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 1ala_1_A DATA FIRST_RESID 3 DATA SEQUENCE KYTRGTVTAF SPFDARADAE ALRKAMKGMG TDEETILKIL TSRNNAQRQE DATA SEQUENCE IASAFKTLFG RDLVDDLKSE LTGKFETLMV SLMRPARIFD AHALKHAIKG DATA SEQUENCE AGTNEKVLTE ILASRTPAEV QNIKQVYMQE YEANLEDKIT GETSGHFQRL DATA SEQUENCE LVVLLQANRD PDGRVEEALV EKDAQVLFRA GELKWGTDEE TFITILGTRS DATA SEQUENCE VSHLRRVFDK YMTISGFQIE ETIDRETSGD LEKLLLAVVK CIRSVPAYFA DATA SEQUENCE ETLYYSMKGA GTDDDTLIRV MVSRSEIDLL DIRHEFRKNF AKSLYQMIQK DATA SEQUENCE DTSGDYRKAL LLLCGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.682 176.600 0.137 0.000 0.988 3 K CA 0.000 56.352 56.287 0.108 0.000 0.838 3 K CB 0.000 32.551 32.500 0.085 0.000 1.064 4 Y N 1.066 121.390 120.300 0.040 0.000 2.388 4 Y HA 0.564 5.113 4.550 -0.001 0.000 0.328 4 Y C -0.771 175.154 175.900 0.042 0.000 0.963 4 Y CA -0.508 57.612 58.100 0.035 0.000 1.240 4 Y CB 1.622 40.099 38.460 0.029 0.000 1.118 4 Y HN 0.020 nan 8.280 nan 0.000 0.484 5 T N 7.181 121.517 114.554 -0.362 0.000 2.856 5 T HA 0.461 4.810 4.350 -0.001 0.000 0.292 5 T C -0.350 174.064 174.700 -0.476 0.000 0.980 5 T CA -0.368 61.561 62.100 -0.285 0.000 1.091 5 T CB 0.274 69.043 68.868 -0.164 0.000 0.936 5 T HN 0.691 nan 8.240 nan 0.000 0.503 6 R N 1.292 121.634 120.500 -0.263 0.000 2.778 6 R HA 0.679 5.018 4.340 -0.001 0.000 0.277 6 R C 0.167 176.382 176.300 -0.142 0.000 0.977 6 R CA -0.758 55.223 56.100 -0.198 0.000 0.950 6 R CB 1.852 32.111 30.300 -0.068 0.000 1.165 6 R HN 0.761 nan 8.270 nan 0.000 0.474 7 G N -1.026 107.705 108.800 -0.116 0.000 2.597 7 G HA2 0.275 4.234 3.960 -0.001 0.000 0.317 7 G HA3 0.275 4.234 3.960 -0.001 0.000 0.317 7 G C 0.548 175.400 174.900 -0.079 0.000 1.230 7 G CA -0.368 44.669 45.100 -0.105 0.000 0.996 7 G HN 0.611 nan 8.290 nan 0.000 0.490 8 T N -3.240 111.268 114.554 -0.078 0.000 3.022 8 T HA 0.228 4.577 4.350 -0.001 0.000 0.250 8 T C 0.600 175.276 174.700 -0.041 0.000 1.060 8 T CA 0.510 62.577 62.100 -0.055 0.000 1.013 8 T CB 0.241 69.075 68.868 -0.058 0.000 0.982 8 T HN 0.839 nan 8.240 nan 0.000 0.508 9 V N 3.271 123.154 119.914 -0.052 0.000 2.409 9 V HA 0.721 4.840 4.120 -0.001 0.000 0.291 9 V C -0.434 175.639 176.094 -0.035 0.000 1.020 9 V CA -0.164 62.112 62.300 -0.039 0.000 0.848 9 V CB 1.368 33.162 31.823 -0.048 0.000 0.990 9 V HN 0.639 nan 8.190 nan 0.000 0.430 10 T N 4.025 118.572 114.554 -0.012 0.000 2.940 10 T HA 0.845 5.194 4.350 -0.001 0.000 0.288 10 T C 0.218 174.916 174.700 -0.003 0.000 1.045 10 T CA -0.312 61.781 62.100 -0.012 0.000 1.018 10 T CB 1.669 70.533 68.868 -0.005 0.000 1.151 10 T HN 1.575 nan 8.240 nan 0.000 0.529 11 A N 1.100 123.907 122.820 -0.021 0.000 2.492 11 A HA 0.479 4.798 4.320 -0.001 0.000 0.254 11 A C -0.261 177.332 177.584 0.015 0.000 1.091 11 A CA -0.515 51.503 52.037 -0.032 0.000 0.768 11 A CB -0.753 18.212 19.000 -0.058 0.000 1.028 11 A HN 0.756 nan 8.150 nan 0.000 0.498 12 F N 3.046 122.934 119.950 -0.105 0.000 2.410 12 F HA 0.504 5.030 4.527 -0.002 0.000 0.334 12 F C 0.677 176.495 175.800 0.029 0.000 1.134 12 F CA 1.006 58.988 58.000 -0.029 0.000 1.227 12 F CB 1.002 39.996 39.000 -0.011 0.000 1.194 12 F HN 0.647 nan 8.300 nan 0.000 0.571 13 S N 5.926 121.043 115.700 -0.973 0.000 2.542 13 S HA 0.547 5.016 4.470 -0.001 0.000 0.276 13 S C -3.162 171.004 174.600 -0.723 0.000 1.148 13 S CA -1.168 56.710 58.200 -0.537 0.000 0.886 13 S CB 1.456 64.524 63.200 -0.219 0.000 1.109 13 S HN 0.595 nan 8.310 nan 0.000 0.458 14 P HA 0.327 nan 4.420 nan 0.000 0.287 14 P C -1.102 176.378 177.300 0.299 0.000 1.294 14 P CA -0.288 62.828 63.100 0.027 0.000 0.776 14 P CB 0.109 31.829 31.700 0.033 0.000 0.889 15 F N 3.360 123.418 119.950 0.179 0.000 2.438 15 F HA 0.302 4.828 4.527 -0.002 0.000 0.356 15 F C 0.033 175.917 175.800 0.141 0.000 1.099 15 F CA -0.429 57.720 58.000 0.249 0.000 1.185 15 F CB 0.593 39.711 39.000 0.196 0.000 1.115 15 F HN 0.224 nan 8.300 nan 0.000 0.526 16 D N 4.897 124.998 120.400 -0.499 0.000 2.364 16 D HA 0.363 5.002 4.640 -0.001 0.000 0.251 16 D C 0.609 176.487 176.300 -0.704 0.000 1.282 16 D CA 0.071 53.756 54.000 -0.526 0.000 0.927 16 D CB 1.161 41.853 40.800 -0.179 0.000 1.267 16 D HN 0.608 nan 8.370 nan 0.000 0.531 17 A N 3.685 125.862 122.820 -1.071 0.000 1.917 17 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 17 A C 2.090 179.557 177.584 -0.194 0.000 1.182 17 A CA 1.321 53.006 52.037 -0.587 0.000 0.633 17 A CB -0.174 18.611 19.000 -0.359 0.000 0.819 17 A HN 0.556 nan 8.150 nan 0.000 0.448 18 R N -0.958 119.438 120.500 -0.174 0.000 2.066 18 R HA -0.064 4.275 4.340 -0.001 0.000 0.232 18 R C 2.505 178.777 176.300 -0.047 0.000 1.131 18 R CA 1.250 57.297 56.100 -0.089 0.000 0.955 18 R CB -0.450 29.791 30.300 -0.099 0.000 0.851 18 R HN 0.531 nan 8.270 nan 0.000 0.432 19 A N 1.156 123.932 122.820 -0.073 0.000 1.968 19 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 19 A C 1.488 179.075 177.584 0.004 0.000 1.169 19 A CA 1.454 53.477 52.037 -0.023 0.000 0.638 19 A CB -0.186 18.797 19.000 -0.029 0.000 0.812 19 A HN 0.141 nan 8.150 nan 0.000 0.446 20 D N 0.094 120.481 120.400 -0.023 0.000 2.149 20 D HA 0.012 4.651 4.640 -0.001 0.000 0.201 20 D C 2.225 178.598 176.300 0.123 0.000 0.972 20 D CA 1.376 55.400 54.000 0.041 0.000 0.835 20 D CB -0.348 40.492 40.800 0.065 0.000 0.966 20 D HN 0.387 nan 8.370 nan 0.000 0.476 21 A N 1.035 123.959 122.820 0.173 0.000 1.972 21 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 21 A C 1.973 179.813 177.584 0.427 0.000 1.169 21 A CA 1.341 53.603 52.037 0.375 0.000 0.635 21 A CB -0.437 18.767 19.000 0.340 0.000 0.810 21 A HN 0.237 nan 8.150 nan 0.000 0.446 22 E N -0.251 120.117 120.200 0.280 0.000 2.152 22 E HA -0.020 4.330 4.350 -0.001 0.000 0.192 22 E C 2.165 178.846 176.600 0.135 0.000 0.983 22 E CA 0.770 57.327 56.400 0.261 0.000 0.818 22 E CB -0.225 29.581 29.700 0.177 0.000 0.758 22 E HN 0.621 nan 8.360 nan 0.000 0.467 23 A N 1.056 123.944 122.820 0.114 0.000 2.016 23 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 23 A C 2.126 179.758 177.584 0.080 0.000 1.162 23 A CA 0.606 52.687 52.037 0.073 0.000 0.662 23 A CB -0.296 18.737 19.000 0.054 0.000 0.812 23 A HN 0.099 nan 8.150 nan 0.000 0.450 24 L N -1.259 120.043 121.223 0.132 0.000 2.095 24 L HA -0.088 4.251 4.340 -0.001 0.000 0.204 24 L C 2.709 179.677 176.870 0.164 0.000 1.080 24 L CA 1.345 56.269 54.840 0.139 0.000 0.759 24 L CB -0.340 41.807 42.059 0.146 0.000 0.914 24 L HN 0.355 nan 8.230 nan 0.000 0.439 25 R N 0.920 121.533 120.500 0.189 0.000 2.083 25 R HA -0.152 4.187 4.340 -0.001 0.000 0.237 25 R C 2.175 178.409 176.300 -0.110 0.000 1.137 25 R CA 1.646 57.708 56.100 -0.063 0.000 0.951 25 R CB -0.226 29.670 30.300 -0.673 0.000 0.851 25 R HN 0.176 nan 8.270 nan 0.000 0.434 26 K N -0.231 120.128 120.400 -0.069 0.000 2.057 26 K HA -0.020 4.299 4.320 -0.001 0.000 0.206 26 K C 2.052 178.645 176.600 -0.012 0.000 1.050 26 K CA 1.308 57.568 56.287 -0.045 0.000 0.935 26 K CB -0.254 32.238 32.500 -0.013 0.000 0.715 26 K HN 0.278 nan 8.250 nan 0.000 0.439 27 A N 1.123 123.951 122.820 0.013 0.000 1.972 27 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 27 A C 2.036 179.634 177.584 0.023 0.000 1.169 27 A CA 1.530 53.581 52.037 0.024 0.000 0.635 27 A CB -0.269 18.756 19.000 0.040 0.000 0.810 27 A HN 0.308 nan 8.150 nan 0.000 0.446 28 M N -1.666 117.946 119.600 0.020 0.000 2.514 28 M HA 0.198 4.677 4.480 -0.001 0.000 0.258 28 M C 0.648 176.948 176.300 0.000 0.000 1.159 28 M CA 0.192 55.504 55.300 0.021 0.000 1.116 28 M CB 0.305 32.930 32.600 0.042 0.000 1.333 28 M HN 0.088 nan 8.290 nan 0.000 0.487 29 K N 1.989 122.373 120.400 -0.027 0.000 2.436 29 K HA 0.315 4.634 4.320 -0.001 0.000 0.282 29 K C 0.219 176.802 176.600 -0.029 0.000 1.044 29 K CA 1.086 57.343 56.287 -0.050 0.000 1.028 29 K CB -0.133 32.312 32.500 -0.092 0.000 0.919 29 K HN 0.510 nan 8.250 nan 0.000 0.474 30 G N 3.471 112.256 108.800 -0.024 0.000 2.660 30 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.215 30 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.215 30 G C -0.316 174.581 174.900 -0.006 0.000 1.345 30 G CA -0.572 44.520 45.100 -0.015 0.000 0.877 30 G HN 0.625 nan 8.290 nan 0.000 0.549 31 M N 2.083 121.680 119.600 -0.005 0.000 2.307 31 M HA 0.417 4.897 4.480 -0.001 0.000 0.346 31 M C 1.246 177.546 176.300 -0.000 0.000 1.552 31 M CA 1.892 57.191 55.300 -0.002 0.000 1.116 31 M CB -0.870 31.728 32.600 -0.003 0.000 1.889 31 M HN 2.561 nan 8.290 nan 0.000 0.460 32 G N 3.521 112.322 108.800 0.003 0.000 2.660 32 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.215 32 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.215 32 G C -0.930 173.977 174.900 0.011 0.000 1.345 32 G CA -0.577 44.526 45.100 0.005 0.000 0.877 32 G HN 0.722 nan 8.290 nan 0.000 0.549 33 T N -0.335 114.227 114.554 0.015 0.000 2.982 33 T HA 0.493 4.842 4.350 -0.001 0.000 0.321 33 T C -1.361 173.355 174.700 0.026 0.000 1.229 33 T CA -0.057 62.059 62.100 0.028 0.000 1.044 33 T CB 2.043 70.942 68.868 0.052 0.000 1.184 33 T HN 0.897 nan 8.240 nan 0.000 0.477 34 D N 1.517 121.936 120.400 0.032 0.000 2.522 34 D HA 0.268 4.907 4.640 -0.001 0.000 0.218 34 D C 0.932 177.266 176.300 0.056 0.000 1.149 34 D CA -0.428 53.588 54.000 0.028 0.000 0.981 34 D CB 0.661 41.474 40.800 0.022 0.000 1.041 34 D HN 0.401 nan 8.370 nan 0.000 0.518 35 E N 1.347 121.578 120.200 0.052 0.000 2.171 35 E HA -0.204 4.146 4.350 -0.001 0.000 0.197 35 E C 1.464 178.141 176.600 0.128 0.000 0.997 35 E CA 0.957 57.425 56.400 0.112 0.000 0.810 35 E CB 0.073 29.681 29.700 -0.153 0.000 0.738 35 E HN 0.650 nan 8.360 nan 0.000 0.467 36 E N -0.269 119.953 120.200 0.038 0.000 2.107 36 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 36 E C 1.485 178.121 176.600 0.061 0.000 0.982 36 E CA 1.272 57.698 56.400 0.043 0.000 0.809 36 E CB 0.128 29.830 29.700 0.004 0.000 0.756 36 E HN 0.201 nan 8.360 nan 0.000 0.459 37 T N 1.711 116.296 114.554 0.052 0.000 2.746 37 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 37 T C 1.918 176.647 174.700 0.048 0.000 1.039 37 T CA 1.081 63.205 62.100 0.040 0.000 1.142 37 T CB -0.136 68.753 68.868 0.034 0.000 0.866 37 T HN 0.186 nan 8.240 nan 0.000 0.444 38 I N 1.541 122.157 120.570 0.076 0.000 2.069 38 I HA -0.244 3.925 4.170 -0.001 0.000 0.237 38 I C 2.458 