637 177.584 -0.084 0.000 1.169 192 A CA 1.672 53.671 52.037 -0.062 0.000 0.635 192 A CB -0.418 18.604 19.000 0.037 0.000 0.810 192 A HN 0.593 nan 8.150 nan 0.000 0.445 193 E N 0.469 120.627 120.200 -0.070 0.000 2.085 193 E HA -0.153 4.195 4.350 -0.004 0.000 0.194 193 E C 0.589 177.154 176.600 -0.058 0.000 0.994 193 E CA 0.986 57.349 56.400 -0.063 0.000 0.801 193 E CB -0.074 29.598 29.700 -0.046 0.000 0.743 193 E HN 0.801 nan 8.360 nan 0.000 0.453 197 I N 1.579 122.002 120.570 -0.244 0.000 2.441 197 I HA 0.730 4.897 4.170 -0.004 0.000 0.295 197 I C 0.739 176.533 176.117 -0.539 0.000 0.994 197 I CA -1.043 60.003 61.300 -0.424 0.000 1.144 197 I CB 1.223 38.970 38.000 -0.421 0.000 1.314 197 I HN 0.084 nan 8.210 nan 0.000 0.445 198 G N 4.492 112.694 108.800 -0.997 0.000 2.600 198 G HA2 0.750 4.708 3.960 -0.004 0.000 0.303 198 G HA3 0.750 4.708 3.960 -0.004 0.000 0.303 198 G C -1.702 172.487 174.900 -1.186 0.000 1.253 198 G CA -0.354 44.154 45.100 -0.986 0.000 0.974 198 G HN 0.248 nan 8.290 nan 0.000 0.483 199 F N -0.530 119.382 119.950 -0.062 0.000 2.520 199 F HA 0.549 5.074 4.527 -0.003 0.000 0.322 199 F C -0.221 176.002 175.800 0.705 0.000 1.103 199 F CA -0.806 57.418 58.000 0.373 0.000 0.926 199 F CB 2.520 41.711 39.000 0.318 0.000 1.154 199 F HN 0.347 nan 8.300 nan 0.000 0.453 200 L N 2.801 124.557 121.223 0.889 0.000 2.322 200 L HA 0.901 5.239 4.340 -0.004 0.000 0.281 200 L C -0.152 177.018 176.870 0.501 0.000 1.014 200 L CA -0.003 55.152 54.840 0.525 0.000 0.815 200 L CB 1.249 43.483 42.059 0.293 0.000 1.247 200 L HN 0.638 nan 8.230 nan 0.000 0.421 204 F N 1.626 121.761 119.950 0.308 0.000 2.581 204 F HA 0.690 5.215 4.527 -0.003 0.000 0.311 204 F C -0.374 175.404 175.800 -0.036 0.000 1.113 204 F CA -1.337 56.788 58.000 0.209 0.000 0.935 204 F CB 2.290 41.339 39.000 0.081 0.000 1.232 204 F HN 0.011 nan 8.300 nan 0.000 0.445 205 Q N 7.890 127.136 119.800 -0.923 0.000 2.242 205 Q HA 0.162 4.500 4.340 -0.004 0.000 0.284 205 Q C -2.133 173.566 176.000 -0.501 0.000 1.130 205 Q CA -0.903 54.270 55.803 -1.051 0.000 0.940 205 Q CB 0.894 29.070 28.738 -0.937 0.000 1.146 205 Q HN 0.371 nan 8.270 nan 0.000 0.388 206 P HA 0.002 nan 4.420 nan 0.000 0.240 206 P C 0.097 177.344 177.300 -0.089 0.000 1.190 206 P CA 0.760 63.847 63.100 -0.022 0.000 0.781 206 P CB 0.471 32.156 31.700 -0.026 0.000 0.931 207 K N -1.506 118.760 120.400 -0.224 0.000 2.380 207 K HA 0.104 4.422 4.320 -0.004 0.000 0.200 207 K C 0.004 176.286 176.600 -0.530 0.000 1.201 207 K CA 0.069 56.069 56.287 -0.478 0.000 0.916 207 K CB 0.262 32.289 32.500 -0.788 0.000 1.187 207 K HN -0.047 nan 8.250 nan 0.000 0.498 208 W N 2.416 123.677 121.300 -0.065 0.000 2.448 208 W HA 0.413 5.071 4.660 -0.004 0.000 0.339 208 W C 0.058 176.543 176.519 -0.056 0.000 1.124 208 W CA -1.110 56.197 57.345 -0.064 0.000 1.262 208 W CB 0.942 30.354 29.460 -0.080 0.000 1.251 208 W HN -0.137 nan 8.180 nan 0.000 0.597 209 R N 1.139 121.796 120.500 0.262 0.000 2.649 209 R HA 0.231 4.569 4.340 -0.004 0.000 0.270 209 R C 1.633 178.000 176.300 0.113 0.000 1.105 209 R CA -0.791 55.400 56.100 0.152 0.000 1.193 209 R CB 0.559 30.938 30.300 0.132 0.000 1.120 209 R HN 0.549 nan 8.270 nan 0.000 0.561 210 R N 1.520 122.069 120.500 0.081 0.000 2.091 210 R HA -0.168 4.170 4.340 -0.004 0.000 0.238 210 R C 1.614 177.936 176.300 0.036 0.000 1.136 210 R CA 2.027 58.157 56.100 0.050 0.000 0.959 210 R CB 0.003 30.333 30.300 0.050 0.000 0.856 210 R HN 0.718 nan 8.270 nan 0.000 0.437 211 E N -0.242 119.982 120.200 0.041 0.000 2.418 211 E HA -0.148 4.199 4.350 -0.004 0.000 0.197 211 E C 0.373 176.977 176.600 0.007 0.000 1.026 211 E CA 0.799 57.214 56.400 0.023 0.000 0.862 211 E CB 0.014 29.730 29.700 0.027 0.000 0.799 211 E HN 0.366 nan 8.360 nan 0.000 0.518 212 D N 0.918 121.329 120.400 0.018 0.000 2.347 212 D HA 0.061 4.699 4.640 -0.004 0.000 0.213 212 D C 0.551 176.786 176.300 -0.108 0.000 0.985 212 D CA 0.234 54.203 54.000 -0.051 0.000 0.879 212 D CB 0.358 41.163 40.800 0.008 0.000 0.919 212 D HN 0.195 nan 8.370 nan 0.000 0.526 213 I N 3.484 124.029 120.570 -0.041 0.000 2.371 213 I HA 0.155 4.322 4.170 -0.004 0.000 0.290 213 I C -1.998 174.105 176.117 -0.023 0.000 1.028 213 I CA -2.267 59.014 61.300 -0.032 0.000 1.345 213 I CB 0.322 38.326 38.000 0.007 0.000 1.407 213 I HN -0.274 nan 8.210 nan 0.000 0.501 214 P HA 0.146 nan 4.420 nan 0.000 0.269 214 P C 0.022 177.345 177.300 0.039 0.000 1.209 214 P CA -0.060 63.047 63.100 0.012 0.000 0.776 214 P CB 0.458 32.176 31.700 0.029 0.000 0.876 218 K N 0.043 120.394 120.400 -0.081 0.000 2.502 218 K HA 0.527 4.845 4.320 -0.004 0.000 0.254 218 K C 1.235 177.725 176.600 -0.183 0.000 0.947 218 K CA -0.462 55.724 56.287 -0.168 0.000 0.834 218 K CB 2.318 34.609 32.500 -0.350 0.000 1.112 218 K HN 0.207 nan 8.250 nan 0.000 0.427 219 G N 2.926 111.649 108.800 -0.128 0.000 2.469 219 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.220 219 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.220 219 G C 1.446 176.184 174.900 -0.270 0.000 1.136 219 G CA 0.975 46.024 45.100 -0.084 0.000 0.759 219 G HN 0.691 nan 8.290 nan 0.000 0.562 220 R N -1.213 118.836 120.500 -0.752 0.000 2.115 220 R HA -0.038 4.300 4.340 -0.004 0.000 0.230 220 R C 2.029 178.173 176.300 -0.259 0.000 1.111 220 R CA 1.308 56.818 56.100 -0.982 0.000 0.976 220 R CB -0.597 28.576 30.300 -1.878 0.000 0.870 220 R HN 0.354 nan 8.270 nan 0.000 0.445 221 Y N 1.981 122.154 120.300 -0.211 0.000 2.373 221 Y HA -0.019 4.529 4.550 -0.004 0.000 0.293 221 Y C 1.720 177.583 175.900 -0.063 0.000 1.129 221 Y CA 0.336 58.381 58.100 -0.092 0.000 1.226 221 Y CB -0.442 37.978 38.460 -0.067 0.000 1.000 221 Y HN 0.118 nan 8.280 nan 0.000 0.549 222 D N 0.382 120.831 120.400 0.081 0.000 2.117 222 D HA -0.113 4.525 4.640 -0.004 0.000 0.197 222 D C 1.194 177.524 176.300 0.050 0.000 0.987 222 D CA 0.896 54.926 54.000 0.050 0.000 0.829 222 D CB -0.383 40.431 40.800 0.024 0.000 0.961 222 D HN 0.193 nan 8.370 nan 0.000 0.460 226 N N 0.272 119.009 118.700 0.062 0.000 2.331 226 N HA -0.110 4.628 4.740 -0.004 0.000 0.180 226 N C 0.244 175.830 175.510 0.127 0.000 1.019 226 N CA 0.849 53.946 53.050 0.077 0.000 0.881 226 N CB 0.269 38.802 38.487 0.077 0.000 0.972 226 N HN 0.004 nan 8.380 nan 0.000 0.435 230 K N 0.697 121.006 120.400 -0.152 0.000 2.296 230 K HA 0.111 4.429 4.320 -0.004 0.000 0.200 230 K C 1.325 177.809 176.600 -0.193 0.000 1.048 230 K CA 1.644 57.835 56.287 -0.159 0.000 0.966 230 K CB 0.375 32.771 32.500 -0.173 0.000 0.754 230 K HN 0.252 nan 8.250 nan 0.000 0.466 231 V N -4.080 115.682 119.914 -0.253 0.000 3.432 231 V HA 0.446 4.564 4.120 -0.004 0.000 0.298 231 V C 0.306 176.350 176.094 -0.084 0.000 1.464 231 V CA -0.091 62.100 62.300 -0.181 0.000 1.046 231 V CB 0.677 32.343 31.823 -0.262 0.000 0.887 231 V HN 0.157 nan 8.190 nan 0.000 0.441 232 G N 0.279 109.032 108.800 -0.079 0.000 2.368 232 G HA2 0.417 4.375 3.960 -0.004 0.000 0.293 232 G HA3 0.417 4.375 3.960 -0.004 0.000 0.293 232 G C 0.008 174.877 174.900 -0.051 0.000 1.467 232 G CA 0.307 45.378 45.100 -0.049 0.000 0.804 232 G HN 0.648 nan 8.290 nan 0.000 0.535 233 S N -1.140 114.534 115.700 -0.044 0.000 2.511 233 S HA 0.252 4.720 4.470 -0.004 0.000 0.214 233 S C 1.361 175.933 174.600 -0.046 0.000 0.997 233 S CA 0.155 58.334 58.200 -0.035 0.000 0.908 233 S CB -0.002 63.187 63.200 -0.018 0.000 0.803 233 S HN 0.428 nan 8.310 nan 0.000 0.504 234 L N 0.853 122.032 121.223 -0.074 0.000 2.906 234 L HA 0.441 4.779 4.340 -0.004 0.000 0.255 234 L C 2.170 178.955 176.870 -0.141 0.000 1.166 234 L CA 0.251 55.031 54.840 -0.099 0.000 0.977 234 L CB 0.051 42.026 42.059 -0.141 0.000 1.313 234 L HN 0.448 nan 8.230 nan 0.000 0.549 235 G N 0.616 109.340 108.800 -0.126 0.000 2.422 235 G HA2 -0.156 3.801 3.960 -0.004 0.000 0.218 235 G HA3 -0.156 3.801 3.960 -0.004 0.000 0.218 235 G C 1.469 176.277 174.900 -0.153 0.000 1.140 235 G CA 0.403 45.408 45.100 -0.159 0.000 0.775 235 G HN 0.225 nan 8.290 nan 0.000 0.545 236 L N 0.274 121.439 121.223 -0.096 0.000 2.141 236 L HA 0.046 4.384 4.340 -0.004 0.000 0.209 236 L C 1.171 177.997 176.870 -0.072 0.000 1.094 236 L CA 0.267 55.062 54.840 -0.076 0.000 0.763 236 L CB -0.392 41.644 42.059 -0.039 0.000 0.908 236 L HN 0.108 nan 8.230 nan 0.000 0.437 241 R N 0.271 120.785 120.500 0.023 0.000 2.566 241 R HA 0.237 4.574 4.340 -0.004 0.000 0.388 241 R C -0.013 176.366 176.300 0.131 0.000 0.989 241 R CA 0.413 56.492 56.100 -0.034 0.000 1.164 241 R CB 1.477 31.527 30.300 -0.416 0.000 1.459 241 R HN 0.234 nan 8.270 nan 0.000 0.553 242 T N -2.065 112.618 114.554 0.215 0.000 2.918 242 T HA 0.598 4.945 4.350 -0.004 0.000 0.286 242 T C -0.112 174.650 174.700 0.104 0.000 1.026 242 T CA -0.628 61.637 62.100 0.275 0.000 1.031 242 T CB 2.151 71.121 68.868 0.170 0.000 1.046 242 T HN -0.023 nan 8.240 nan 0.000 0.479 243 C N 1.560 120.913 119.300 0.089 0.000 2.626 243 C HA 0.874 5.332 4.460 -0.004 0.000 0.310 243 C C 0.392 175.443 174.990 0.103 0.000 1.191 243 C CA -0.521 58.460 59.018 -0.061 0.000 1.517 243 C CB 1.611 29.158 27.740 -0.321 0.000 2.102 243 C HN 1.148 nan 8.230 nan 0.000 0.479 244 T N 0.888 115.500 114.554 0.097 0.000 2.924 244 T HA 0.721 5.069 4.350 -0.004 0.000 0.291 244 T C -1.393 173.372 174.700 0.109 0.000 1.045 244 T CA -0.359 61.812 62.100 0.118 0.000 1.015 244 T CB 1.584 70.522 68.868 0.116 0.000 1.103 244 T HN 0.697 nan 8.240 nan 0.000 0.496 245 V N 4.771 124.732 119.914 0.080 0.000 2.448 245 V HA 0.733 4.850 4.120 -0.004 0.000 0.295 245 V C -0.784 175.305 176.094 -0.009 0.000 1.025 245 V CA -0.389 61.948 62.300 0.061 0.000 0.859 245 V CB 1.299 33.154 31.823 0.054 0.000 0.988 245 V HN 1.058 nan 8.190 nan 0.000 0.431 246 Q N 4.940 124.739 119.800 -0.000 