178.609 176.117 0.056 0.000 1.053 38 I CA 1.660 62.999 61.300 0.066 0.000 1.311 38 I CB -0.721 37.340 38.000 0.102 0.000 1.030 38 I HN 0.285 nan 8.210 nan 0.000 0.398 39 L N -0.100 121.212 121.223 0.148 0.000 2.131 39 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 39 L C 2.328 179.230 176.870 0.053 0.000 1.092 39 L CA 1.688 56.607 54.840 0.132 0.000 0.759 39 L CB -0.876 41.374 42.059 0.318 0.000 0.903 39 L HN 0.004 nan 8.230 nan 0.000 0.435 40 K N 0.964 121.387 120.400 0.039 0.000 2.025 40 K HA -0.001 4.318 4.320 -0.001 0.000 0.207 40 K C 2.241 178.813 176.600 -0.046 0.000 1.049 40 K CA 1.975 58.264 56.287 0.003 0.000 0.933 40 K CB -0.699 31.801 32.500 -0.000 0.000 0.714 40 K HN 0.454 nan 8.250 nan 0.000 0.438 41 I N 0.871 121.408 120.570 -0.054 0.000 2.090 41 I HA -0.283 3.886 4.170 -0.001 0.000 0.236 41 I C 2.134 178.196 176.117 -0.091 0.000 1.064 41 I CA 0.954 62.195 61.300 -0.099 0.000 1.324 41 I CB -0.367 37.599 38.000 -0.058 0.000 1.044 41 I HN -0.030 nan 8.210 nan 0.000 0.399 42 L N 0.541 121.726 121.223 -0.063 0.000 2.187 42 L HA -0.186 4.153 4.340 -0.001 0.000 0.213 42 L C 2.536 179.367 176.870 -0.066 0.000 1.100 42 L CA 2.201 56.999 54.840 -0.071 0.000 0.765 42 L CB -1.360 40.647 42.059 -0.087 0.000 0.904 42 L HN 0.462 nan 8.230 nan 0.000 0.437 43 T N -5.498 109.027 114.554 -0.048 0.000 3.107 43 T HA 0.051 4.401 4.350 -0.001 0.000 0.249 43 T C 1.395 176.077 174.700 -0.031 0.000 1.096 43 T CA 0.576 62.652 62.100 -0.039 0.000 1.012 43 T CB -0.178 68.678 68.868 -0.020 0.000 0.977 43 T HN 0.324 nan 8.240 nan 0.000 0.527 44 S N -0.562 115.110 115.700 -0.047 0.000 2.559 44 S HA 0.479 4.948 4.470 -0.001 0.000 0.226 44 S C 0.329 174.921 174.600 -0.013 0.000 1.000 44 S CA -0.828 57.366 58.200 -0.010 0.000 0.948 44 S CB 0.257 63.454 63.200 -0.005 0.000 0.870 44 S HN 0.164 nan 8.310 nan 0.000 0.497 45 R N 3.097 123.552 120.500 -0.076 0.000 2.664 45 R HA 0.492 4.831 4.340 -0.001 0.000 0.286 45 R C 0.117 176.359 176.300 -0.096 0.000 0.967 45 R CA -0.743 55.297 56.100 -0.100 0.000 0.933 45 R CB 0.951 31.165 30.300 -0.144 0.000 1.146 45 R HN 0.671 nan 8.270 nan 0.000 0.468 46 N N -0.511 118.116 118.700 -0.122 0.000 2.405 46 N HA 0.024 4.763 4.740 -0.001 0.000 0.269 46 N C 0.296 175.733 175.510 -0.121 0.000 1.249 46 N CA -0.628 52.358 53.050 -0.108 0.000 0.974 46 N CB 0.690 39.118 38.487 -0.097 0.000 1.204 46 N HN 0.563 nan 8.380 nan 0.000 0.565 47 N N -0.311 118.328 118.700 -0.102 0.000 2.120 47 N HA -0.187 4.552 4.740 -0.001 0.000 0.188 47 N C 1.821 177.285 175.510 -0.076 0.000 1.024 47 N CA 1.538 54.538 53.050 -0.084 0.000 0.852 47 N CB -0.203 38.235 38.487 -0.082 0.000 1.003 47 N HN 0.654 nan 8.380 nan 0.000 0.424 48 A N 0.400 123.170 122.820 -0.082 0.000 1.908 48 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 48 A C 2.135 179.668 177.584 -0.084 0.000 1.181 48 A CA 1.557 53.555 52.037 -0.066 0.000 0.627 48 A CB -0.811 18.146 19.000 -0.071 0.000 0.818 48 A HN 0.514 nan 8.150 nan 0.000 0.445 49 Q N -0.888 118.788 119.800 -0.206 0.000 2.030 49 Q HA -0.204 4.135 4.340 -0.001 0.000 0.204 49 Q C 2.419 178.362 176.000 -0.096 0.000 0.986 49 Q CA 1.751 57.298 55.803 -0.427 0.000 0.843 49 Q CB -0.210 28.028 28.738 -0.834 0.000 0.904 49 Q HN 0.630 nan 8.270 nan 0.000 0.420 50 R N 0.162 120.616 120.500 -0.077 0.000 2.091 50 R HA -0.166 4.173 4.340 -0.001 0.000 0.238 50 R C 2.320 178.636 176.300 0.027 0.000 1.136 50 R CA 1.295 57.389 56.100 -0.010 0.000 0.959 50 R CB -0.077 30.194 30.300 -0.047 0.000 0.856 50 R HN 0.269 nan 8.270 nan 0.000 0.437 51 Q N 0.489 120.298 119.800 0.016 0.000 2.170 51 Q HA -0.159 4.181 4.340 -0.001 0.000 0.203 51 Q C 1.694 177.739 176.000 0.076 0.000 0.976 51 Q CA 1.356 57.177 55.803 0.031 0.000 0.858 51 Q CB -0.043 28.703 28.738 0.014 0.000 0.907 51 Q HN 0.508 nan 8.270 nan 0.000 0.433 52 E N -0.095 120.185 120.200 0.132 0.000 2.170 52 E HA 0.012 4.361 4.350 -0.001 0.000 0.191 52 E C 2.083 178.813 176.600 0.217 0.000 0.981 52 E CA 0.246 56.767 56.400 0.202 0.000 0.830 52 E CB 0.113 30.030 29.700 0.363 0.000 0.775 52 E HN 0.356 nan 8.360 nan 0.000 0.470 53 I N 1.243 121.960 120.570 0.244 0.000 2.353 53 I HA -0.183 3.987 4.170 -0.001 0.000 0.248 53 I C 2.563 178.777 176.117 0.162 0.000 1.119 53 I CA 0.721 62.143 61.300 0.204 0.000 1.417 53 I CB -0.213 37.909 38.000 0.204 0.000 1.078 53 I HN -0.000 nan 8.210 nan 0.000 0.421 54 A N -0.090 122.791 122.820 0.100 0.000 1.902 54 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 54 A C 2.489 180.153 177.584 0.133 0.000 1.181 54 A CA 2.213 54.289 52.037 0.065 0.000 0.623 54 A CB -0.704 18.301 19.000 0.008 0.000 0.818 54 A HN 0.345 nan 8.150 nan 0.000 0.443 55 S N -0.650 115.116 115.700 0.111 0.000 2.355 55 S HA 0.031 4.500 4.470 -0.001 0.000 0.222 55 S C 2.329 176.986 174.600 0.095 0.000 1.031 55 S CA 1.095 59.351 58.200 0.093 0.000 0.993 55 S CB -0.401 62.840 63.200 0.068 0.000 0.859 55 S HN 0.779 nan 8.310 nan 0.000 0.453 56 A N 0.652 123.534 122.820 0.102 0.000 1.902 56 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 56 A C 1.902 179.521 177.584 0.059 0.000 1.181 56 A CA 1.462 53.531 52.037 0.053 0.000 0.623 56 A CB -0.880 18.140 19.000 0.033 0.000 0.818 56 A HN 0.521 nan 8.150 nan 0.000 0.443 57 F N 0.636 120.604 119.950 0.029 0.000 2.102 57 F HA -0.150 4.376 4.527 -0.002 0.000 0.298 57 F C 2.211 178.065 175.800 0.090 0.000 1.105 57 F CA 2.270 60.350 58.000 0.134 0.000 1.239 57 F CB -0.143 38.961 39.000 0.173 0.000 0.991 57 F HN 0.223 nan 8.300 nan 0.000 0.474 58 K N -0.804 119.778 120.400 0.303 0.000 2.148 58 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 58 K C 1.854 178.470 176.600 0.027 0.000 1.050 58 K CA 1.707 58.102 56.287 0.180 0.000 0.942 58 K CB -0.219 32.373 32.500 0.154 0.000 0.724 58 K HN 0.234 nan 8.250 nan 0.000 0.446 59 T N 1.326 115.860 114.554 -0.033 0.000 2.857 59 T HA -0.040 4.310 4.350 -0.001 0.000 0.266 59 T C 1.676 176.246 174.700 -0.217 0.000 1.048 59 T CA 1.050 63.092 62.100 -0.097 0.000 1.139 59 T CB 0.001 68.820 68.868 -0.082 0.000 0.874 59 T HN 0.140 nan 8.240 nan 0.000 0.455 60 L N -0.853 120.123 121.223 -0.412 0.000 2.102 60 L HA 0.148 4.488 4.340 -0.001 0.000 0.202 60 L C 1.782 178.114 176.870 -0.897 0.000 1.076 60 L CA 1.185 55.553 54.840 -0.787 0.000 0.761 60 L CB -0.222 41.097 42.059 -1.233 0.000 0.921 60 L HN 0.229 nan 8.230 nan 0.000 0.444 61 F N -1.010 118.807 119.950 -0.222 0.000 2.727 61 F HA 0.375 4.901 4.527 -0.002 0.000 0.302 61 F C 1.624 177.352 175.800 -0.120 0.000 1.107 61 F CA 0.169 58.038 58.000 -0.218 0.000 1.277 61 F CB -0.224 38.519 39.000 -0.429 0.000 1.079 61 F HN 0.062 nan 8.300 nan 0.000 0.594 62 G N 1.600 110.427 108.800 0.046 0.000 2.160 62 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 62 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 62 G C 0.114 175.080 174.900 0.109 0.000 1.022 62 G CA -0.089 45.048 45.100 0.061 0.000 0.741 62 G HN 0.399 nan 8.290 nan 0.000 0.508 63 R N -0.312 120.296 120.500 0.181 0.000 2.892 63 R HA 0.682 5.021 4.340 -0.001 0.000 0.265 63 R C -1.389 175.133 176.300 0.370 0.000 1.025 63 R CA -1.067 55.187 56.100 0.256 0.000 0.982 63 R CB 1.535 32.009 30.300 0.291 0.000 1.185 63 R HN 0.175 nan 8.270 nan 0.000 0.484 64 D N 1.411 121.973 120.400 0.270 0.000 2.303 64 D HA 0.067 4.706 4.640 -0.001 0.000 0.236 64 D C 0.645 176.958 176.300 0.022 0.000 1.068 64 D CA -0.466 53.627 54.000 0.155 0.000 0.830 64 D CB 1.923 42.770 40.800 0.078 0.000 1.109 64 D HN 0.328 nan 8.370 nan 0.000 0.496 65 L N 5.101 126.185 121.223 -0.231 0.000 2.017 65 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 65 L C 1.932 178.613 176.870 -0.315 0.000 1.073 65 L CA 1.748 56.202 54.840 -0.644 0.000 0.745 65 L CB -0.408 41.178 42.059 -0.788 0.000 0.894 65 L HN 0.421 nan 8.230 nan 0.000 0.432 66 V N -0.281 119.525 119.914 -0.181 0.000 2.261 66 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 66 V C 2.352 178.394 176.094 -0.086 0.000 1.047 66 V CA 1.916 64.142 62.300 -0.123 0.000 1.015 66 V CB -0.937 30.832 31.823 -0.091 0.000 0.642 66 V HN 0.415 nan 8.190 nan 0.000 0.446 67 D N 0.278 120.647 120.400 -0.050 0.000 2.157 67 D HA -0.210 4.429 4.640 -0.001 0.000 0.191 67 D C 1.901 178.189 176.300 -0.019 0.000 1.004 67 D CA 1.881 55.869 54.000 -0.019 0.000 0.854 67 D CB -0.348 40.459 40.800 0.013 0.000 0.936 67 D HN 0.467 nan 8.370 nan 0.000 0.446 68 D N -0.344 120.040 120.400 -0.028 0.000 2.097 68 D HA -0.050 4.589 4.640 -0.001 0.000 0.197 68 D C 2.347 178.618 176.300 -0.048 0.000 0.984 68 D CA 0.314 54.305 54.000 -0.016 0.000 0.826 68 D CB -0.348 40.467 40.800 0.024 0.000 0.973 68 D HN 0.208 nan 8.370 nan 0.000 0.460 69 L N 0.405 121.570 121.223 -0.096 0.000 2.017 69 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 69 L C 2.309 179.141 176.870 -0.062 0.000 1.073 69 L CA 1.220 56.003 54.840 -0.095 0.000 0.745 69 L CB -0.292 41.682 42.059 -0.141 0.000 0.894 69 L HN -0.030 nan 8.230 nan 0.000 0.432 70 K N -0.359 120.006 120.400 -0.057 0.000 2.074 70 K HA -0.207 4.112 4.320 -0.001 0.000 0.209 70 K C 2.387 178.977 176.600 -0.016 0.000 1.048 70 K CA 1.883 58.147 56.287 -0.037 0.000 0.926 70 K CB -0.204 32.279 32.500 -0.030 0.000 0.713 70 K HN 0.288 nan 8.250 nan 0.000 0.444 71 S N 0.166 115.860 115.700 -0.011 0.000 2.446 71 S HA -0.021 4.449 4.470 -0.001 0.000 0.225 71 S C 1.690 176.295 174.600 0.008 0.000 1.016 71 S CA 0.528 58.729 58.200 0.002 0.000 0.943 71 S CB 0.063 63.267 63.200 0.007 0.000 0.786 71 S HN 0.151 nan 8.310 nan 0.000 0.508 72 E N 0.996 121.201 120.200 0.009 0.000 2.086 72 E HA 0.219 4.568 4.350 -0.001 0.000 0.190 72 E C 0.799 177.426 176.600 0.045 0.000 0.975 72 E CA 0.319 56.733 56.400 0.024 0.000 0.813 72 E CB -0.139 29.578 29.700 0.028 0.000 0.768 72 E HN 0.557 nan 8.360 nan 0.000 0.457 73 L N -0.123 121.125 121.223 0.042 0.000 2.469 73 L HA 0.345 4.684 4.340 -0.001 0.000 0.253 73 L C 0.606 177.513 176.870 0.061 0.000 1.143 73 L CA -0.167 54.727 54.840 0.090 0.000 0.804 73 L CB 1.010 43.119 42.059 0.082 0.000 1.214 73 L HN -0.159 nan 8.230 nan 0.000 0.476 74 T N -0.911 113.703 114.554 0.099 0.000 2.894 74 T HA 0.577 4.927 4.350 -0.001 0.000 0.309 74 T C -0.101 174.636 174.700 0.063 0.000 1.208 74 T CA 0.452 62.588 62.100 0.060 0.000 1.016 74 T CB 1.524 70.421 68.868 0.050 0.000 1.192 74 T HN 1.088 