0.000 2.458 246 Q HA 0.846 5.184 4.340 -0.004 0.000 0.282 246 Q C -2.032 173.942 176.000 -0.043 0.000 1.106 246 Q CA -0.825 54.956 55.803 -0.036 0.000 0.814 246 Q CB 2.556 31.272 28.738 -0.037 0.000 1.425 246 Q HN 0.604 nan 8.270 nan 0.000 0.437 247 V N 1.745 121.612 119.914 -0.079 0.000 2.789 247 V HA 0.549 4.667 4.120 -0.004 0.000 0.311 247 V C -1.732 174.276 176.094 -0.144 0.000 1.073 247 V CA -0.693 61.551 62.300 -0.094 0.000 0.921 247 V CB 2.266 34.061 31.823 -0.046 0.000 1.009 247 V HN 0.923 nan 8.190 nan 0.000 0.426 248 N N 6.144 124.754 118.700 -0.149 0.000 2.372 248 N HA 0.727 5.465 4.740 -0.004 0.000 0.291 248 N C -1.152 174.250 175.510 -0.179 0.000 1.024 248 N CA -0.224 52.733 53.050 -0.155 0.000 0.873 248 N CB 2.003 40.293 38.487 -0.328 0.000 1.206 248 N HN 0.592 nan 8.380 nan 0.000 0.486 249 L N 0.443 121.582 121.223 -0.139 0.000 2.359 249 L HA 0.524 4.861 4.340 -0.004 0.000 0.256 249 L C -0.497 176.307 176.870 -0.111 0.000 1.026 249 L CA -1.005 53.749 54.840 -0.144 0.000 0.828 249 L CB 2.176 44.052 42.059 -0.304 0.000 1.406 249 L HN 0.270 nan 8.230 nan 0.000 0.413 250 D N 0.440 120.743 120.400 -0.162 0.000 2.326 250 D HA 0.598 5.236 4.640 -0.004 0.000 0.251 250 D C -1.004 174.891 176.300 -0.675 0.000 1.023 250 D CA 0.007 53.724 54.000 -0.472 0.000 0.966 250 D CB 2.192 42.741 40.800 -0.419 0.000 1.156 250 D HN 0.200 nan 8.370 nan 0.000 0.494 251 F N -1.777 117.966 119.950 -0.345 0.000 2.593 251 F HA 0.446 4.971 4.527 -0.004 0.000 0.320 251 F C 0.928 176.785 175.800 0.095 0.000 1.060 251 F CA -1.046 56.819 58.000 -0.225 0.000 0.940 251 F CB 1.116 40.055 39.000 -0.101 0.000 1.268 251 F HN 0.186 nan 8.300 nan 0.000 0.475 252 S N -0.819 115.181 115.700 0.500 0.000 2.505 252 S HA 0.429 4.897 4.470 -0.004 0.000 0.216 252 S C 0.184 174.994 174.600 0.350 0.000 1.018 252 S CA 0.494 58.971 58.200 0.462 0.000 0.911 252 S CB -0.608 62.877 63.200 0.475 0.000 0.818 252 S HN 1.066 nan 8.310 nan 0.000 0.497 253 S N -0.188 115.731 115.700 0.365 0.000 2.636 253 S HA 0.454 4.922 4.470 -0.004 0.000 0.268 253 S C 0.249 174.949 174.600 0.166 0.000 1.159 253 S CA -0.541 57.813 58.200 0.258 0.000 0.815 253 S CB 1.232 64.525 63.200 0.156 0.000 1.130 253 S HN 0.063 nan 8.310 nan 0.000 0.471 254 E N 0.548 120.810 120.200 0.104 0.000 2.077 254 E HA -0.113 4.235 4.350 -0.004 0.000 0.193 254 E C 2.115 178.567 176.600 -0.247 0.000 0.989 254 E CA 1.444 57.720 56.400 -0.206 0.000 0.800 254 E CB -0.509 29.116 29.700 -0.125 0.000 0.746 254 E HN 0.731 nan 8.360 nan 0.000 0.452 255 A N 0.998 123.763 122.820 -0.092 0.000 1.908 255 A HA -0.187 4.131 4.320 -0.004 0.000 0.218 255 A C 1.320 178.873 177.584 -0.051 0.000 1.181 255 A CA 1.570 53.568 52.037 -0.066 0.000 0.627 255 A CB -0.617 18.377 19.000 -0.010 0.000 0.818 255 A HN 0.435 nan 8.150 nan 0.000 0.445 259 R N 1.834 122.302 120.500 -0.053 0.000 2.081 259 R HA -0.071 4.267 4.340 -0.004 0.000 0.235 259 R C 1.871 178.152 176.300 -0.032 0.000 1.131 259 R CA 1.633 57.710 56.100 -0.038 0.000 0.960 259 R CB -0.133 30.162 30.300 -0.009 0.000 0.856 259 R HN 0.279 nan 8.270 nan 0.000 0.436 260 K N -0.298 120.082 120.400 -0.032 0.000 2.097 260 K HA -0.110 4.208 4.320 -0.004 0.000 0.205 260 K C 1.840 178.404 176.600 -0.061 0.000 1.050 260 K CA 1.164 57.423 56.287 -0.046 0.000 0.938 260 K CB -0.146 32.312 32.500 -0.071 0.000 0.718 260 K HN 0.140 nan 8.250 nan 0.000 0.442 261 F N 1.568 121.384 119.950 -0.224 0.000 2.102 261 F HA -0.224 4.301 4.527 -0.004 0.000 0.298 261 F C 2.395 177.976 175.800 -0.365 0.000 1.105 261 F CA 1.092 58.910 58.000 -0.303 0.000 1.239 261 F CB 0.181 38.985 39.000 -0.326 0.000 0.991 261 F HN -0.044 nan 8.300 nan 0.000 0.474 262 R N -0.062 120.328 120.500 -0.185 0.000 2.075 262 R HA -0.132 4.205 4.340 -0.004 0.000 0.232 262 R C 2.367 178.661 176.300 -0.010 0.000 1.126 262 R CA 1.135 57.014 56.100 -0.369 0.000 0.963 262 R CB -0.667 29.393 30.300 -0.400 0.000 0.858 262 R HN 0.305 nan 8.270 nan 0.000 0.435 263 A N 0.708 123.529 122.820 0.002 0.000 1.902 263 A HA -0.073 4.245 4.320 -0.004 0.000 0.217 263 A C 2.372 180.032 177.584 0.127 0.000 1.181 263 A CA 1.741 53.811 52.037 0.055 0.000 0.623 263 A CB -1.150 17.879 19.000 0.049 0.000 0.818 263 A HN 0.464 nan 8.150 nan 0.000 0.443 264 G N -0.191 108.631 108.800 0.036 0.000 2.421 264 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.216 264 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.216 264 G C 1.594 176.509 174.900 0.027 0.000 1.171 264 G CA 1.079 46.114 45.100 -0.109 0.000 0.775 264 G HN 0.415 nan 8.290 nan 0.000 0.543 265 L N 0.625 121.908 121.223 0.100 0.000 2.005 265 L HA -0.037 4.301 4.340 -0.004 0.000 0.207 265 L C 3.464 180.480 176.870 0.242 0.000 1.072 265 L CA 1.069 56.011 54.840 0.170 0.000 0.744 265 L CB -0.467 41.704 42.059 0.186 0.000 0.895 265 L HN 0.307 nan 8.230 nan 0.000 0.433 266 A N -0.065 122.933 122.820 0.297 0.000 1.917 266 A HA -0.188 4.129 4.320 -0.004 0.000 0.219 266 A C 2.118 179.858 177.584 0.259 0.000 1.182 266 A CA 1.629 53.798 52.037 0.220 0.000 0.633 266 A CB -0.710 18.299 19.000 0.016 0.000 0.819 266 A HN 0.421 nan 8.150 nan 0.000 0.448 267 L N -1.132 120.257 121.223 0.276 0.000 2.591 267 L HA -0.017 4.321 4.340 -0.004 0.000 0.228 267 L C 2.434 179.596 176.870 0.485 0.000 1.133 267 L CA 0.417 55.477 54.840 0.367 0.000 0.880 267 L CB -0.212 42.069 42.059 0.369 0.000 1.033 267 L HN 0.403 nan 8.230 nan 0.000 0.450 268 Q N 1.125 121.182 119.800 0.427 0.000 2.096 268 Q HA -0.149 4.188 4.340 -0.004 0.000 0.204 268 Q C -0.651 175.512 176.000 0.271 0.000 0.982 268 Q CA 1.998 58.031 55.803 0.384 0.000 0.850 268 Q CB -0.915 27.936 28.738 0.189 0.000 0.901 268 Q HN 0.255 nan 8.270 nan 0.000 0.422 269 P HA -0.116 nan 4.420 nan 0.000 0.220 269 P C 0.740 178.108 177.300 0.114 0.000 1.148 269 P CA 1.088 64.263 63.100 0.126 0.000 0.803 269 P CB -0.013 31.729 31.700 0.070 0.000 0.782 270 I N -0.594 120.068 120.570 0.153 0.000 2.202 270 I HA -0.235 3.933 4.170 -0.004 0.000 0.242 270 I C 2.335 178.485 176.117 0.056 0.000 1.091 270 I CA 1.380 62.748 61.300 0.114 0.000 1.368 270 I CB -0.757 37.352 38.000 0.181 0.000 1.058 270 I HN -0.077 nan 8.210 nan 0.000 0.410 271 A N 0.342 123.225 122.820 0.106 0.000 1.883 271 A HA -0.236 4.082 4.320 -0.004 0.000 0.217 271 A C 2.367 180.050 177.584 0.165 0.000 1.186 271 A CA 2.586 54.637 52.037 0.023 0.000 0.624 271 A CB -1.191 17.970 19.000 0.268 0.000 0.822 271 A HN 0.388 nan 8.150 nan 0.000 0.444 272 T N 0.280 114.931 114.554 0.161 0.000 2.720 272 T HA -0.080 4.268 4.350 -0.004 0.000 0.268 272 T C 2.198 176.966 174.700 0.114 0.000 1.037 272 T CA 1.787 63.975 62.100 0.146 0.000 1.144 272 T CB -0.475 68.469 68.868 0.126 0.000 0.864 272 T HN 0.627 nan 8.240 nan 0.000 0.444 273 A N 1.315 124.173 122.820 0.063 0.000 1.873 273 A HA 0.041 4.359 4.320 -0.004 0.000 0.215 273 A C 2.319 179.879 177.584 -0.041 0.000 1.186 273 A CA 1.093 53.136 52.037 0.010 0.000 0.616 273 A CB -0.821 18.172 19.000 -0.013 0.000 0.823 273 A HN 0.473 nan 8.150 nan 0.000 0.442 274 L N -2.258 118.913 121.223 -0.087 0.000 2.079 274 L HA -0.150 4.188 4.340 -0.004 0.000 0.210 274 L C 1.805 178.419 176.870 -0.426 0.000 1.081 274 L CA 1.335 56.002 54.840 -0.287 0.000 0.752 274 L CB -0.486 41.293 42.059 -0.466 0.000 0.896 274 L HN 0.418 nan 8.230 nan 0.000 0.433 275 F N -0.178 119.703 119.950 -0.115 0.000 2.664 275 F HA 0.314 4.838 4.527 -0.004 0.000 0.303 275 F C 1.416 177.207 175.800 -0.016 0.000 1.092 275 F CA -0.575 57.386 58.000 -0.064 0.000 1.305 275 F CB -0.076 38.892 39.000 -0.053 0.000 1.054 275 F HN -0.143 nan 8.300 nan 0.000 0.565 276 A N 1.246 124.119 122.820 0.088 0.000 2.561 276 A HA 0.119 4.436 4.320 -0.004 0.000 0.251 276 A C 0.611 178.218 177.584 0.038 0.000 1.062 276 A CA 0.596 52.674 52.037 0.067 0.000 0.761 276 A CB -0.292 18.725 19.000 0.027 0.000 0.986 276 A HN 0.386 nan 8.150 nan 0.000 0.510 277 N N 0.497 119.237 118.700 0.066 0.000 2.550 277 N HA 0.081 4.819 4.740 -0.004 0.000 0.277 277 N C -0.965 174.592 175.510 0.078 0.000 1.595 277 N CA 0.423 53.509 53.050 0.060 0.000 0.888 277 N CB 0.442 38.995 38.487 0.111 0.000 1.424 277 N HN 0.542 nan 8.380 nan 0.000 0.501 278 S N -0.713 115.005 115.700 0.031 0.000 2.512 278 S HA 0.364 4.832 4.470 -0.004 0.000 0.161 278 S C -2.461 172.091 174.600 -0.079 0.000 1.383 278 S CA -0.654 57.581 58.200 0.059 0.000 1.248 278 S CB 1.594 64.900 63.200 0.176 0.000 1.488 278 S HN 0.086 nan 8.310 nan 0.000 0.382 279 P HA 0.331 nan 4.420 nan 0.000 0.261 279 P C -0.621 176.383 177.300 -0.493 0.000 1.268 279 P CA 0.032 62.859 63.100 -0.455 0.000 0.833 279 P CB -0.158 31.112 31.700 -0.717 0.000 1.231 280 F N -0.268 119.692 119.950 0.017 0.000 2.495 280 F HA 0.543 5.068 4.527 -0.003 0.000 0.327 280 F C 0.586 176.453 175.800 0.113 0.000 1.103 280 F CA -0.653 57.343 58.000 -0.007 0.000 0.949 280 F CB 1.618 40.598 39.000 -0.033 0.000 1.142 280 F HN -0.426 nan 8.300 nan 0.000 0.457 281 T N 1.467 116.183 114.554 0.270 0.000 2.928 281 T HA 0.333 4.681 4.350 -0.004 0.000 0.296 281 T C -0.545 174.247 174.700 0.153 0.000 1.000 281 T CA -0.937 61.338 62.100 0.291 0.000 0.989 281 T CB 1.357 70.345 68.868 0.199 0.000 1.005 281 T HN 0.653 nan 8.240 nan 0.000 0.442 282 E N 1.507 121.769 120.200 0.104 0.000 2.269 282 E HA -0.239 4.109 4.350 -0.004 0.000 0.223 282 E C 1.015 177.591 176.600 -0.041 0.000 1.244 282 E CA 0.845 57.247 56.400 0.004 0.000 0.713 282 E CB -1.456 28.270 29.700 0.045 0.000 1.178 282 E HN 1.253 nan 8.360 nan 0.000 0.370 283 G N -0.420 108.337 108.800 -0.072 0.000 2.159 283 G HA2 -0.353 3.605 3.960 -0.004 0.000 0.256 283 G HA3 -0.353 3.605 3.960 -0.004 0.000 0.256 283 G C 0.090 174.976 174.900 -0.024 0.000 0.977 283 G CA 0.823 45.866 45.100 -0.096 