nan 8.240 nan 0.000 0.491 75 G N 3.110 111.915 108.800 0.008 0.000 2.547 75 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.271 75 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.271 75 G C 0.649 175.506 174.900 -0.073 0.000 1.209 75 G CA 0.835 45.915 45.100 -0.033 0.000 0.959 75 G HN 0.811 nan 8.290 nan 0.000 0.563 76 K N -0.465 119.831 120.400 -0.173 0.000 2.217 76 K HA 0.211 4.530 4.320 -0.001 0.000 0.202 76 K C 2.218 178.730 176.600 -0.148 0.000 1.051 76 K CA 1.452 57.526 56.287 -0.354 0.000 0.952 76 K CB -0.161 31.764 32.500 -0.959 0.000 0.736 76 K HN 0.340 nan 8.250 nan 0.000 0.453 77 F N 2.397 122.277 119.950 -0.118 0.000 2.102 77 F HA -0.187 4.340 4.527 0.000 0.000 0.298 77 F C 2.237 178.042 175.800 0.009 0.000 1.105 77 F CA 1.667 59.692 58.000 0.042 0.000 1.239 77 F CB -0.263 38.764 39.000 0.044 0.000 0.991 77 F HN 0.090 nan 8.300 nan 0.000 0.474 78 E N -0.578 119.600 120.200 -0.037 0.000 2.058 78 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 78 E C 1.966 178.484 176.600 -0.136 0.000 0.997 78 E CA 2.120 58.444 56.400 -0.126 0.000 0.801 78 E CB -0.376 29.302 29.700 -0.036 0.000 0.746 78 E HN 0.409 nan 8.360 nan 0.000 0.450 79 T N 1.500 115.998 114.554 -0.092 0.000 2.708 79 T HA -0.170 4.179 4.350 -0.001 0.000 0.266 79 T C 1.757 176.423 174.700 -0.057 0.000 1.037 79 T CA 1.242 63.299 62.100 -0.072 0.000 1.146 79 T CB -0.361 68.468 68.868 -0.065 0.000 0.865 79 T HN 0.136 nan 8.240 nan 0.000 0.435 80 L N 0.940 122.140 121.223 -0.037 0.000 1.989 80 L HA -0.046 4.293 4.340 -0.001 0.000 0.211 80 L C 2.213 179.030 176.870 -0.089 0.000 1.071 80 L CA 1.855 56.695 54.840 0.001 0.000 0.749 80 L CB -0.759 41.380 42.059 0.133 0.000 0.890 80 L HN 0.151 nan 8.230 nan 0.000 0.431 81 M N -1.458 118.013 119.600 -0.215 0.000 2.132 81 M HA -0.118 4.361 4.480 -0.001 0.000 0.263 81 M C 2.293 178.491 176.300 -0.169 0.000 1.065 81 M CA 1.371 56.514 55.300 -0.261 0.000 1.122 81 M CB -1.242 31.089 32.600 -0.448 0.000 1.365 81 M HN 0.155 nan 8.290 nan 0.000 0.411 82 V N -0.515 119.311 119.914 -0.148 0.000 2.427 82 V HA -0.188 3.932 4.120 -0.001 0.000 0.248 82 V C 2.476 178.518 176.094 -0.087 0.000 1.051 82 V CA 1.620 63.850 62.300 -0.117 0.000 1.048 82 V CB -0.739 31.017 31.823 -0.111 0.000 0.666 82 V HN 0.421 nan 8.190 nan 0.000 0.456 83 S N -0.135 115.538 115.700 -0.044 0.000 2.383 83 S HA -0.050 4.419 4.470 -0.001 0.000 0.227 83 S C 1.904 176.552 174.600 0.080 0.000 1.026 83 S CA 1.241 59.477 58.200 0.060 0.000 0.981 83 S CB -0.279 63.004 63.200 0.138 0.000 0.818 83 S HN 0.451 nan 8.310 nan 0.000 0.472 84 L N 0.797 122.014 121.223 -0.009 0.000 2.083 84 L HA -0.099 4.240 4.340 -0.001 0.000 0.209 84 L C 2.359 179.202 176.870 -0.045 0.000 1.083 84 L CA 0.884 55.698 54.840 -0.043 0.000 0.752 84 L CB -0.399 41.614 42.059 -0.076 0.000 0.899 84 L HN 0.341 nan 8.230 nan 0.000 0.433 85 M N -0.737 118.830 119.600 -0.054 0.000 2.394 85 M HA -0.061 4.418 4.480 -0.001 0.000 0.264 85 M C 1.193 177.470 176.300 -0.037 0.000 1.073 85 M CA 0.722 55.985 55.300 -0.060 0.000 1.111 85 M CB -1.007 31.539 32.600 -0.089 0.000 1.401 85 M HN 0.099 nan 8.290 nan 0.000 0.448 86 R N 1.865 122.360 120.500 -0.009 0.000 2.489 86 R HA 0.096 4.435 4.340 -0.001 0.000 0.287 86 R C -2.331 174.001 176.300 0.053 0.000 1.053 86 R CA -1.292 54.809 56.100 0.002 0.000 1.036 86 R CB 0.324 30.606 30.300 -0.030 0.000 0.966 86 R HN -0.059 nan 8.270 nan 0.000 0.432 87 P HA -0.053 nan 4.420 nan 0.000 0.264 87 P C -0.423 176.923 177.300 0.077 0.000 1.193 87 P CA 0.358 63.477 63.100 0.031 0.000 0.763 87 P CB 1.012 32.723 31.700 0.019 0.000 0.810 88 A N 5.013 127.855 122.820 0.038 0.000 2.024 88 A HA -0.237 4.082 4.320 -0.001 0.000 0.220 88 A C 2.010 179.644 177.584 0.083 0.000 1.164 88 A CA 1.696 53.754 52.037 0.034 0.000 0.643 88 A CB -0.853 18.127 19.000 -0.033 0.000 0.806 88 A HN 0.654 nan 8.150 nan 0.000 0.451 89 R N -0.721 119.819 120.500 0.066 0.000 2.148 89 R HA 0.109 4.448 4.340 -0.001 0.000 0.227 89 R C 1.381 177.740 176.300 0.098 0.000 1.103 89 R CA 1.999 58.140 56.100 0.068 0.000 0.983 89 R CB -0.432 29.891 30.300 0.038 0.000 0.874 89 R HN 0.458 nan 8.270 nan 0.000 0.451 90 I N -0.570 120.072 120.570 0.121 0.000 4.187 90 I HA 0.080 4.249 4.170 -0.001 0.000 0.326 90 I C 1.319 177.566 176.117 0.217 0.000 1.302 90 I CA -0.267 61.117 61.300 0.140 0.000 1.196 90 I CB 0.082 38.124 38.000 0.071 0.000 1.095 90 I HN 0.026 nan 8.210 nan 0.000 0.411 91 F N 2.484 122.477 119.950 0.072 0.000 2.043 91 F HA -0.369 4.157 4.527 -0.002 0.000 0.297 91 F C 2.079 177.978 175.800 0.165 0.000 1.118 91 F CA 2.238 60.280 58.000 0.070 0.000 1.202 91 F CB -0.186 38.820 39.000 0.010 0.000 0.965 91 F HN 0.106 nan 8.300 nan 0.000 0.482 92 D N 0.148 120.789 120.400 0.403 0.000 2.097 92 D HA -0.135 4.504 4.640 -0.001 0.000 0.195 92 D C 2.366 178.820 176.300 0.257 0.000 0.989 92 D CA 1.559 55.743 54.000 0.307 0.000 0.827 92 D CB -0.863 40.103 40.800 0.277 0.000 0.966 92 D HN 0.379 nan 8.370 nan 0.000 0.456 93 A N 0.700 123.707 122.820 0.311 0.000 1.940 93 A HA -0.243 4.077 4.320 -0.001 0.000 0.219 93 A C 2.098 179.947 177.584 0.440 0.000 1.176 93 A CA 