0.000 0.652 283 G HN 0.276 nan 8.290 nan 0.000 0.531 284 K N -0.262 120.135 120.400 -0.005 0.000 2.512 284 K HA 0.478 4.796 4.320 -0.004 0.000 0.263 284 K C -3.077 173.532 176.600 0.015 0.000 0.966 284 K CA -2.261 54.011 56.287 -0.026 0.000 0.851 284 K CB 2.634 35.158 32.500 0.039 0.000 1.395 284 K HN -0.119 nan 8.250 nan 0.000 0.440 285 P HA -0.010 nan 4.420 nan 0.000 0.264 285 P C -0.296 176.999 177.300 -0.009 0.000 1.193 285 P CA 0.120 63.197 63.100 -0.039 0.000 0.763 285 P CB 0.270 31.904 31.700 -0.111 0.000 0.810 286 N N 2.149 120.848 118.700 -0.002 0.000 2.280 286 N HA 0.114 4.851 4.740 -0.004 0.000 0.192 286 N C 1.195 176.741 175.510 0.061 0.000 1.109 286 N CA 0.363 53.439 53.050 0.043 0.000 0.855 286 N CB -0.387 38.122 38.487 0.037 0.000 0.974 286 N HN 0.561 nan 8.380 nan 0.000 0.482 287 G N -1.378 107.387 108.800 -0.058 0.000 2.176 287 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.253 287 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.253 287 G C -0.297 174.363 174.900 -0.400 0.000 0.979 287 G CA 0.146 45.117 45.100 -0.216 0.000 0.641 287 G HN 0.319 nan 8.290 nan 0.000 0.530 288 F N -0.895 118.944 119.950 -0.186 0.000 2.541 288 F HA 0.720 5.245 4.527 -0.004 0.000 0.331 288 F C 1.529 177.224 175.800 -0.176 0.000 1.057 288 F CA -0.948 56.944 58.000 -0.181 0.000 0.975 288 F CB 1.304 40.184 39.000 -0.200 0.000 1.246 288 F HN -0.116 nan 8.300 nan 0.000 0.484 289 L N -0.392 120.870 121.223 0.066 0.000 2.286 289 L HA 0.175 4.513 4.340 -0.004 0.000 0.203 289 L C 0.841 177.726 176.870 0.024 0.000 1.068 289 L CA 0.551 55.384 54.840 -0.011 0.000 0.811 289 L CB -0.064 41.977 42.059 -0.029 0.000 0.989 289 L HN 0.539 nan 8.230 nan 0.000 0.467 293 S N 0.184 115.981 115.700 0.163 0.000 2.368 293 S HA -0.200 4.267 4.470 -0.004 0.000 0.225 293 S C 1.587 176.286 174.600 0.165 0.000 1.030 293 S CA 2.023 60.354 58.200 0.219 0.000 0.999 293 S CB -0.386 62.916 63.200 0.171 0.000 0.844 293 S HN 0.537 nan 8.310 nan 0.000 0.459 294 H N 0.902 119.921 119.070 -0.085 0.000 2.353 294 H HA 0.050 4.603 4.556 -0.004 0.000 0.300 294 H C 1.867 177.106 175.328 -0.149 0.000 1.090 294 H CA 2.079 58.016 56.048 -0.184 0.000 1.327 294 H CB -0.492 28.860 29.762 -0.684 0.000 1.383 294 H HN 0.431 nan 8.280 nan 0.000 0.508 295 I N -0.751 119.668 120.570 -0.251 0.000 2.248 295 I HA -0.327 3.840 4.170 -0.004 0.000 0.248 295 I C 1.670 177.646 176.117 -0.234 0.000 1.107 295 I CA 1.444 62.565 61.300 -0.298 0.000 1.373 295 I CB -0.378 37.453 38.000 -0.283 0.000 1.055 295 I HN 0.405 nan 8.210 nan 0.000 0.418 296 W N 0.542 121.783 121.300 -0.099 0.000 2.721 296 W HA -0.143 4.515 4.660 -0.003 0.000 0.245 296 W C 2.604 179.094 176.519 -0.048 0.000 1.276 296 W CA 1.080 58.400 57.345 -0.041 0.000 1.342 296 W CB -0.218 29.243 29.460 0.002 0.000 1.135 296 W HN 0.250 nan 8.180 nan 0.000 0.654 297 T N -3.910 110.684 114.554 0.068 0.000 3.081 297 T HA -0.045 4.302 4.350 -0.004 0.000 0.255 297 T C 0.623 175.294 174.700 -0.049 0.000 1.113 297 T CA 0.788 62.890 62.100 0.004 0.000 1.082 297 T CB 0.059 68.892 68.868 -0.059 0.000 0.939 297 T HN -0.103 nan 8.240 nan 0.000 0.506 298 D N -0.010 120.326 120.400 -0.106 0.000 2.952 298 D HA 0.331 4.968 4.640 -0.004 0.000 0.373 298 D C 0.816 177.078 176.300 -0.064 0.000 1.360 298 D CA -0.191 53.758 54.000 -0.084 0.000 0.788 298 D CB 0.515 41.233 40.800 -0.138 0.000 1.192 298 D HN 0.128 nan 8.370 nan 0.000 0.462 299 T N -0.968 113.586 114.554 -0.001 0.000 3.111 299 T HA 0.141 4.489 4.350 -0.004 0.000 0.236 299 T C -0.245 174.503 174.700 0.081 0.000 0.984 299 T CA 0.112 62.213 62.100 0.003 0.000 1.195 299 T CB 0.546 69.406 68.868 -0.012 0.000 0.929 299 T HN 0.138 nan 8.240 nan 0.000 0.431 300 D N 0.296 120.793 120.400 0.162 0.000 2.400 300 D HA 0.091 4.729 4.640 -0.004 0.000 0.197 300 D C 0.371 176.780 176.300 0.182 0.000 1.295 300 D CA -0.267 53.833 54.000 0.165 0.000 0.878 300 D CB 1.057 42.010 40.800 0.255 0.000 1.659 300 D HN 0.192 nan 8.370 nan 0.000 0.546 301 K N 2.306 122.783 120.400 0.128 0.000 2.283 301 K HA -0.094 4.224 4.320 -0.004 0.000 0.202 301 K C 0.333 177.020 176.600 0.144 0.000 1.048 301 K CA 1.023 57.386 56.287 0.127 0.000 0.948 301 K CB 0.192 32.746 32.500 0.092 0.000 0.742 301 K HN 0.121 nan 8.250 nan 0.000 0.458 302 D N 1.558 122.041 120.400 0.137 0.000 2.264 302 D HA -0.136 4.502 4.640 -0.004 0.000 0.208 302 D C 1.338 177.709 176.300 0.119 0.000 0.966 302 D CA 1.102 55.175 54.000 0.121 0.000 0.864 302 D CB 0.126 40.986 40.800 0.100 0.000 0.933 302 D HN 0.585 nan 8.370 nan 0.000 0.499 303 R N -0.217 120.372 120.500 0.147 0.000 2.590 303 R HA 0.164 4.502 4.340 -0.004 0.000 0.410 303 R C -0.050 176.375 176.300 0.208 0.000 1.010 303 R CA -0.250 55.914 56.100 0.107 0.000 1.155 303 R CB 0.041 30.302 30.300 -0.065 0.000 1.455 303 R HN 0.013 nan 8.270 nan 0.000 0.567 304 T N -2.923 111.773 114.554 0.238 0.000 2.888 304 T HA 0.846 5.194 4.350 -0.004 0.000 0.288 304 T C 0.407 175.198 174.700 0.151 0.000 1.063 304 T CA -0.290 61.937 62.100 0.212 0.000 1.010 304 T CB 2.135 71.174 68.868 0.285 0.000 1.214 304 T HN 0.436 nan 8.240 nan 0.000 0.533 308 P HA -0.167 nan 4.420 nan 0.000 0.220 308 P C 1.592 178.844 177.300 -0.079 0.000 1.148 308 P CA 1.090 64.165 63.100 -0.041 0.000 0.803 308 P CB -0.018 31.685 31.700 0.005 0.000 0.782 309 F N -1.307 118.553 119.950 -0.151 0.000 2.333 309 F HA -0.063 4.462 4.527 -0.004 0.000 0.300 309 F C 1.627 177.209 175.800 -0.364 0.000 1.083 309 F CA 0.473 58.373 58.000 -0.167 0.000 1.395 309 F CB -1.911 37.007 39.000 -0.138 0.000 1.056 309 F HN -0.304 nan 8.300 nan 0.000 0.529 310 V N 0.283 119.340 119.914 -1.427 0.000 2.594 310 V HA -0.275 3.842 4.120 -0.004 0.000 0.253 310 V C 1.822 177.209 176.094 -1.178 0.000 1.069 310 V CA 1.684 62.792 62.300 -1.987 0.000 1.082 310 V CB -1.011 29.413 31.823 -2.332 0.000 0.680 310 V HN 0.375 nan 8.190 nan 0.000 0.469 311 F N -0.893 118.749 119.950 -0.513 0.000 2.797 311 F HA 0.183 4.708 4.527 -0.004 0.000 0.302 311 F C 0.933 176.669 175.800 -0.107 0.000 1.130 311 F CA -0.402 57.449 58.000 -0.248 0.000 1.387 311 F CB -0.176 38.712 39.000 -0.187 0.000 1.107 311 F HN 0.139 nan 8.300 nan 0.000 0.577 312 D N 0.626 121.058 120.400 0.054 0.000 2.372 312 D HA -0.033 4.605 4.640 -0.004 0.000 0.243 312 D C 1.004 177.367 176.300 0.104 0.000 1.121 312 D CA 0.142 54.203 54.000 0.101 0.000 0.898 312 D CB 0.698 41.579 40.800 0.135 0.000 1.202 312 D HN 0.010 nan 8.370 nan 0.000 0.428 313 D N 0.018 120.470 120.400 0.087 0.000 2.182 313 D HA -0.152 4.486 4.640 -0.004 0.000 0.201 313 D C 1.827 178.173 176.300 0.077 0.000 0.986 313 D CA 1.194 55.236 54.000 0.070 0.000 0.847 313 D CB -0.166 40.666 40.800 0.053 0.000 0.942 313 D HN 0.374 nan 8.370 nan 0.000 0.467 314 S N -0.232 115.527 115.700 0.099 0.000 2.474 314 S HA -0.132 4.336 4.470 -0.004 0.000 0.235 314 S C 0.799 175.465 174.600 0.111 0.000 0.997 314 S CA -0.286 57.970 58.200 0.093 0.000 0.949 314 S CB -0.572 62.693 63.200 0.107 0.000 0.766 314 S HN 0.159 nan 8.310 nan 0.000 0.517 315 F N 2.992 122.940 119.950 -0.003 0.000 2.563 315 F HA 0.502 5.026 4.527 -0.004 0.000 0.363 315 F C 0.824 176.584 175.800 -0.067 0.000 1.123 315 F CA 0.676 58.665 58.000 -0.019 0.000 1.307 315 F CB 0.156 39.087 39.000 -0.114 0.000 1.115 315 F HN 0.327 nan 8.300 nan 0.000 0.592 316 G N 4.310 112.384 108.800 -1.209 0.000 2.427 316 G HA2 0.147 4.105 3.960 -0.004 0.000 0.306 316 G HA3 0.147 4.105 3.960 -0.004 0.000 0.306 316 G C -0.439 173.968 174.900 -0.822 0.000 1.280 316 G CA -0.626 43.864 45.100 -1.016 0.000 0.837 316 G HN 0.438 nan 8.290 nan 0.000 0.482 317 F N 0.417 120.151 119.950 -0.360 0.000 2.126 317 F HA -0.011 4.514 4.527 -0.004 0.000 0.299 317 F C 2.597 178.413 175.800 0.026 0.000 1.096 317 F CA 2.067 59.990 58.000 -0.128 0.000 1.255 317 F CB -0.036 38.923 39.000 -0.068 0.000 0.997 317 F HN 0.665 nan 8.300 nan 0.000 0.479 318 E N 0.214 120.512 120.200 0.164 0.000 2.058 318 E HA -0.329 4.019 4.350 -0.004 0.000 0.194 318 E C 2.261 178.948 176.600 0.146 0.000 0.997 318 E CA 1.583 58.066 56.400 0.138 0.000 0.801 318 E CB -0.279 29.466 29.700 0.074 0.000 0.746 318 E HN 0.543 nan 8.360 nan 0.000 0.450 319 Q N -0.826 119.041 119.800 0.112 0.000 2.124 319 Q HA -0.221 4.117 4.340 -0.004 0.000 0.202 319 Q C 1.941 178.131 176.000 0.316 0.000 0.977 319 Q CA 1.574 57.488 55.803 0.185 0.000 0.850 319 Q CB -0.245 28.663 28.738 0.282 0.000 0.901 319 Q HN 0.447 nan 8.270 nan 0.000 0.429 320 Y N -0.302 120.218 120.300 0.367 0.000 2.242 320 Y HA -0.181 4.367 4.550 -0.004 0.000 0.291 320 Y C 1.961 178.124 175.900 0.437 0.000 1.137 320 Y CA 1.319 59.750 58.100 0.552 0.000 1.181 320 Y CB -0.026 38.777 38.460 0.573 0.000 0.989 320 Y HN -0.043 nan 8.280 nan 0.000 0.527 321 V N 0.381 120.582 119.914 0.478 0.000 2.287 321 V HA -0.327 3.790 4.120 -0.004 0.000 0.248 321 V C 2.019 178.262 176.094 0.249 0.000 1.053 321 V CA 2.254 64.816 62.300 0.436 0.000 1.027 321 V CB -0.594 31.453 31.823 0.373 0.000 0.646 321 V HN 0.417 nan 8.190 nan 0.000 0.447 322 D N -1.091 119.398 120.400 0.148 0.000 2.097 322 D HA -0.215 4.422 4.640 -0.004 0.000 0.195 322 D C 1.939 178.247 176.300 0.014 0.000 0.989 322 D CA 1.798 55.835 54.000 0.061 0.000 0.827 322 D CB -0.368 40.446 40.800 0.024 0.000 0.966 322 D HN 0.574 nan 8.370 nan 0.000 0.456 323 Y N 1.874 122.057 120.300 -0.195 0.000 2.069 323 Y HA -0.304 4.244 4.550 -0.004 0.000 0.278 323 Y C 2.242 178.037 175.900 -0.176 0.000 1.175 323 Y CA 2.149 60.062 58.100 -0.312 0.000 1.134 323 Y CB -0.702 37.425 38.460 -0.556 0.000 0.965 323 Y HN -0.044 nan 8.280 nan 0.000 0.498 324 A N 0.454 123.029 122.820 -0.408 0.000 1.902 324 A HA -0.144 4.174 4.320 -0.004 0.000 0.217 324 A C 2.389 180.007 177.584 0.056 0.000 1.181 324 