1.840 54.155 52.037 0.462 0.000 0.631 93 A CB -0.875 18.391 19.000 0.444 0.000 0.814 93 A HN 0.414 nan 8.150 nan 0.000 0.446 94 H N 0.005 119.211 119.070 0.227 0.000 2.333 94 H HA 0.029 4.583 4.556 -0.004 0.000 0.302 94 H C 2.203 177.500 175.328 -0.052 0.000 1.075 94 H CA 1.724 57.818 56.048 0.076 0.000 1.348 94 H CB -0.371 29.378 29.762 -0.021 0.000 1.393 94 H HN 0.367 nan 8.280 nan 0.000 0.509 95 A N 1.521 124.288 122.820 -0.089 0.000 1.933 95 A HA -0.066 4.254 4.320 -0.001 0.000 0.218 95 A C 2.870 180.435 177.584 -0.033 0.000 1.175 95 A CA 1.239 53.188 52.037 -0.146 0.000 0.628 95 A CB -0.844 18.120 19.000 -0.061 0.000 0.814 95 A HN 0.441 nan 8.150 nan 0.000 0.444 96 L N -0.779 120.489 121.223 0.074 0.000 2.141 96 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 96 L C 2.574 179.512 176.870 0.113 0.000 1.094 96 L CA 1.521 56.427 54.840 0.109 0.000 0.763 96 L CB -0.358 41.779 42.059 0.130 0.000 0.908 96 L HN 0.421 nan 8.230 nan 0.000 0.437 97 K N -0.298 120.159 120.400 0.095 0.000 2.147 97 K HA -0.187 4.132 4.320 -0.001 0.000 0.205 97 K C 1.774 178.257 176.600 -0.195 0.000 1.049 97 K CA 1.402 57.624 56.287 -0.109 0.000 0.936 97 K CB 0.060 32.150 32.500 -0.685 0.000 0.722 97 K HN 0.391 nan 8.250 nan 0.000 0.446 98 H N -1.290 117.615 119.070 -0.276 0.000 2.563 98 H HA 0.187 4.741 4.556 -0.003 0.000 0.264 98 H C 1.353 176.610 175.328 -0.117 0.000 0.957 98 H CA 0.701 56.617 56.048 -0.220 0.000 1.173 98 H CB 0.449 30.040 29.762 -0.285 0.000 1.420 98 H HN 0.248 nan 8.280 nan 0.000 0.551 99 A N -0.082 122.758 122.820 0.034 0.000 2.169 99 A HA 0.126 4.445 4.320 -0.001 0.000 0.212 99 A C 1.863 179.460 177.584 0.022 0.000 1.153 99 A CA 0.648 52.705 52.037 0.035 0.000 0.756 99 A CB -0.113 18.917 19.000 0.051 0.000 0.813 99 A HN 0.328 nan 8.150 nan 0.000 0.471 100 I N -0.617 119.951 120.570 -0.002 0.000 3.136 100 I HA 0.042 4.211 4.170 -0.001 0.000 0.262 100 I C 1.009 177.099 176.117 -0.044 0.000 1.132 100 I CA 0.043 61.334 61.300 -0.014 0.000 1.450 100 I CB 0.068 38.061 38.000 -0.012 0.000 1.315 100 I HN 0.265 nan 8.210 nan 0.000 0.460 101 K N 2.119 122.462 120.400 -0.095 0.000 2.382 101 K HA 0.388 4.707 4.320 -0.001 0.000 0.275 101 K C 0.277 176.819 176.600 -0.097 0.000 1.009 101 K CA 0.663 56.873 56.287 -0.127 0.000 0.970 101 K CB 0.659 33.014 32.500 -0.242 0.000 0.934 101 K HN 0.323 nan 8.250 nan 0.000 0.479 102 G N 1.262 110.016 108.800 -0.077 0.000 2.627 102 G HA2 0.032 3.991 3.960 -0.001 0.000 0.214 102 G HA3 0.032 3.991 3.960 -0.001 0.000 0.214 102 G C -0.710 174.170 174.900 -0.033 0.000 1.331 102 G CA -0.484 44.583 45.100 -0.054 0.000 0.891 102 G HN 1.039 nan 8.290 nan 0.000 0.539 103 A N -0.187 122.618 122.820 -0.024 0.000 2.363 103 A HA 0.949 5.269 4.320 -0.001 0.000 0.270 103 A C 1.650 179.229 177.584 -0.010 0.000 1.121 103 A CA 1.886 53.914 52.037 -0.015 0.000 0.800 103 A CB 0.274 19.266 19.000 -0.013 0.000 1.052 103 A HN 2.959 nan 8.150 nan 0.000 0.493 104 G N 0.972 109.770 108.800 -0.004 0.000 2.584 104 G HA2 0.195 4.154 3.960 -0.001 0.000 0.229 104 G HA3 0.195 4.154 3.960 -0.001 0.000 0.229 104 G C -0.152 174.755 174.900 0.011 0.000 1.320 104 G CA -0.050 45.053 45.100 0.004 0.000 0.891 104 G HN 1.843 nan 8.290 nan 0.000 0.573 105 T N -0.666 113.901 114.554 0.021 0.000 2.885 105 T HA 0.495 4.844 4.350 -0.001 0.000 0.322 105 T C -0.359 174.366 174.700 0.042 0.000 1.387 105 T CA -0.178 61.944 62.100 0.037 0.000 1.041 105 T CB 1.818 70.727 68.868 0.068 0.000 1.287 105 T HN 0.916 nan 8.240 nan 0.000 0.491 106 N N 0.812 119.543 118.700 0.051 0.000 2.801 106 N HA 0.211 4.951 4.740 -0.001 0.000 0.235 106 N C 0.731 176.296 175.510 0.091 0.000 1.069 106 N CA -0.354 52.730 53.050 0.056 0.000 0.946 106 N CB 0.529 39.046 38.487 0.049 0.000 1.212 106 N HN 0.443 nan 8.380 nan 0.000 0.509 107 E N 1.739 122.000 120.200 0.102 0.000 2.097 107 E HA -0.295 4.054 4.350 -0.001 0.000 0.196 107 E C 1.591 178.295 176.600 0.174 0.000 1.000 107 E CA 1.327 57.833 56.400 0.178 0.000 0.804 107 E CB 0.064 29.771 29.700 0.012 0.000 0.740 107 E HN 0.552 nan 8.360 nan 0.000 0.454 108 K N 0.462 120.925 120.400 0.105 0.000 1.988 108 K HA -0.213 4.107 4.320 -0.001 0.000 0.221 108 K C 1.906 178.590 176.600 0.140 0.000 1.053 108 K CA 1.955 58.305 56.287 0.106 0.000 0.959 108 K CB -0.553 31.994 32.500 0.078 0.000 0.728 108 K HN 0.039 nan 8.250 nan 0.000 0.447 109 V N 1.431 121.423 119.914 0.130 0.000 2.407 109 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 109 V C 2.357 178.536 176.094 0.143 0.000 1.055 109 V CA 1.804 64.189 62.300 0.141 0.000 1.049 109 V CB -0.531 31.357 31.823 0.108 0.000 0.662 109 V HN 0.332 nan 8.190 nan 0.000 0.455 110 L N -0.183 121.122 121.223 0.137 0.000 1.971 110 L HA -0.242 4.097 4.340 -0.001 0.000 0.215 110 L C 2.683 179.621 176.870 0.114 0.000 1.072 110 L CA 2.409 57.317 54.840 0.114 0.000 0.758 110 L CB -1.229 40.911 42.059 0.136 0.000 0.889 110 L HN 0.342 nan 8.230 nan 0.000 0.433 111 T N -1.144 113.514 114.554 0.173 0.000 2.708 111 T HA -0.245 4.104 4.350 -0.001 0.000 0.266 111 T C 1.760 176.539 174.700 0.132 0.000 1.037 111 T CA 1.637 63.835 62.100 0.163 0.000 1.146 111 T CB -0.159 68.839 68.868 0.217 0.000 0.865 111 T HN 0.368 nan 8.240 nan 0.000 0.435 112 E N 0.545 120.861 120.200 0.194 0.000 2.031 112 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 112 E C 2.175 178.910 176.600 0.224 0.000 0.994 112 E CA 1.191 57.753 56.400 0.270 0.000 0.800 112 E CB -0.226 29.674 29.700 0.332 0.000 0.752 112 E HN 0.483 nan 8.360 nan 0.000 0.447 113 I N 0.677 121.375 120.570 0.214 0.000 2.179 113 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 113 I C 2.452 178.636 176.117 0.112 0.000 1.088 113 I CA 0.884 62.300 61.300 0.193 0.000 1.357 113 I CB -0.183 37.927 38.000 0.183 0.000 1.051 113 I HN 0.192 nan 8.210 nan 0.000 0.409 114 L N 0.351 121.612 121.223 0.063 0.000 2.156 114 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 114 L C 2.716 179.578 176.870 -0.014 0.000 1.095 114 L CA 1.107 55.957 54.840 0.016 0.000 0.770 114 L CB -0.550 41.500 42.059 -0.015 0.000 0.914 114 L HN 0.217 nan 8.230 nan 0.000 0.439 115 A N -0.449 122.346 122.820 -0.043 0.000 1.930 115 A HA -0.132 4.187 4.320 -0.001 0.000 0.215 115 A C 2.448 179.928 177.584 -0.173 0.000 1.176 115 A CA 1.544 53.503 52.037 -0.130 0.000 0.632 115 A CB -0.424 18.456 19.000 -0.200 0.000 0.819 115 A HN 0.452 nan 8.150 nan 0.000 0.445 116 S N -1.404 114.219 115.700 -0.128 0.000 2.503 116 S HA 0.224 4.694 4.470 -0.001 0.000 0.217 116 S C 0.824 175.480 174.600 0.094 0.000 0.999 116 S CA -0.297 57.873 58.200 -0.049 0.000 0.914 116 S CB -0.001 63.234 63.200 0.059 0.000 0.782 116 S HN 0.281 nan 8.310 nan 0.000 0.520 117 R N 3.169 123.723 120.500 0.090 0.000 2.459 117 R HA 0.463 4.803 4.340 -0.001 0.000 0.281 117 R C 0.447 176.780 176.300 0.055 0.000 1.050 117 R CA -0.192 55.964 56.100 0.093 0.000 1.055 117 R CB 0.626 30.985 30.300 0.098 0.000 1.045 117 R HN 0.456 nan 8.270 nan 0.000 0.495 118 T N -0.470 114.117 114.554 0.054 0.000 2.899 118 T HA 0.191 4.541 4.350 -0.001 0.000 0.295 118 T C -1.671 173.049 174.700 0.033 0.000 1.033 118 T CA -1.521 60.602 62.100 0.038 0.000 1.084 118 T CB 0.991 69.882 68.868 0.038 0.000 0.979 118 T HN 0.283 nan 8.240 nan 0.000 0.532 119 P HA -0.111 nan 4.420 nan 0.000 0.217 119 P C 1.509 178.822 177.300 0.022 0.000 1.148 119 P CA 1.626 64.737 63.100 0.019 0.000 0.834 119 P CB -0.225 31.483 31.700 0.013 0.000 0.783 120 A N -0.309 122.526 122.820 0.025 0.000 1.897 120 A HA -0.181 4.139 4.320 -0.001 0.000 0.215 120 A C 2.145 179.749 177.584 0.034 0.000 1.181 120 A CA 1.442 53.495 52.037 0.027 0.000 0.620 120 A CB -1.047 17.968 19.000 0.026 0.000 0.821 120 A HN 0.161 nan 8.150 nan 0.000 0.443 121 E N -0.243 119.980 120.200 0.040 0.000 2.072 121 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 121 E C 1.962 178.596 176.600 0.056 0.000 0.985 121 E CA 1.225 57.656 56.400 0.052 0.000 0.801 121 E CB -0.244 29.492 29.700 0.060 0.000 0.750 121 E HN 0.379 nan 8.360 nan 0.000 0.452 122 V N 1.402 121.344 119.914 0.046 0.000 2.343 122 V HA -0.295 3.824 4.120 -0.001 0.000 0.247 122 V C 2.323 178.439 176.094 0.036 0.000 1.051 122 V CA 1.810 64.133 62.300 0.040 0.000 1.036 122 V CB -0.565 31.272 31.823 0.023 0.000 0.654 122 V HN 0.258 nan 8.190 nan 0.000 0.451 123 Q N -0.058 119.760 119.800 0.031 0.000 2.096 123 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 123 Q C 2.365 178.388 176.000 0.040 0.000 0.982 123 Q CA 1.944 57.764 55.803 0.028 0.000 0.850 123 Q CB -0.362 28.390 28.738 0.024 0.000 0.901 123 Q HN 0.792 nan 8.270 nan 0.000 0.422 124 N N 0.605 119.332 118.700 0.047 0.000 2.142 124 N HA -0.159 4.580 4.740 -0.001 0.000 0.186 124 N C 1.857 177.414 175.510 0.078 0.000 1.023 124 N CA 0.844 53.927 53.050 0.055 0.000 0.852 124 N CB -0.053 38.465 38.487 0.052 0.000 0.998 124 N HN 0.200 nan 8.380 nan 0.000 0.424 125 I N 1.377 122.002 120.570 0.092 0.000 2.163 125 I HA -0.256 3.913 4.170 -0.001 0.000 0.243 125 I C 2.429 178.636 176.117 0.149 0.000 1.085 125 I CA 1.191 62.570 61.300 0.133 0.000 1.347 125 I CB -0.232 37.842 38.000 0.123 0.000 1.044 125 I HN 0.151 nan 8.210 nan 0.000 0.408 126 K N 0.157 120.609 120.400 0.086 0.000 2.103 126 K HA -0.235 4.085 4.320 -0.001 0.000 0.207 126 K C 2.212 178.878 176.600 0.110 0.000 1.048 126 K CA 1.330 57.654 56.287 0.062 0.000 0.930 126 K CB -0.128 32.384 32.500 0.021 0.000 0.716 126 K HN 0.422 nan 8.250 nan 0.000 0.444 127 Q N 0.185 120.041 119.800 0.094 0.000 2.033 127 Q HA -0.086 4.253 4.340 -0.001 0.000 0.196 127 Q C 2.215 178.263 176.000 0.080 0.000 0.970 127 Q CA 1.086 56.935 55.803 0.077 0.000 0.828 127 Q CB 0.117 28.886 28.738 0.052 0.000 0.895 127 Q HN 0.119 nan 8.270 nan 0.000 0.440 128 V N 0.354 120.321 119.914 0.088 0.000 2.427 128 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 128 V C 1.971 178.087 176.094 0.036 0.000 1.051 128 V CA 1.659 63.985 62.300 0.043 0.000 1.048 128 V CB -0.679 31.181 31.823 0.062 0.000 0.666 128 V HN 0.368 nan 8.190 nan 0.000 0.456 129 Y N 0.071 120.393 120.300 0.037 0.000 2.145 129 Y HA -0.320 4.227 4.550 -0.005 0.000 0.286 129 Y C 2.517 178.451 175.900 0.057 0.000 1.145 129 Y CA 2.484 60.654 58.100 0.116 0.000 1.148 129 Y CB -0.239 38.335 38.460 0.190 0.000 0.981 129 Y HN 0.275 nan 8.280 nan 0.000 