A CA 1.738 53.562 52.037 -0.355 0.000 0.623 324 A CB -1.218 17.661 19.000 -0.203 0.000 0.818 324 A HN 0.595 nan 8.150 nan 0.000 0.443 325 L N -0.590 120.737 121.223 0.173 0.000 2.187 325 L HA -0.184 4.154 4.340 -0.004 0.000 0.213 325 L C 1.406 178.327 176.870 0.085 0.000 1.100 325 L CA 1.327 56.273 54.840 0.176 0.000 0.765 325 L CB -0.378 41.743 42.059 0.104 0.000 0.904 325 L HN 0.326 nan 8.230 nan 0.000 0.437 326 D N -1.022 119.376 120.400 -0.003 0.000 2.354 326 D HA 0.058 4.695 4.640 -0.004 0.000 0.209 326 D C 0.519 176.787 176.300 -0.054 0.000 1.015 326 D CA 0.255 54.240 54.000 -0.024 0.000 0.867 326 D CB 0.438 41.214 40.800 -0.040 0.000 0.933 326 D HN -0.001 nan 8.370 nan 0.000 0.520 327 V N 3.584 123.421 119.914 -0.129 0.000 2.479 327 V HA 0.084 4.202 4.120 -0.004 0.000 0.281 327 V C -1.715 174.390 176.094 0.018 0.000 1.031 327 V CA -1.126 61.083 62.300 -0.152 0.000 1.038 327 V CB 0.703 32.287 31.823 -0.397 0.000 0.981 327 V HN -0.036 nan 8.190 nan 0.000 0.478 331 F N -0.956 119.155 119.950 0.268 0.000 2.817 331 F HA 0.861 5.386 4.527 -0.003 0.000 0.317 331 F C -0.984 174.966 175.800 0.249 0.000 1.168 331 F CA -1.879 56.258 58.000 0.228 0.000 0.911 331 F CB 0.958 40.138 39.000 0.299 0.000 1.337 331 F HN -0.049 nan 8.300 nan 0.000 0.464 332 A N 0.356 123.492 122.820 0.526 0.000 2.449 332 A HA 0.683 5.001 4.320 -0.004 0.000 0.302 332 A C -2.512 175.276 177.584 0.340 0.000 1.048 332 A CA -0.749 51.539 52.037 0.417 0.000 0.708 332 A CB 1.240 20.311 19.000 0.119 0.000 1.274 332 A HN 0.976 nan 8.150 nan 0.000 0.410 333 Y N 2.903 123.289 120.300 0.144 0.000 2.367 333 Y HA 0.651 5.199 4.550 -0.004 0.000 0.342 333 Y C -0.035 175.824 175.900 -0.068 0.000 0.979 333 Y CA -0.111 57.910 58.100 -0.133 0.000 1.161 333 Y CB 0.552 38.869 38.460 -0.238 0.000 1.155 333 Y HN 0.630 nan 8.280 nan 0.000 0.503 334 R N 4.024 124.256 120.500 -0.447 0.000 2.651 334 R HA 0.228 4.566 4.340 -0.004 0.000 0.278 334 R C -0.623 175.438 176.300 -0.399 0.000 1.010 334 R CA -1.173 54.750 56.100 -0.296 0.000 0.896 334 R CB 1.256 31.483 30.300 -0.121 0.000 1.211 334 R HN 0.953 nan 8.270 nan 0.000 0.456 335 N N 0.725 119.254 118.700 -0.285 0.000 2.740 335 N HA -0.256 4.481 4.740 -0.004 0.000 0.248 335 N C 0.585 175.921 175.510 -0.291 0.000 1.062 335 N CA 0.744 53.663 53.050 -0.219 0.000 0.704 335 N CB -0.669 37.728 38.487 -0.150 0.000 0.968 335 N HN 1.056 nan 8.380 nan 0.000 0.547 336 G N -0.516 108.019 108.800 -0.442 0.000 2.168 336 G HA2 -0.394 3.563 3.960 -0.004 0.000 0.263 336 G HA3 -0.394 3.563 3.960 -0.004 0.000 0.263 336 G C 0.011 174.612 174.900 -0.499 0.000 0.977 336 G CA 1.214 46.080 45.100 -0.391 0.000 0.659 336 G HN 0.804 nan 8.290 nan 0.000 0.533 337 K N -1.292 118.690 120.400 -0.697 0.000 2.495 337 K HA 0.651 4.968 4.320 -0.004 0.000 0.268 337 K C -1.185 175.063 176.600 -0.585 0.000 1.008 337 K CA -1.326 54.667 56.287 -0.489 0.000 0.882 337 K CB 1.314 33.702 32.500 -0.187 0.000 1.443 337 K HN 0.034 nan 8.250 nan 0.000 0.447 338 Y N 0.507 120.732 120.300 -0.125 0.000 2.350 338 Y HA 0.280 4.828 4.550 -0.004 0.000 0.340 338 Y C 0.017 175.910 175.900 -0.011 0.000 1.006 338 Y CA -0.721 57.351 58.100 -0.046 0.000 1.166 338 Y CB 1.753 40.127 38.460 -0.143 0.000 1.168 338 Y HN 0.171 nan 8.280 nan 0.000 0.502 339 V N 3.370 123.385 119.914 0.168 0.000 2.481 339 V HA 0.077 4.195 4.120 -0.004 0.000 0.286 339 V C 0.013 176.224 176.094 0.195 0.000 1.042 339 V CA -1.011 61.358 62.300 0.114 0.000 0.928 339 V CB 1.444 33.286 31.823 0.032 0.000 0.986 339 V HN 0.651 nan 8.190 nan 0.000 0.462 340 D N 2.958 123.438 120.400 0.134 0.000 2.346 340 D HA 0.111 4.749 4.640 -0.004 0.000 0.260 340 D C 0.090 176.426 176.300 0.060 0.000 1.252 340 D CA -0.015 54.059 54.000 0.123 0.000 0.895 340 D CB 0.879 41.725 40.800 0.077 0.000 1.097 340 D HN 0.658 nan 8.370 nan 0.000 0.489 341 c N 3.505 122.139 118.600 0.057 0.000 2.742 341 c HA 0.144 4.712 4.570 -0.004 0.000 0.283 341 c C 0.781 174.837 174.090 -0.058 0.000 1.451 341 c CA -0.548 55.769 56.329 -0.020 0.000 1.785 341 c CB -1.416 41.067 42.510 -0.045 0.000 2.664 341 c HN 0.620 nan 8.230 nan 0.000 0.544 342 T N -0.193 114.308 114.554 -0.089 0.000 2.940 342 T HA 0.480 4.828 4.350 -0.004 0.000 0.309 342 T C 0.764 175.411 174.700 -0.088 0.000 1.056 342 T CA 0.880 62.848 62.100 -0.220 0.000 1.137 342 T CB 0.836 69.470 68.868 -0.390 0.000 0.976 342 T HN 1.311 nan 8.240 nan 0.000 0.547 346 F N 1.432 121.287 119.950 -0.159 0.000 2.269 346 F HA 0.114 4.639 4.527 -0.004 0.000 0.301 346 F C 2.613 178.387 175.800 -0.043 0.000 1.082 346 F CA 1.063 58.993 58.000 -0.117 0.000 1.360 346 F CB -0.066 38.777 39.000 -0.262 0.000 1.041 346 F HN 0.559 nan 8.300 nan 0.000 0.512 347 R N -0.163 120.382 120.500 0.074 0.000 2.083 347 R HA -0.221 4.117 4.340 -0.004 0.000 0.237 347 R C 2.175 178.446 176.300 -0.048 0.000 1.137 347 R CA 1.967 58.069 56.100 0.003 0.000 0.951 347 R CB -0.656 29.649 30.300 0.007 0.000 0.851 347 R HN 0.429 nan 8.270 nan 0.000 0.434 348 Q N -0.237 119.537 119.800 -0.044 0.000 2.061 348 Q HA -0.173 4.165 4.340 -0.004 0.000 0.204 348 Q C 1.936 177.906 176.000 -0.050 0.000 0.984 348 Q CA 1.640 57.411 55.803 -0.053 0.000 0.846 348 Q CB -0.232 28.470 28.738 -0.061 0.000 0.902 348 Q HN 0.369 nan 8.270 nan 0.000 0.421 349 F N 0.928 120.683 119.950 -0.326 0.000 2.091 349 F HA -0.302 4.223 4.527 -0.004 0.000 0.299 349 F C 1.990 177.533 175.800 -0.429 0.000 1.103 349 F CA 0.741 58.468 58.000 -0.455 0.000 1.228 349 F CB 0.048 38.535 39.000 -0.855 0.000 0.984 349 F HN 0.076 nan 8.300 nan 0.000 0.477 350 L N -0.015 121.029 121.223 -0.297 0.000 2.079 350 L HA -0.261 4.077 4.340 -0.004 0.000 0.210 350 L C 2.480 179.252 176.870 -0.164 0.000 1.081 350 L CA 1.228 55.891 54.840 -0.294 0.000 0.752 350 L CB -0.668 41.263 42.059 -0.213 0.000 0.896 350 L HN 0.187 nan 8.230 nan 0.000 0.433 351 A N -0.866 121.894 122.820 -0.100 0.000 2.251 351 A HA 0.285 4.603 4.320 -0.004 0.000 0.209 351 A C 1.610 179.167 177.584 -0.046 0.000 1.187 351 A CA 0.645 52.641 52.037 -0.068 0.000 0.823 351 A CB -0.388 18.579 19.000 -0.054 0.000 0.846 351 A HN 0.521 nan 8.150 nan 0.000 0.486 352 G N -0.328 108.460 108.800 -0.020 0.000 2.160 352 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.244 352 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.244 352 G C 0.374 175.264 174.900 -0.016 0.000 1.022 352 G CA 0.645 45.748 45.100 0.004 0.000 0.741 352 G HN 0.534 nan 8.290 nan 0.000 0.508 353 K N -0.449 119.933 120.400 -0.030 0.000 2.646 353 K HA 0.344 4.662 4.320 -0.004 0.000 0.206 353 K C 0.657 177.213 176.600 -0.073 0.000 1.069 353 K CA -0.498 55.761 56.287 -0.046 0.000 1.067 353 K CB 0.681 33.157 32.500 -0.039 0.000 0.807 353 K HN 0.339 nan 8.250 nan 0.000 0.482 354 L N 2.767 123.921 121.223 -0.115 0.000 2.385 354 L HA 0.093 4.431 4.340 -0.004 0.000 0.281 354 L C -1.588 175.194 176.870 -0.147 0.000 1.106 354 L CA -1.638 53.092 54.840 -0.184 0.000 0.856 354 L CB 0.906 42.732 42.059 -0.389 0.000 1.186 354 L HN -0.070 nan 8.230 nan 0.000 0.453 355 P HA -0.189 nan 4.420 nan 0.000 0.217 355 P C 1.600 178.848 177.300 -0.086 0.000 1.148 355 P CA 1.209 64.262 63.100 -0.078 0.000 0.828 355 P CB -0.042 31.625 31.700 -0.055 0.000 0.783 356 c N -2.962 115.569 118.600 -0.114 0.000 2.446 356 c HA 0.109 4.676 4.570 -0.004 0.000 0.279 356 c C 1.277 175.291 174.090 -0.126 0.000 1.366 356 c CA 0.027 56.293 56.329 -0.105 0.000 1.763 356 c CB -1.644 40.805 42.510 -0.103 0.000 1.929 356 c HN 0.075 nan 8.230 nan 0.000 0.509 357 L N 1.670 122.787 121.223 -0.178 0.000 2.511 357 L HA 0.356 4.694 4.340 -0.004 0.000 0.252 357 L C -2.525 174.273 176.870 -0.120 0.000 1.542 357 L CA -1.266 53.478 54.840 -0.159 0.000 0.822 357 L CB 1.041 42.955 42.059 -0.242 0.000 1.050 357 L HN 0.024 nan 8.230 nan 0.000 0.516 358 P HA 0.102 nan 4.420 nan 0.000 0.267 358 P C 0.965 178.242 177.300 -0.038 0.000 1.205 358 P CA 0.975 64.038 63.100 -0.061 0.000 0.765 358 P CB 1.432 33.103 31.700 -0.048 0.000 0.828 359 G N 1.929 110.713 108.800 -0.028 0.000 2.234 359 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.260 359 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.260 359 G C 0.176 175.081 174.900 0.008 0.000 0.987 359 G CA -0.161 44.931 45.100 -0.013 0.000 0.625 359 G HN 0.555 nan 8.290 nan 0.000 0.532 360 E N 0.286 120.505 120.200 0.031 0.000 2.331 360 E HA 0.554 4.902 4.350 -0.004 0.000 0.272 360 E C 0.555 177.271 176.600 0.192 0.000 1.036 360 E CA -0.215 56.245 56.400 0.100 0.000 0.864 360 E CB 1.139 30.916 29.700 0.128 0.000 1.035 360 E HN 0.433 nan 8.360 nan 0.000 0.408 361 L N 4.643 125.912 121.223 0.078 0.000 2.325 361 L HA 0.402 4.740 4.340 -0.004 0.000 0.278 361 L C -1.994 174.684 176.870 -0.320 0.000 1.023 361 L CA -1.999 52.779 54.840 -0.103 0.000 0.811 361 L CB 1.602 43.583 42.059 -0.131 0.000 1.249 361 L HN 0.241 nan 8.230 nan 0.000 0.431 362 P HA 0.180 nan 4.420 nan 0.000 0.277 362 P C -0.659 176.373 177.300 -0.446 0.000 1.240 362 P CA -0.337 62.145 63.100 -1.030 0.000 0.798 362 P CB 1.146 31.975 31.700 -1.451 0.000 0.979 363 T N -1.155 113.253 114.554 -0.244 0.000 2.897 363 T HA 0.270 4.618 4.350 -0.004 0.000 0.278 363 T C 0.975 175.603 174.700 -0.119 0.000 0.981 363 T CA -0.261 61.740 62.100 -0.165 0.000 0.973 363 T CB 0.125 68.981 68.868 -0.020 0.000 1.092 363 T HN 0.191 nan 8.240 nan 0.000 0.543 364 Y N 0.352 120.640 120.300 -0.020 0.000 2.274 364 Y HA -0.061 4.487 4.550 -0.004 0.000 0.290 364 Y C 2.894 178.753 175.900 -0.069 0.000 1.145 364 Y CA 1.293 59.338 58.100 -0.092 0.000 1.203 364 Y CB -0.599 37.822 38.460 -0.064 0.000 0.984 364 Y HN 0.729 nan 8.280 nan 0.000 0.533 365 N N 0.245 119.046 118.700 0.168 0.000 2.166 365 N HA -0.187 4.551 4.740 -0.004 0.000 0.186 365 N C 1.073 176.695 175.510 0.186 0.000 1.019 365 N CA 1.449 54.590 53.050 0.153 0.000 0.856 365 N CB -0.064 38.510 38.487 0.146 0.000 0.993 365 N HN 0.324 nan 8.380 nan 0.000 0.426 366 D N 0.285 120.826 120.400 0.235 0.000 2.123 366 D HA -0.203 4.434 4.640 -0.004 0.000 0.196 366 D C 1.559 178.129 176.300 0.449 0.000 0.992 366 D CA 0.655 54.888 54.000 0.389 0.000 0.833 366 D CB -0.660 40.354 40.800 0.355 0.000 0.954 366 D HN 0.513 nan 8.370 nan 0.000 0.455 367 W N 1.676 122.992 121.300 0.026 0.000 2.379 367 W HA -0.213 4.445 4.660 -0.004 0.000 0.307 367 W C 2.212 178.599 176.519 -0.221 0.000 1.200 367 W CA 1.163 58.308 57.345 -0.333 0.000 1.297 367 W CB 0.154 29.358 29.460 -0.427 0.000 1.140 367 W HN -0.074 nan 8.180 nan 0.000 0.507 368 E N 0.951 121.046 120.200 -0.176 0.000 2.049 368 E HA -0.288 4.060 4.350 -0.004 0.000 0.198 368 E C 1.589 178.156 176.600 -0.054 0.000 1.007 368 E CA 2.535 58.857 56.400 -0.130 0.000 0.809 368 E CB -0.983 28.749 29.700 0.053 0.000 0.749 368 E HN 0.387 nan 8.360 nan 0.000 0.450 369 N N -1.347 117.408 118.700 0.092 0.000 2.104 369 N HA -0.229 4.509 4.740 -0.004 0.000 0.190 369 N C 1.799 177.382 175.510 0.122 0.000 1.024 369 N CA 1.180 54.348 53.050 0.196 0.000 0.853 369 N CB -0.311 38.393 38.487 0.362 0.000 1.008 369 N HN 0.271 nan 8.380 nan 0.000 0.424 370 H N 1.022 120.066 119.070 -0.043 0.000 2.357 370 H HA 0.062 4.616 4.556 -0.004 0.000 0.301 370 H C 1.872 176.965 175.328 -0.391 0.000 1.082 370 H CA 1.213 57.143 56.048 -0.196 0.000 1.342 370 H CB -0.211 29.445 29.762 -0.177 0.000 1.389 370 H HN 0.114 nan 8.280 nan 0.000 0.511 371 L N -0.429 120.456 121.223 -0.564 0.000 2.191 371 L HA -0.135 4.203 4.340 -0.004 0.000 0.212 371 L C 1.878 178.518 176.870 -0.383 0.000 1.103 371 L CA 1.592 56.083 54.840 -0.581 0.000 0.769 371 L CB -0.311 41.395 42.059 -0.587 0.000 0.908 371 L HN 0.339 nan 8.230 nan 0.000 0.438 372 T N -2.072 112.331 114.554 -0.251 0.000 3.113 372 T HA -0.052 4.296 4.350 -0.004 0.000 0.256 372 T C 1.643 176.253 174.700 -0.149 0.000 1.131 372 T CA 1.219 63.262 62.100 -0.095 0.000 1.074 372 T CB -0.201 68.702 68.868 0.057 0.000 0.944 372 T HN 0.484 nan 8.240 nan 0.000 0.516 373 T N -0.583 113.690 114.554 -0.469 0.000 3.105 373 T HA 0.402 4.749 4.350 -0.004 0.000 0.253 373 T C 0.390 174.219 174.700 -1.452 0.000 1.047 373 T CA -0.360 61.243 62.100 -0.827 0.000 0.944 373 T CB -0.458 67.887 68.868 -0.872 0.000 1.016 373 T HN 0.262 nan 8.240 nan 0.000 0.544 374 I N 1.496 121.419 120.570 -1.079 0.000 2.359 374 I HA 0.415 4.583 4.170 -0.004 0.000 0.294 374 I C -0.743 174.988 176.117 -0.642 0.000 0.987 374 I CA -1.193 59.631 61.300 -0.795 0.000 1.225 374 I CB 1.259 38.995 38.000 -0.439 0.000 1.366 374 I HN 0.049 nan 8.210 nan 0.000 0.466 375 F N 5.923 125.874 119.950 0.001 0.000 2.679 375 F HA 0.376 4.901 4.527 -0.003 0.000 0.354 375 F C -2.387 173.302 175.800 -0.185 0.000 1.423 375 F CA -2.429 55.512 58.000 -0.099 0.000 1.141 375 F CB -0.355 38.632 39.000 -0.022 0.000 1.168 375 F HN 0.217 nan 8.300 nan 0.000 0.530 376 P HA 0.178 nan 4.420 nan 0.000 0.282 376 P C 0.952 178.202 177.300 -0.083 0.000 1.287 376 P CA -0.212 62.907 63.100 0.031 0.000 0.792 376 P CB 1.250 33.032 31.700 0.136 0.000 1.163 377 E N -1.012 119.148 120.200 -0.068 0.000 2.153 377 E HA -0.017 4.331 4.350 -0.004 0.000 0.194 377 E C 0.240 176.776 176.600 -0.107 0.000 0.988 377 E CA 1.180 57.519 56.400 -0.101 0.000 0.811 377 E CB -0.187 29.495 29.700 -0.030 0.000 0.746 377 E HN 0.170 nan 8.360 nan 0.000 0.466 378 V N 0.740 120.625 119.914 -0.049 0.000 2.709 378 V HA 0.354 4.472 4.120 -0.004 0.000 0.308 378 V C -0.124 175.930 176.094 -0.066 0.000 1.062 378 V CA -0.875 61.345 62.300 -0.133 0.000 0.901 378 V CB 2.865 34.597 31.823 -0.152 0.000 1.003 378 V HN -0.053 nan 8.190 nan 0.000 0.425 379 R N 2.856 123.233 120.500 -0.205 0.000 2.711 379 R HA 0.772 5.110 4.340 -0.004 0.000 0.284 379 R C -1.914 174.145 176.300 -0.403 0.000 0.968 379 R CA -0.789 55.233 56.100 -0.130 0.000 0.924 379 R CB 1.987 32.250 30.300 -0.062 0.000 1.162 379 R HN 0.578 nan 8.270 nan 0.000 0.465 380 L N 3.375 124.362 121.223 -0.393 0.000 2.333 380 L HA 0.456 4.794 4.340 -0.004 0.000 0.280 380 L C -0.742 175.927 176.870 -0.335 0.000 1.004 380 L CA 0.024 54.531 54.840 -0.556 0.000 0.820 380 L CB 1.483 42.995 42.059 -0.912 0.000 1.247 380 L HN 0.713 nan 8.230 nan 0.000 0.416 381 K N 3.227 123.405 120.400 -0.371 0.000 3.064 381 K HA 0.472 4.790 4.320 -0.004 0.000 0.289 381 K C 0.585 177.049 176.600 -0.226 0.000 0.975 381 K CA -0.667 55.418 56.287 -0.337 0.000 1.380 381 K CB 0.544 32.723 32.500 -0.535 0.000 3.395 381 K HN 0.378 nan 8.250 nan 0.000 1.073 382 R N 0.378 120.663 120.500 -0.359 0.000 2.310 382 R HA 0.083 4.421 4.340 -0.004 0.000 0.202 382 R C -0.178 176.014 176.300 -0.179 0.000 0.933 382 R CA 0.527 56.508 56.100 -0.197 0.000 1.054 382 R CB 0.024 30.144 30.300 -0.300 0.000 0.985 382 R HN 0.365 nan 8.270 nan 0.000 0.489 388 G N 0.720 109.488 108.800 -0.053 0.000 2.712 388 G HA2 0.241 4.199 3.960 -0.004 0.000 0.212 388 G HA3 0.241 4.199 3.960 -0.004 0.000 0.212 388 G C 0.509 175.448 174.900 0.066 0.000 1.142 388 G CA 0.658 45.767 45.100 0.015 0.000 0.789 388 G HN 0.244 nan 8.290 nan 0.000 0.535 389 A N 0.630 123.469 122.820 0.033 0.000 2.301 389 A HA 0.567 4.884 4.320 -0.004 0.000 0.312 389 A C -0.808 176.826 177.584 0.082 0.000 1.182 389 A CA -0.585 51.464 52.037 0.020 0.000 0.826 389 A CB 0.743 19.581 19.000 -0.270 0.000 1.134 389 A HN 0.121 nan 8.150 nan 0.000 0.501 390 D N 1.434 121.932 120.400 0.164 0.000 2.399 390 D HA 0.402 5.039 4.640 -0.004 0.000 0.241 390 D C 1.051 177.467 176.300 0.194 0.000 1.133 390 D CA 1.000 55.116 54.000 0.194 0.000 0.890 390 D CB 0.786 41.711 40.800 0.209 0.000 1.201 390 D HN 0.701 nan 8.370 nan 0.000 0.432 391 G N -0.046 108.872 108.800 0.197 0.000 2.630 391 G HA2 0.480 4.438 3.960 -0.004 0.000 0.236 391 G HA3 0.480 4.438 3.960 -0.004 0.000 0.236 391 G C 0.257 175.301 174.900 0.240 0.000 1.248 391 G CA 0.072 45.302 45.100 0.217 0.000 0.844 391 G HN 0.555 nan 8.290 nan 0.000 0.588 392 G N 0.667 109.620 108.800 0.255 0.000 2.559 392 G HA2 0.695 4.653 3.960 -0.004 0.000 0.291 392 G HA3 0.695 4.653 3.960 -0.004 0.000 0.291 392 G C -3.118 171.899 174.900 0.195 0.000 1.424 392 G CA -0.790 44.431 45.100 0.201 0.000 0.786 392 G HN 0.610 nan 8.290 nan 0.000 0.485 393 P HA 0.027 nan 4.420 nan 0.000 0.271 393 P C 1.087 178.524 177.300 0.229 0.000 1.244 393 P CA -0.340 62.792 63.100 0.055 0.000 0.793 393 P CB 0.621 32.307 31.700 -0.024 0.000 0.984 394 W N 2.359 123.808 121.300 0.247 0.000 2.342 394 W HA -0.130 4.528 4.660 -0.004 0.000 0.297 394 W C 1.309 177.931 176.519 0.170 0.000 1.213 394 W CA 0.734 58.219 57.345 0.232 0.000 1.251 394 W CB -1.353 28.244 29.460 0.229 0.000 1.136 394 W HN 0.271 nan 8.180 nan 0.000 0.526 395 R N 0.463 120.545 120.500 -0.696 0.000 2.148 395 R HA -0.028 4.310 4.340 -0.004 0.000 0.227 395 R C 2.537 178.760 176.300 -0.128 0.000 1.103 395 R CA 1.204 56.902 56.100 -0.670 0.000 0.983 395 R CB -0.347 29.443 30.300 -0.851 0.000 0.874 395 R HN 0.180 nan 8.270 nan 0.000 0.451 396 R N 0.454 120.943 120.500 -0.019 0.000 2.161 396 R HA 0.063 4.400 4.340 -0.004 0.000 0.213 396 R C 2.120 178.577 176.300 0.262 0.000 1.055 396 R CA 0.524 56.736 56.100 0.186 0.000 0.996 396 R CB -0.009 30.410 30.300 0.198 0.000 0.901 396 R HN 0.194 nan 8.270 nan 0.000 0.456 397 L N -0.451 120.881 121.223 0.181 0.000 2.131 397 L HA -0.229 4.109 4.340 -0.004 0.000 0.210 397 L C 2.213 179.139 176.870 0.095 0.000 1.092 397 L CA 0.944 55.854 54.840 0.117 0.000 0.759 397 L CB -0.348 41.739 42.059 0.046 0.000 0.903 397 L HN 0.290 nan 8.230 nan 0.000 0.435 398 c N -0.707 117.974 118.600 0.135 0.000 2.485 398 c HA 0.131 4.698 4.570 -0.004 0.000 0.277 398 c C 3.039 177.166 174.090 0.061 0.000 1.376 398 c CA 0.309 56.669 56.329 0.052 0.000 1.759 398 c CB -0.746 41.878 42.510 0.191 0.000 1.970 398 c HN 0.569 nan 8.230 nan 0.000 0.509 399 A N 0.559 123.497 122.820 0.197 0.000 1.929 399 A HA -0.042 4.275 4.320 -0.004 0.000 0.216 399 A C 2.180 179.943 177.584 0.299 0.000 1.176 399 A CA 1.026 53.230 52.037 0.278 0.000 0.628 399 A CB -0.600 18.575 19.000 0.291 0.000 0.816 399 A HN 0.491 nan 8.150 nan 0.000 0.444 400 L N 0.703 122.024 121.223 0.163 0.000 1.994 400 L HA -0.074 4.264 4.340 -0.004 0.000 0.208 400 L C -0.637 176.272 176.870 0.065 0.000 1.071 400 L CA 2.735 57.472 54.840 -0.172 0.000 0.745 400 L CB -1.784 39.964 42.059 -0.518 0.000 0.892 400 L HN 0.227 nan 8.230 nan 0.000 0.431 401 P HA -0.136 nan 4.420 nan 0.000 0.218 401 P C 1.513 178.847 177.300 0.055 0.000 1.149 401 P CA 1.915 65.048 63.100 0.055 0.000 0.817 401 P CB -0.097 31.579 31.700 -0.040 0.000 0.785 402 A N -0.359 122.491 122.820 0.049 0.000 1.902 402 A HA -0.195 4.122 4.320 -0.004 0.000 0.217 402 A C 2.156 179.801 177.584 0.102 0.000 1.181 402 A CA 1.363 53.445 52.037 0.076 0.000 0.623 402 A CB -1.850 17.238 19.000 0.147 0.000 0.818 402 A HN 0.124 nan 8.150 nan 0.000 0.443 403 F N -0.817 119.100 119.950 -0.054 0.000 2.069 403 F HA -0.214 4.311 4.527 -0.004 0.000 0.298 403 F C 2.004 177.637 175.800 -0.279 0.000 1.113 403 F CA 1.974 59.851 58.000 -0.205 0.000 1.214 403 F CB -0.511 38.295 39.000 -0.324 0.000 0.978 403 F HN 0.409 nan 8.300 nan 0.000 0.474 404 W N -0.734 120.578 121.300 0.020 0.000 2.476 404 W HA -0.033 4.625 4.660 -0.004 0.000 0.281 404 W C 2.335 178.712 176.519 -0.237 0.000 1.230 404 W CA 0.911 58.167 57.345 -0.148 0.000 1.287 404 W CB -0.736 28.668 29.460 -0.093 0.000 1.108 404 W HN -0.244 nan 8.180 nan 0.000 0.567 405 V N 0.722 120.620 119.914 -0.027 0.000 2.295 405 V HA -0.240 3.878 4.120 -0.004 0.000 0.246 405 V C 2.414 178.511 176.094 0.004 0.000 1.049 405 V CA 2.164 64.379 62.300 -0.142 0.000 1.024 405 V CB -1.528 30.248 31.823 -0.077 0.000 0.648 405 V HN 0.370 nan 8.190 nan 0.000 0.447 406 G N -0.550 108.241 108.800 -0.015 0.000 2.442 406 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.219 406 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.219 406 G C 1.566 176.440 174.900 -0.043 0.000 1.141 406 G CA 0.975 46.065 45.100 -0.017 0.000 0.763 406 G HN 0.479 nan 8.290 nan 0.000 0.554 407 L N -0.695 120.456 121.223 -0.121 0.000 2.162 407 L HA 0.247 4.585 4.340 -0.004 0.000 0.205 407 L C 2.555 179.445 176.870 0.034 0.000 1.086 407 L CA 0.406 55.184 54.840 -0.103 0.000 0.778 407 L CB -0.097 41.813 42.059 -0.248 0.000 0.928 407 L HN 0.159 nan 8.230 nan 0.000 0.446 408 L N -2.511 118.762 121.223 0.084 0.000 2.515 408 L HA 0.018 4.355 4.340 -0.004 0.000 0.223 408 L C 1.494 178.549 176.870 0.308 0.000 1.079 408 L CA 0.073 54.991 54.840 0.131 0.000 0.857 408 L CB 0.061 42.152 42.059 0.053 0.000 1.050 408 L HN 0.170 nan 8.230 nan 0.000 0.476 409 Y N -0.271 120.100 120.300 0.119 0.000 2.457 409 Y HA 0.204 4.752 4.550 -0.004 0.000 0.263 409 Y C 0.552 176.611 175.900 0.265 0.000 1.164 409 Y CA -0.701 57.566 58.100 0.278 0.000 1.274 409 Y CB 0.050 38.679 38.460 0.282 0.000 1.097 409 Y HN 0.022 nan 8.280 nan 0.000 0.523 410 D N 0.163 120.738 120.400 0.291 0.000 2.344 410 D HA 0.070 4.708 4.640 -0.004 0.000 0.239 410 D C 0.660 177.048 176.300 0.146 0.000 1.064 410 D CA 0.054 54.160 54.000 0.177 0.000 0.829 410 D CB 1.950 42.818 40.800 0.112 0.000 1.129 410 D HN -0.004 nan 8.370 nan 0.000 0.506 411 E N 2.425 122.700 120.200 0.126 0.000 2.150 411 E HA -0.133 4.215 4.350 -0.004 0.000 0.193 411 E C 0.905 177.546 176.600 0.067 0.000 0.985 411 E CA 1.312 57.776 56.400 0.106 0.000 0.814 411 E CB 0.255 30.007 29.700 0.087 0.000 0.752 411 E HN 0.485 nan 8.360 nan 0.000 0.466 412 D N -0.793 119.637 120.400 0.050 0.000 2.149 412 D HA -0.083 4.554 4.640 -0.004 0.000 0.201 412 D C 1.922 178.239 176.300 0.028 0.000 0.972 412 D CA 0.855 54.875 54.000 0.033 0.000 0.835 412 D CB 0.104 40.918 40.800 0.024 0.000 0.966 412 D HN 0.106 nan 8.370 nan 0.000 0.476 413 V N 1.532 121.466 119.914 0.034 0.000 2.358 413 V HA -0.199 3.918 4.120 -0.004 0.000 0.246 413 V C 2.492 178.596 176.094 0.016 0.000 1.047 413 V CA 0.901 63.212 62.300 0.018 0.000 1.035 413 V CB -0.424 31.407 31.823 0.014 0.000 0.658 413 V HN 0.123 nan 8.190 nan 0.000 0.452 414 L N 0.393 121.641 121.223 0.042 0.000 2.012 414 L HA -0.220 4.118 4.340 -0.004 0.000 0.210 414 L C 2.450 179.332 176.870 0.022 0.000 1.073 414 L CA 2.404 57.270 54.840 0.042 0.000 0.748 414 L CB -0.923 41.182 42.059 0.077 0.000 0.891 414 L HN 0.385 nan 8.230 nan 0.000 0.431 415 Q N -0.534 119.281 119.800 0.025 0.000 2.050 415 Q HA -0.162 4.175 4.340 -0.004 0.000 0.202 415 Q C 2.242 178.241 176.000 -0.001 0.000 0.980 415 Q CA 2.320 58.131 55.803 0.013 0.000 0.840 415 Q CB -0.470 28.279 28.738 0.018 0.000 0.898 415 Q HN 0.609 nan 8.270 nan 0.000 0.424 416 S N -0.817 114.883 115.700 -0.000 0.000 2.383 416 S HA -0.129 4.339 4.470 -0.004 0.000 0.229 416 S C 1.901 176.485 174.600 -0.026 0.000 1.030 416 S CA 1.227 59.422 58.200 -0.008 0.000 1.002 416 S CB -0.376 62.822 63.200 -0.002 0.000 0.829 416 S HN 0.264 nan 8.310 nan 0.000 0.467 417 V N 1.924 121.818 119.914 -0.034 0.000 2.358 417 V HA -0.110 4.007 4.120 -0.004 0.000 0.246 417 V C 2.111 178.144 176.094 -0.102 0.000 1.047 417 V CA 1.400 63.660 62.300 -0.066 0.000 1.035 417 V CB -0.636 31.158 31.823 -0.048 0.000 0.658 417 V HN 0.428 nan 8.190 nan 0.000 0.452 418 L N -0.367 120.818 121.223 -0.064 0.000 2.093 418 L HA -0.156 4.182 4.340 -0.004 0.000 0.208 418 L C 2.327 179.150 176.870 -0.078 0.000 1.085 418 L CA 1.328 56.128 54.840 -0.067 0.000 0.755 418 L CB -0.704 41.339 42.059 -0.026 0.000 0.904 418 L HN 0.333 nan 8.230 nan 0.000 0.435 419 D N 0.168 120.537 120.400 -0.052 0.000 2.097 419 D HA -0.193 4.445 4.640 -0.004 0.000 0.195 419 D C 2.084 178.350 176.300 -0.056 0.000 0.989 419 D CA 1.136 55.115 54.000 -0.036 0.000 0.827 419 D CB -0.202 40.591 40.800 -0.012 0.000 0.966 419 D HN 0.146 nan 8.370 nan 0.000 0.456 420 L N 0.635 121.811 121.223 -0.079 0.000 2.131 420 L HA -0.116 4.222 4.340 -0.004 0.000 0.210 420 L C 2.028 178.745 176.870 -0.255 0.000 1.092 420 L CA 1.888 56.684 54.840 -0.073 0.000 0.759 420 L CB -0.589 41.441 42.059 -0.048 0.000 0.903 420 L HN 0.123 nan 8.230 nan 0.000 0.435 421 T N -4.398 109.848 114.554 -0.514 0.000 3.086 421 T HA 0.303 4.650 4.350 -0.004 0.000 0.250 421 T C 1.812 176.175 174.700 -0.562 0.000 1.074 421 T CA 0.304 61.727 62.100 -1.128 0.000 0.988 421 T CB -0.227 68.018 68.868 -1.038 0.000 0.988 421 T HN 0.279 nan 8.240 nan 0.000 0.530 422 A N 3.478 126.166 122.820 -0.220 0.000 1.903 422 A HA -0.207 4.110 4.320 -0.004 0.000 0.219 422 A C 1.989 179.586 177.584 0.022 0.000 1.191 422 A CA 2.091 54.094 52.037 -0.056 0.000 0.638 422 A CB -0.854 18.138 19.000 -0.013 0.000 0.823 422 A HN 0.726 nan 8.150 nan 0.000 0.451 423 D N -2.537 117.921 120.400 0.096 0.000 2.342 423 D HA 0.041 4.679 4.640 -0.004 0.000 0.221 423 D C -0.317 176.175 176.300 0.320 0.000 1.101 423 D CA -0.564 53.538 54.000 0.171 0.000 0.837 423 D CB -0.488 40.400 40.800 0.146 0.000 0.938 423 D HN 0.409 nan 8.370 nan 0.000 0.508 424 W N 2.556 123.874 121.300 0.031 0.000 2.251 424 W HA 0.287 4.945 4.660 -0.004 0.000 0.327 424 W C 1.052 177.535 176.519 -0.061 0.000 1.361 424 W CA -1.067 56.300 57.345 0.036 0.000 1.234 424 W CB 0.081 29.552 29.460 0.019 0.000 1.212 424 W HN -0.138 nan 8.180 nan 0.000 0.557 425 T N 1.089 115.734 114.554 0.152 0.000 2.899 425 T HA 0.249 4.597 4.350 -0.004 0.000 0.284 425 T C -1.647 173.033 174.700 -0.034 0.000 1.004 425 T CA -1.672 60.448 62.100 0.032 0.000 1.043 425 T CB 1.700 70.579 68.868 0.019 0.000 1.013 425 T HN 0.078 nan 8.240 nan 0.000 0.518 426 P HA -0.113 nan 4.420 nan 0.000 0.216 426 P C 1.611 178.879 177.300 -0.054 0.000 1.150 426 P CA 1.650 64.687 63.100 -0.105 0.000 0.843 426 P CB -0.287 31.375 31.700 -0.065 0.000 0.787 427 A N -0.386 122.419 122.820 -0.026 0.000 1.930 427 A HA -0.210 4.107 4.320 -0.004 0.000 0.217 427 A C 2.187 179.765 177.584 -0.010 0.000 1.175 427 A CA 1.565 53.594 52.037 -0.012 0.000 0.627 427 A CB -1.115 17.882 19.000 -0.006 0.000 0.815 427 A HN 0.166 nan 8.150 nan 0.000 0.443 428 E N -0.482 119.716 120.200 -0.003 0.000 2.051 428 E HA -0.168 4.179 4.350 -0.004 0.000 0.192 428 E C 2.368 178.935 176.600 -0.055 0.000 0.991 428 E CA 1.055 57.461 56.400 0.009 0.000 0.799 428 E CB -0.137 29.603 29.700 0.067 0.000 0.748 428 E HN 0.515 nan 8.360 nan 0.000 0.449 429 R N 0.837 121.311 120.500 -0.042 0.000 2.081 429 R HA -0.085 4.253 4.340 -0.004 0.000 0.235 429 R C 1.423 177.703 176.300 -0.032 0.000 1.131 429 R CA 0.673 56.752 56.100 -0.035 0.000 0.960 429 R CB -0.204 30.062 30.300 -0.056 0.000 0.856 429 R HN 0.067 nan 8.270 nan 0.000 0.436 433 R N 1.745 122.248 120.500 0.006 0.000 2.105 433 R HA -0.080 4.257 4.340 -0.004 0.000 0.239 433 R C 1.185 177.530 176.300 0.074 0.000 1.135 433 R CA 2.399 58.528 56.100 0.047 0.000 0.967 433 R CB -0.294 30.036 30.300 0.051 0.000 0.861 433 R HN 0.541 nan 8.270 nan 0.000 0.442 434 N N -0.345 118.397 118.700 0.070 0.000 2.376 434 N HA -0.056 4.681 4.740 -0.004 0.000 0.177 434 N C 1.637 177.216 175.510 0.115 0.000 1.024 434 N CA 0.589 53.703 53.050 0.108 0.000 0.893 434 N CB 0.169 38.711 38.487 0.092 0.000 0.980 434 N HN 0.158 nan 8.380 nan 0.000 0.439 435 K N 0.532 120.969 120.400 0.062 0.000 2.166 435 K HA 0.097 4.414 4.320 -0.004 0.000 0.201 435 K C 1.845 178.466 176.600 0.035 0.000 1.052 435 K CA 0.206 56.515 56.287 0.036 0.000 0.969 435 K CB 0.193 32.695 32.500 0.003 0.000 0.761 435 K HN -0.083 nan 8.250 nan 0.000 0.459 436 V N 2.022 121.957 119.914 0.035 0.000 2.324 436 V HA -0.205 3.913 4.120 -0.004 0.000 0.250 436 V C -1.219 174.917 176.094 0.069 0.000 1.060 436 V CA 1.916 64.235 62.300 0.032 0.000 1.042 436 V CB -1.036 30.805 31.823 0.031 0.000 0.650 436 V HN 0.229 nan 8.190 nan 0.000 0.450 437 P HA -0.127 nan 4.420 nan 0.000 0.218 437 P C 1.657 179.101 177.300 0.241 0.000 1.146 437 P CA 1.397 64.629 63.100 0.220 0.000 0.813 437 P CB -0.018 31.871 31.700 0.314 0.000 0.778 438 V N -1.139 118.828 119.914 0.089 0.000 2.436 438 V HA -0.078 4.040 4.120 -0.004 0.000 0.240 438 V C 2.232 178.265 176.094 -0.102 0.000 1.040 438 V CA 2.332 64.554 62.300 -0.130 0.000 1.052 438 V CB -1.566 30.097 31.823 -0.266 0.000 0.707 438 V HN 0.206 nan 8.190 nan 0.000 0.469 439 T N -3.014 111.501 114.554 -0.065 0.000 3.022 439 T HA 0.435 4.783 4.350 -0.004 0.000 0.250 439 T C 1.388 176.055 174.700 -0.055 0.000 1.060 439 T CA 0.800 62.858 62.100 -0.069 0.000 1.013 439 T CB 0.585 69.413 68.868 -0.067 0.000 0.982 439 T HN 0.863 nan 8.240 nan 0.000 0.508 440 G N 2.578 111.357 108.800 -0.035 0.000 2.622 440 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.307 440 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.307 440 G C 0.657 175.527 174.900 -0.049 0.000 1.226 440 G CA 0.372 45.451 45.100 -0.035 0.000 0.997 440 G HN 0.503 nan 8.290 nan 0.000 0.551 441 L N 0.558 121.744 121.223 -0.062 0.000 2.465 441 L HA 0.129 4.467 4.340 -0.004 0.000 0.224 441 L C 2.411 179.224 176.870 -0.095 0.000 1.145 441 L CA 1.282 56.077 54.840 -0.075 0.000 0.834 441 L CB -0.254 41.761 42.059 -0.075 0.000 0.944 441 L HN 0.411 nan 8.230 nan 0.000 0.451 442 K N -0.438 119.912 120.400 -0.084 0.000 2.476 442 K HA 0.085 4.402 4.320 -0.004 0.000 0.196 442 K C 0.240 176.795 176.600 -0.074 0.000 1.025 442 K CA -0.097 56.138 56.287 -0.086 0.000 1.138 442 K CB 0.102 32.559 32.500 -0.072 0.000 0.860 442 K HN 0.103 nan 8.250 nan 0.000 0.515 443 T N 3.944 118.457 114.554 -0.068 0.000 2.829 443 T HA 0.070 4.418 4.350 -0.004 0.000 0.293 443 T C -2.469 172.210 174.700 -0.035 0.000 0.970 443 T CA -1.096 60.974 62.100 -0.051 0.000 1.168 443 T CB 0.560 69.397 68.868 -0.051 0.000 0.911 443 T HN -0.029 nan 8.240 nan 0.000 0.535 444 P HA 0.246 nan 4.420 nan 0.000 0.267 444 P C -0.941 176.408 177.300 0.081 0.000 1.205 444 P CA -0.254 62.848 63.100 0.004 0.000 0.765 444 P CB 0.216 31.908 31.700 -0.013 0.000 0.828 445 F N 4.696 124.573 119.950 -0.120 0.000 2.617 445 F HA 0.397 4.922 4.527 -0.004 0.000 0.325 445 F C 0.905 176.636 175.800 -0.115 0.000 1.179 445 F CA -0.579 57.326 58.000 -0.158 0.000 0.965 445 F CB 0.941 39.809 39.000 -0.220 0.000 1.232 445 F HN 0.379 nan 8.300 nan 0.000 0.461 446 R N 1.983 122.117 120.500 -0.609 0.000 3.812 446 R HA -0.287 4.051 4.340 -0.004 0.000 0.448 446 R C -0.067 176.099 176.300 -0.222 0.000 0.241 446 R CA 2.122 57.924 56.100 -0.497 0.000 1.418 446 R CB -0.987 28.892 30.300 -0.702 0.000 0.951 446 R HN 0.667 nan 8.270 nan 0.000 0.584 447 D N 1.060 121.368 120.400 -0.154 0.000 2.388 447 D HA 0.268 4.905 4.640 -0.004 0.000 0.221 447 D C 0.547 176.860 176.300 0.021 0.000 1.133 447 D CA 0.991 54.956 54.000 -0.059 0.000 0.831 447 D CB 1.008 41.776 40.800 -0.053 0.000 0.962 447 D HN 0.460 nan 8.370 nan 0.000 0.502 448 G N -0.251 108.588 108.800 0.066 0.000 2.933 448 G HA2 0.578 4.535 3.960 -0.004 0.000 0.203 448 G HA3 0.578 4.535 3.960 -0.004 0.000 0.203 448 G C -1.203 173.735 174.900 0.064 0.000 1.170 448 G CA -0.477 44.750 45.100 0.211 0.000 0.880 448 G HN 0.038 nan 8.290 nan 0.000 0.573 449 L N 0.301 121.425 121.223 -0.165 0.000 2.319 449 L HA 0.427 4.765 4.340 -0.004 0.000 0.267 449 L C 1.204 177.945 176.870 -0.215 0.000 1.011 449 L CA -0.815 53.850 54.840 -0.293 0.000 0.818 449 L CB 2.229 43.970 42.059 -0.530 0.000 1.316 449 L HN 0.452 nan 8.230 nan 0.000 0.432 450 L N 1.666 122.822 121.223 -0.110 0.000 2.187 450 L HA -0.178 4.160 4.340 -0.004 0.000 0.213 450 L C 2.433 179.256 176.870 -0.078 0.000 1.100 450 L CA 1.788 56.580 54.840 -0.079 0.000 0.765 450 L CB -0.709 41.288 42.059 -0.105 0.000 0.904 450 L HN 0.700 nan 8.230 nan 0.000 0.437 451 K N -1.148 119.152 120.400 -0.166 0.000 2.089 451 K HA -0.267 4.051 4.320 -0.004 0.000 0.210 451 K C 1.965 178.566 176.600 0.002 0.000 1.048 451 K CA 2.264 58.481 56.287 -0.116 0.000 0.926 451 K CB -0.300 32.096 32.500 -0.173 0.000 0.714 451 K HN 0.622 nan 8.250 nan 0.000 0.448 452 H N -0.989 118.118 119.070 0.062 0.000 2.389 452 H HA -0.069 4.485 4.556 -0.004 0.000 0.299 452 H C 2.064 177.454 175.328 0.104 0.000 1.081 452 H CA 1.040 57.132 56.048 0.074 0.000 1.345 452 H CB 0.192 30.000 29.762 0.076 0.000 1.393 452 H HN -0.007 nan 8.280 nan 0.000 0.520 453 V N 1.042 121.097 119.914 0.235 0.000 2.358 453 V HA -0.222 3.895 4.120 -0.004 0.000 0.246 453 V C 2.669 178.866 176.094 0.172 0.000 1.047 453 V CA 1.488 63.928 62.300 0.234 0.000 1.035 453 V CB -0.818 31.177 31.823 0.286 0.000 0.658 453 V HN 0.541 nan 8.190 nan 0.000 0.452 454 A N -0.113 122.783 122.820 0.127 0.000 1.933 454 A HA -0.254 4.063 4.320 -0.004 0.000 0.218 454 A C 2.145 179.789 177.584 0.101 0.000 1.175 454 A CA 1.917 54.019 52.037 0.109 0.000 0.628 454 A CB -0.479 18.556 19.000 0.058 0.000 0.814 454 A HN 0.626 nan 8.150 nan 0.000 0.444 455 E N 0.014 120.273 120.200 0.099 0.000 2.070 455 E HA -0.227 4.121 4.350 -0.004 0.000 0.197 455 E C 1.538 178.185 176.600 0.079 0.000 1.004 455 E CA 1.450 57.902 56.400 0.086 0.000 0.805 455 E CB -0.230 29.530 29.700 0.100 0.000 0.744 455 E HN 0.554 nan 8.360 nan 0.000 0.451 456 D N 0.039 120.494 120.400 0.093 0.000 2.117 456 D HA -0.113 4.524 4.640 -0.004 0.000 0.198 456 D C 2.078 178.409 176.300 0.051 0.000 0.982 456 D CA 0.761 54.805 54.000 0.073 0.000 0.828 456 D CB -0.231 40.623 40.800 0.091 0.000 0.967 456 D HN 0.032 nan 8.370 nan 0.000 0.464 457 V N 1.050 121.002 119.914 0.064 0.000 2.358 457 V HA -0.183 3.935 4.120 -0.004 0.000 0.246 457 V C 2.404 178.494 176.094 -0.007 0.000 1.047 457 V CA 0.892 63.203 62.300 0.020 0.000 1.035 457 V CB -0.368 31.494 31.823 0.064 0.000 0.658 457 V HN 0.130 nan 8.190 nan 0.000 0.452 458 L N 0.437 121.702 121.223 0.070 0.000 2.046 458 L HA -0.140 4.197 4.340 -0.004 0.000 0.208 458 L C 2.392 179.279 176.870 0.027 0.000 1.077 458 L CA 2.014 56.901 54.840 0.079 0.000 0.747 458 L CB -0.868 41.248 42.059 0.097 0.000 0.896 458 L HN 0.219 nan 8.230 nan 0.000 0.432 459 K N -0.642 119.772 120.400 0.024 0.000 2.097 459 K HA -0.163 4.155 4.320 -0.004 0.000 0.206 459 K C 2.112 178.711 176.600 -0.001 0.000 1.049 459 K CA 1.615 57.912 56.287 0.015 0.000 0.933 459 K CB -0.180 32.333 32.500 0.021 0.000 0.717 459 K HN 0.402 nan 8.250 nan 0.000 0.442 460 L N 0.294 121.507 121.223 -0.017 0.000 2.056 460 L HA -0.132 4.206 4.340 -0.004 0.000 0.207 460 L C 2.606 179.440 176.870 -0.060 0.000 1.078 460 L CA 1.111 55.931 54.840 -0.034 0.000 0.749 460 L CB -0.458 41.574 42.059 -0.045 0.000 0.901 460 L HN 0.217 nan 8.230 nan 0.000 0.433 461 A N 0.165 122.918 122.820 -0.112 0.000 1.902 461 A HA -0.217 4.101 4.320 -0.004 0.000 0.217 461 A C 2.306 179.863 177.584 -0.045 0.000 1.181 461 A CA 1.629 53.576 52.037 -0.151 0.000 0.623 461 A CB -0.313 18.504 19.000 -0.304 0.000 0.818 461 A HN 0.311 nan 8.150 nan 0.000 0.443 462 K N -0.294 120.101 120.400 -0.009 0.000 2.057 462 K HA -0.141 4.177 4.320 -0.004 0.000 0.207 462 K C 1.535 178.148 176.600 0.021 0.000 1.049 462 K CA 1.381 57.681 56.287 0.021 0.000 0.931 462 K CB -0.253 32.263 32.500 0.026 0.000 0.714 462 K HN 0.402 nan 8.250 nan 0.000 0.440 463 D N 0.320 120.726 120.400 0.010 0.000 2.116 463 D HA -0.146 4.491 4.640 -0.004 0.000 0.193 463 D C 2.006 178.319 176.300 0.021 0.000 0.998 463 D CA 1.570 55.578 54.000 0.014 0.000 0.836 463 D CB -0.574 40.231 40.800 0.008 0.000 0.951 463 D HN 0.370 nan 8.370 nan 0.000 0.449 464 G N 0.685 109.497 108.800 0.020 0.000 2.418 464 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.217 464 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.217 464 G C 1.825 176.763 174.900 0.063 0.000 1.158 464 G CA 0.311 45.437 45.100 0.042 0.000 0.771 464 G HN 0.251 nan 8.290 nan 0.000 0.545 465 L N 0.145 121.406 121.223 0.063 0.000 2.109 465 L HA -0.012 4.326 4.340 -0.004 0.000 0.207 465 L C 2.936 179.852 176.870 0.077 0.000 1.086 465 L CA 0.885 55.780 54.840 0.092 0.000 0.760 465 L CB -0.384 41.739 42.059 0.106 0.000 0.910 465 L HN 0.220 nan 8.230 nan 0.000 0.437 466 E N 0.487 120.719 120.200 0.054 0.000 2.058 466 E HA -0.223 4.124 4.350 -0.004 0.000 0.194 466 E C 2.243 178.853 176.600 0.017 0.000 0.997 466 E CA 1.161 57.585 56.400 0.039 0.000 0.801 466 E CB -0.201 29.516 29.700 0.028 0.000 0.746 466 E HN 0.486 nan 8.360 nan 0.000 0.450 467 R N 0.537 121.045 120.500 0.013 0.000 2.189 467 R HA -0.019 4.319 4.340 -0.004 0.000 0.223 467 R C 2.361 178.636 176.300 -0.043 0.000 1.092 467 R CA 0.459 56.554 56.100 -0.009 0.000 0.989 467 R CB -0.141 30.162 30.300 0.005 0.000 0.876 467 R HN 0.069 nan 8.270 nan 0.000 0.457 468 R N -0.365 120.116 120.500 -0.031 0.000 2.152 468 R HA -0.078 4.259 4.340 -0.004 0.000 0.232 468 R C 1.242 177.330 176.300 -0.354 0.000 1.117 468 R CA 1.062 57.090 56.100 -0.121 0.000 0.981 468 R CB -0.027 30.295 30.300 0.037 0.000 0.870 468 R HN 0.448 nan 8.270 nan 0.000 0.451 469 G N -0.858 107.825 108.800 -0.195 0.000 2.143 469 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.249 469 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.249 469 G C 0.154 174.978 174.900 -0.127 0.000 0.981 469 G CA 0.305 45.294 45.100 -0.184 0.000 0.665 469 G HN 0.377 nan 8.290 nan 0.000 0.528 470 Y N 0.499 120.872 120.300 0.123 0.000 2.485 470 Y HA 0.336 4.884 4.550 -0.004 0.000 0.260 470 Y C 1.506 177.577 175.900 0.285 0.000 1.173 470 Y CA -0.274 57.937 58.100 0.186 0.000 1.252 470 Y CB 0.425 39.004 38.460 0.198 0.000 1.123 470 Y HN 0.313 nan 8.280 nan 0.000 0.524 471 K N 0.043 120.631 120.400 0.314 0.000 3.125 471 K HA -0.263 4.055 4.320 -0.004 0.000 0.268 471 K C -0.061 176.742 176.600 0.339 0.000 1.078 471 K CA 0.909 57.362 56.287 0.276 0.000 0.775 471 K CB -2.016 30.625 32.500 0.234 0.000 1.253 471 K HN 0.573 nan 8.250 nan 0.000 0.486 472 E N 0.216 120.567 120.200 0.251 0.000 2.472 472 E HA 0.028 4.376 4.350 -0.004 0.000 0.196 472 E C 1.566 178.287 176.600 0.202 0.000 1.033 472 E CA 0.281 56.803 56.400 0.203 0.000 0.886 472 E CB 0.408 30.227 29.700 0.197 0.000 0.944 472 E HN 0.223 nan 8.360 nan 0.000 0.492 473 V N 0.837 120.827 119.914 0.127 0.000 2.594 473 V HA -0.153 3.965 4.120 -0.004 0.000 0.253 473 V C 1.980 178.105 176.094 0.051 0.000 1.069 473 V CA 2.140 64.497 62.300 0.095 0.000 1.082 473 V CB -0.433 31.430 31.823 0.067 0.000 0.680 473 V HN 0.416 nan 8.190 nan 0.000 0.469 474 G N -1.055 107.724 108.800 -0.034 0.000 2.470 474 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.220 474 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.220 474 G C 1.239 176.046 174.900 -0.155 0.000 1.121 474 G CA 0.685 45.712 45.100 -0.123 0.000 0.766 474 G HN 0.555 nan 8.290 nan 0.000 0.553 475 F N 0.291 120.272 119.950 0.050 0.000 2.546 475 F HA 0.176 4.701 4.527 -0.004 0.000 0.298 475 F C 2.138 177.963 175.800 0.040 0.000 1.120 475 F CA 0.422 58.449 58.000 0.044 0.000 1.456 475 F CB 0.028 39.053 39.000 0.043 0.000 1.088 475 F HN 0.077 nan 8.300 nan 0.000 0.572 476 L N -0.615 120.712 121.223 0.173 0.000 2.607 476 L HA 0.043 4.381 4.340 -0.004 0.000 0.228 476 L C 1.583 178.476 176.870 0.039 0.000 1.123 476 L CA -0.041 54.870 54.840 0.118 0.000 0.890 476 L CB -0.411 41.721 42.059 0.122 0.000 1.103 476 L HN 0.016 nan 8.230 nan 0.000 0.468 477 N N 1.321 120.027 118.700 0.009 0.000 2.223 477 N HA -0.159 4.578 4.740 -0.004 0.000 0.185 477 N C 1.907 177.383 175.510 -0.057 0.000 1.016 477 N CA 1.422 54.455 53.050 -0.028 0.000 0.863 477 N CB -0.074 38.387 38.487 -0.044 0.000 0.983 477 N HN 0.309 nan 8.380 nan 0.000 0.429 478 A N 0.493 123.274 122.820 -0.066 0.000 2.121 478 A HA -0.027 4.290 4.320 -0.004 0.000 0.218 478 A C 1.969 179.451 177.584 -0.170 0.000 1.154 478 A CA 1.308 53.275 52.037 -0.118 0.000 0.679 478 A CB -0.222 18.706 19.000 -0.121 0.000 0.795 478 A HN 0.235 nan 8.150 nan 0.000 0.458 479 V N -5.252 114.564 119.914 -0.162 0.000 3.477 479 V HA 0.128 4.246 4.120 -0.004 0.000 0.297 479 V C 1.560 177.569 176.094 -0.142 0.000 1.433 479 V CA 1.050 63.207 62.300 -0.238 0.000 1.052 479 V CB -0.597 31.021 31.823 -0.342 0.000 0.895 479 V HN 0.203 nan 8.190 nan 0.000 0.438 480 T N 0.663 115.166 114.554 -0.084 0.000 2.821 480 T HA -0.063 4.285 4.350 -0.004 0.000 0.267 480 T C 1.802 176.469 174.700 -0.055 0.000 1.046 480 T CA 1.883 63.954 62.100 -0.049 0.000 1.139 480 T CB -0.149 68.702 68.868 -0.028 0.000 0.871 480 T HN 0.457 nan 8.240 nan 0.000 0.454 481 E N 0.758 120.916 120.200 -0.069 0.000 2.152 481 E HA -0.002 4.346 4.350 -0.004 0.000 0.192 481 E C 2.454 179.010 176.600 -0.075 0.000 0.983 481 E CA 0.385 56.748 56.400 -0.063 0.000 0.818 481 E CB -0.455 29.208 29.700 -0.061 0.000 0.758 481 E HN 0.291 nan 8.360 nan 0.000 0.467 482 V N 0.894 120.744 119.914 -0.107 0.000 2.287 482 V HA -0.234 3.884 4.120 -0.004 0.000 0.248 482 V C 2.519 178.557 176.094 -0.093 0.000 1.053 482 V CA 1.494 63.721 62.300 -0.122 0.000 1.027 482 V CB -0.537 31.171 31.823 -0.192 0.000 0.646 482 V HN 0.075 nan 8.190 nan 0.000 0.447 483 V N -0.550 119.314 119.914 -0.083 0.000 2.358 483 V HA -0.203 3.915 4.120 -0.004 0.000 0.246 483 V C 2.592 178.675 176.094 -0.018 0.000 1.047 483 V CA 1.855 64.129 62.300 -0.044 0.000 1.035 483 V CB -0.778 31.032 31.823 -0.022 0.000 0.658 483 V HN 0.419 nan 8.190 nan 0.000 0.452 484 R N 0.556 121.044 120.500 -0.021 0.000 2.080 484 R HA -0.172 4.166 4.340 -0.004 0.000 0.236 484 R C 2.465 178.760 176.300 -0.009 0.000 1.137 484 R CA 2.283 58.378 56.100 -0.008 0.000 0.943 484 R CB -0.646 29.646 30.300 -0.015 0.000 0.846 484 R HN 0.707 nan 8.270 nan 0.000 0.431 485 T N -3.782 110.757 114.554 -0.025 0.000 3.067 485 T HA 0.119 4.467 4.350 -0.004 0.000 0.257 485 T C 1.332 176.014 174.700 -0.031 0.000 1.105 485 T CA 0.785 62.870 62.100 -0.026 0.000 1.104 485 T CB 0.394 69.240 68.868 -0.037 0.000 0.925 485 T HN 0.450 nan 8.240 nan 0.000 0.498 486 G N 0.784 109.560 108.800 -0.039 0.000 2.155 486 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.257 486 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.257 486 G C 0.027 174.890 174.900 -0.063 0.000 0.983 486 G CA 0.126 45.195 45.100 -0.051 0.000 0.676 486 G HN 0.742 nan 8.290 nan 0.000 0.528 487 V N 2.149 122.023 119.914 -0.067 0.000 2.347 487 V HA 0.595 4.713 4.120 -0.004 0.000 0.280 487 V C 1.066 177.106 176.094 -0.089 0.000 1.021 487 V CA -0.059 62.197 62.300 -0.074 0.000 0.847 487 V CB 1.195 32.977 31.823 -0.067 0.000 0.990 487 V HN 0.660 nan 8.190 nan 0.000 0.444 488 T N 3.495 117.995 114.554 -0.091 0.000 2.868 488 T HA 0.251 4.598 4.350 -0.004 0.000 0.292 488 T C -1.646 172.994 174.700 -0.100 0.000 1.028 488 T CA -1.528 60.510 62.100 -0.103 0.000 1.059 488 T CB 1.186 70.004 68.868 -0.085 0.000 0.991 488 T HN 0.404 nan 8.240 nan 0.000 0.531 489 P HA -0.098 nan 4.420 nan 0.000 0.216 489 P C 1.653 178.910 177.300 -0.071 0.000 1.150 489 P CA 1.599 64.650 63.100 -0.081 0.000 0.843 489 P CB -0.330 31.327 31.700 -0.071 0.000 0.787 490 A N -0.048 122.723 122.820 -0.082 0.000 1.933 490 A HA -0.248 4.070 4.320 -0.004 0.000 0.218 490 A C 2.128 179.617 177.584 -0.158 0.000 1.175 490 A CA 1.794 53.754 52.037 -0.129 0.000 0.628 490 A CB -1.226 17.700 19.000 -0.124 0.000 0.814 490 A HN 0.207 nan 8.150 nan 0.000 0.444 491 E N -0.108 120.019 120.200 -0.122 0.000 2.150 491 E HA -0.164 4.183 4.350 -0.004 0.000 0.193 491 E C 1.794 178.330 176.600 -0.107 0.000 0.985 491 E CA 1.247 57.578 56.400 -0.114 0.000 0.814 491 E CB -0.274 29.370 29.700 -0.094 0.000 0.752 491 E HN 0.779 nan 8.360 nan 0.000 0.466 492 N N 0.512 119.152 118.700 -0.099 0.000 2.166 492 N HA -0.128 4.609 4.740 -0.004 0.000 0.186 492 N C 1.806 177.237 175.510 -0.132 0.000 1.019 492 N CA 0.691 53.681 53.050 -0.101 0.000 0.856 492 N CB -0.033 38.407 38.487 -0.079 0.000 0.993 492 N HN 0.068 nan 8.380 nan 0.000 0.426 493 L N 0.311 121.476 121.223 -0.096 0.000 2.046 493 L HA -0.140 4.198 4.340 -0.004 0.000 0.208 493 L C 1.961 178.808 176.870 -0.039 0.000 1.077 493 L CA 0.575 55.382 54.840 -0.056 0.000 0.747 493 L CB -0.393 41.754 42.059 0.147 0.000 0.896 493 L HN 0.212 nan 8.230 nan 0.000 0.432 494 L N 0.165 121.351 121.223 -0.061 0.000 2.042 494 L HA -0.127 4.211 4.340 -0.004 0.000 0.210 494 L C 1.728 178.605 176.870 0.012 0.000 1.076 494 L CA 1.280 56.130 54.840 0.016 0.000 0.749 494 L CB -0.946 41.057 42.059 -0.093 0.000 0.893 494 L HN 0.319 nan 8.230 nan 0.000 0.432 498 N N 1.355 120.096 118.700 0.068 0.000 2.467 498 N HA 0.175 4.913 4.740 -0.004 0.000 0.184 498 N C 0.837 176.308 175.510 -0.064 0.000 1.106 498 N CA 1.201 54.263 53.050 0.019 0.000 0.892 498 N CB 0.790 39.329 38.487 0.087 0.000 0.969 498 N HN 0.638 nan 8.380 nan 0.000 0.454 499 G N 1.198 109.932 108.800 -0.111 0.000 2.851 499 G HA2 0.013 3.971 3.960 -0.004 0.000 0.208 499 G HA3 0.013 3.971 3.960 -0.004 0.000 0.208 499 G C 0.836 175.688 174.900 -0.080 0.000 1.894 499 G CA -0.019 45.024 45.100 -0.094 0.000 0.732 499 G HN 0.230 nan 8.290 nan 0.000 0.802 500 E N -0.157 119.991 120.200 -0.086 0.000 2.171 500 E HA -0.200 4.148 4.350 -0.004 0.000 0.197 500 E C 1.855 178.554 176.600 0.164 0.000 0.997 500 E CA 1.487 57.897 56.400 0.017 0.000 0.810 500 E CB -0.213 29.505 29.700 0.031 0.000 0.738 500 E HN 0.473 nan 8.360 nan 0.000 0.467 501 W N 0.895 122.148 121.300 -0.078 0.000 2.800 501 W HA 0.266 4.925 4.660 -0.002 0.000 0.249 501 W C 1.415 177.819 176.519 -0.192 0.000 1.294 501 W CA 0.762 58.035 57.345 -0.120 0.000 1.402 501 W CB -0.675 28.712 29.460 -0.122 0.000 1.126 501 W HN 0.311 nan 8.180 nan 0.000 0.652 502 G N 1.095 109.894 108.800 -0.002 0.000 2.221 502 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.265 502 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.265 502 G C 0.559 175.320 174.900 -0.232 0.000 1.041 502 G CA 0.378 45.420 45.100 -0.097 0.000 0.807 502 G HN 0.424 nan 8.290 nan 0.000 0.502 503 Q N -2.575 116.920 119.800 -0.509 0.000 2.493 503 Q HA -0.188 4.150 4.340 -0.004 0.000 0.278 503 Q C 0.231 175.837 176.000 -0.656 0.000 1.216 503 Q CA 1.155 56.343 55.803 -1.025 0.000 0.875 503 Q CB -2.227 26.237 28.738 -0.456 0.000 1.262 503 Q HN 1.611 nan 8.270 nan 0.000 0.468 504 S N -0.456 115.006 115.700 -0.396 0.000 2.526 504 S HA 0.581 5.049 4.470 -0.004 0.000 0.293 504 S C 0.793 175.385 174.600 -0.014 0.000 1.092 504 S CA -0.208 57.924 58.200 -0.113 0.000 0.980 504 S CB 2.261 65.381 63.200 -0.133 0.000 1.048 504 S HN 0.565 nan 8.310 nan 0.000 0.483 505 V N 0.980 120.852 119.914 -0.069 0.000 3.306 505 V HA 0.167 4.285 4.120 -0.004 0.000 0.264 505 V C 1.460 177.342 176.094 -0.353 0.000 1.149 505 V CA 1.083 63.195 62.300 -0.312 0.000 1.143 505 V CB -0.845 30.705 31.823 -0.455 0.000 0.767 505 V HN 0.736 nan 8.190 nan 0.000 0.476 506 D N 1.880 122.125 120.400 -0.257 0.000 2.158 506 D HA -0.088 4.550 4.640 -0.004 0.000 0.197 506 D C -0.238 175.898 176.300 -0.274 0.000 0.995 506 D CA 1.947 55.831 54.000 -0.193 0.000 0.846 506 D CB -1.661 39.002 40.800 -0.228 0.000 0.941 506 D HN 0.445 nan 8.370 nan 0.000 0.456 507 P HA -0.082 nan 4.420 nan 0.000 0.225 507 P C 1.599 178.351 177.300 -0.915 0.000 1.148 507 P CA 0.342 62.939 63.100 -0.838 0.000 0.779 507 P CB 0.141 31.013 31.700 -1.380 0.000 0.780 508 V N -1.540 117.776 119.914 -0.998 0.000 2.626 508 V HA -0.188 3.930 4.120 -0.004 0.000 0.252 508 V C 1.601 177.451 176.094 -0.406 0.000 1.067 508 V CA 1.541 63.480 62.300 -0.603 0.000 1.081 508 V CB -1.084 30.480 31.823 -0.430 0.000 0.686 508 V HN 0.003 nan 8.190 nan 0.000 0.468 509 F N -0.219 119.505 119.950 -0.378 0.000 2.604 509 F HA -0.048 4.477 4.527 -0.002 0.000 0.298 509 F C 2.310 178.056 175.800 -0.091 0.000 1.131 509 F CA 1.086 58.870 58.000 -0.360 0.000 1.457 509 F CB -0.056 38.585 39.000 -0.599 0.000 1.095 509 F HN 0.249 nan 8.300 nan 0.000 0.574 510 Q N -0.587 119.234 119.800 0.036 0.000 2.287 510 Q HA -0.091 4.247 4.340 -0.004 0.000 0.201 510 Q C 1.985 178.022 176.000 0.063 0.000 0.946 510 Q CA 0.618 56.463 55.803 0.069 0.000 0.868 510 Q CB -0.155 28.597 28.738 0.023 0.000 0.967 510 Q HN 0.130 nan 8.270 nan 0.000 0.516 511 E N 1.281 121.498 120.200 0.028 0.000 2.070 511 E HA -0.157 4.191 4.350 -0.004 0.000 0.197 511 E C 0.899 177.551 176.600 0.086 0.000 1.004 511 E CA 1.297 57.766 56.400 0.115 0.000 0.805 511 E CB 0.023 29.882 29.700 0.265 0.000 0.744 511 E HN 0.252 nan 8.360 nan 0.000 0.451 512 L N 0.558 121.798 121.223 0.027 0.000 2.965 512 L HA 0.275 4.613 4.340 -0.004 0.000 0.254 512 L C -0.085 176.749 176.870 -0.060 0.000 1.220 512 L CA -0.796 54.028 54.840 -0.028 0.000 1.023 512 L CB 0.326 42.363 42.059 -0.036 0.000 1.355 512 L HN 0.118 nan 8.230 nan 0.000 0.545 513 L N 0.536 121.798 121.223 0.064 0.000 2.462 513 L HA 0.127 4.465 4.340 -0.004 0.000 0.272 513 L C 0.053 176.995 176.870 0.120 0.000 1.166 513 L CA 0.340 55.290 54.840 0.183 0.000 0.880 513 L CB 0.082 42.290 42.059 0.248 0.000 1.142 513 L HN -0.053 nan 8.230 nan 0.000 0.473 514 Y N 0.000 120.472 120.300 0.287 0.000 2.660 514 Y HA 0.000 4.547 4.550 -0.004 0.000 0.201 514 Y CA 0.000 58.240 58.100 0.233 0.000 1.940 514 Y CB 0.000 38.593 38.460 0.222 0.000 1.050 514 Y HN 0.000 nan 8.280 nan 0.000 0.758