0.507 130 M N 0.578 120.353 119.600 0.292 0.000 2.065 130 M HA -0.286 4.193 4.480 -0.001 0.000 0.259 130 M C 1.983 178.308 176.300 0.041 0.000 1.069 130 M CA 2.108 57.512 55.300 0.173 0.000 1.110 130 M CB -0.549 32.118 32.600 0.112 0.000 1.328 130 M HN 0.395 nan 8.290 nan 0.000 0.405 131 Q N -0.457 119.339 119.800 -0.007 0.000 2.030 131 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 131 Q C 2.075 177.979 176.000 -0.161 0.000 0.986 131 Q CA 1.759 57.523 55.803 -0.065 0.000 0.843 131 Q CB -0.532 28.170 28.738 -0.059 0.000 0.904 131 Q HN 0.548 nan 8.270 nan 0.000 0.420 132 E N 0.034 120.036 120.200 -0.331 0.000 2.051 132 E HA -0.096 4.253 4.350 -0.001 0.000 0.189 132 E C 1.715 177.928 176.600 -0.645 0.000 0.979 132 E CA 1.095 57.139 56.400 -0.595 0.000 0.803 132 E CB 0.022 29.065 29.700 -1.096 0.000 0.761 132 E HN 0.468 nan 8.360 nan 0.000 0.451 133 Y N 0.237 120.403 120.300 -0.223 0.000 2.482 133 Y HA 0.139 4.694 4.550 0.009 0.000 0.270 133 Y C 0.973 176.814 175.900 -0.098 0.000 1.152 133 Y CA 0.151 58.097 58.100 -0.257 0.000 1.292 133 Y CB 0.291 38.348 38.460 -0.671 0.000 1.070 133 Y HN 0.046 nan 8.280 nan 0.000 0.528 134 E N -1.583 118.637 120.200 0.033 0.000 3.975 134 E HA -0.239 4.111 4.350 -0.001 0.000 0.342 134 E C 0.427 177.097 176.600 0.116 0.000 0.677 134 E CA 0.535 56.971 56.400 0.061 0.000 1.238 134 E CB -1.293 28.431 29.700 0.040 0.000 1.665 134 E HN 0.372 nan 8.360 nan 0.000 0.429 135 A N 0.662 123.607 122.820 0.208 0.000 2.269 135 A HA 0.629 4.948 4.320 -0.001 0.000 0.327 135 A C -0.234 177.514 177.584 0.273 0.000 1.112 135 A CA -0.016 52.154 52.037 0.222 0.000 0.865 135 A CB 0.893 20.034 19.000 0.235 0.000 1.227 135 A HN 0.195 nan 8.150 nan 0.000 0.498 136 N N 0.358 119.141 118.700 0.137 0.000 2.422 136 N HA 0.216 4.955 4.740 -0.001 0.000 0.264 136 N C 0.860 176.334 175.510 -0.060 0.000 1.063 136 N CA -0.645 52.438 53.050 0.054 0.000 0.959 136 N CB 0.527 39.028 38.487 0.024 0.000 1.087 136 N HN 0.538 nan 8.380 nan 0.000 0.483 137 L N 3.811 124.903 121.223 -0.217 0.000 1.997 137 L HA -0.201 4.138 4.340 -0.001 0.000 0.216 137 L C 1.985 178.687 176.870 -0.280 0.000 1.074 137 L CA 1.927 56.459 54.840 -0.514 0.000 0.763 137 L CB -1.069 40.704 42.059 -0.476 0.000 0.890 137 L HN 0.819 nan 8.230 nan 0.000 0.434 138 E N -0.994 119.106 120.200 -0.167 0.000 2.097 138 E HA -0.269 4.080 4.350 -0.001 0.000 0.196 138 E C 1.725 178.270 176.600 -0.091 0.000 1.000 138 E CA 1.577 57.909 56.400 -0.114 0.000 0.804 138 E CB -0.024 29.629 29.700 -0.078 0.000 0.740 138 E HN 0.576 nan 8.360 nan 0.000 0.454 139 D N 0.181 120.541 120.400 -0.068 0.000 2.144 139 D HA -0.146 4.493 4.640 -0.001 0.000 0.199 139 D C 1.855 178.128 176.300 -0.046 0.000 0.984 139 D CA 0.840 54.814 54.000 -0.044 0.000 0.834 139 D CB -0.020 40.769 40.800 -0.020 0.000 0.955 139 D HN 0.100 nan 8.370 nan 0.000 0.465 140 K N 0.580 120.942 120.400 -0.063 0.000 1.984 140 K HA -0.028 4.292 4.320 -0.001 0.000 0.209 140 K C 2.456 179.014 176.600 -0.071 0.000 1.046 140 K CA 0.256 56.507 56.287 -0.059 0.000 0.934 140 K CB -0.694 31.749 32.500 -0.094 0.000 0.717 140 K HN 0.186 nan 8.250 nan 0.000 0.438 141 I N 1.121 121.627 120.570 -0.106 0.000 2.151 141 I HA -0.303 3.866 4.170 -0.001 0.000 0.243 141 I C 2.442 178.507 176.117 -0.087 0.000 1.080 141 I CA 1.473 62.709 61.300 -0.106 0.000 1.339 141 I CB -0.329 37.587 38.000 -0.140 0.000 1.039 141 I HN 0.201 nan 8.210 nan 0.000 0.409 142 T N -0.559 113.945 114.554 -0.083 0.000 2.977 142 T HA -0.085 4.264 4.350 -0.001 0.000 0.271 142 T C 1.592 176.266 174.700 -0.044 0.000 1.105 142 T CA 1.406 63.466 62.100 -0.067 0.000 1.116 142 T CB -0.325 68.504 68.868 -0.064 0.000 0.878 142 T HN 0.585 nan 8.240 nan 0.000 0.509 143 G N -0.330 108.448 108.800 -0.036 0.000 2.719 143 G HA2 0.038 3.997 3.960 -0.001 0.000 0.211 143 G HA3 0.038 3.997 3.960 -0.001 0.000 0.211 143 G C 1.518 176.412 174.900 -0.011 0.000 1.140 143 G CA -0.030 45.058 45.100 -0.021 0.000 0.790 143 G HN 0.387 nan 8.290 nan 0.000 0.529 144 E N 0.436 120.630 120.200 -0.009 0.000 2.364 144 E HA 0.052 4.401 4.350 -0.001 0.000 0.196 144 E C 1.252 177.879 176.600 0.044 0.000 0.990 144 E CA 0.664 57.071 56.400 0.012 0.000 0.886 144 E CB 0.472 30.181 29.700 0.015 0.000 0.866 144 E HN 0.489 nan 8.360 nan 0.000 0.493 145 T N -1.390 113.182 114.554 0.030 0.000 2.940 145 T HA 0.625 4.974 4.350 -0.001 0.000 0.288 145 T C 0.059 174.790 174.700 0.051 0.000 1.045 145 T CA -0.748 61.403 62.100 0.084 0.000 1.018 145 T CB 2.366 71.234 68.868 0.001 0.000 1.151 145 T HN -0.011 nan 8.240 nan 0.000 0.529 146 S N -0.599 115.163 115.700 0.104 0.000 2.638 146 S HA 0.813 5.282 4.470 -0.001 0.000 0.274 146 S C 0.437 175.070 174.600 0.056 0.000 1.157 146 S CA 0.370 58.596 58.200 0.044 0.000 0.826 146 S CB 0.995 64.215 63.200 0.032 0.000 1.139 146 S HN 2.570 nan 8.310 nan 0.000 0.474 147 G N 1.746 110.527 108.800 -0.032 0.000 2.553 147 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.242 147 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.242 147 G C 0.179 174.975 174.900 -0.174 0.000 1.277 147 G CA 0.626 45.661 45.100 -0.109 0.000 0.910 147 G HN 1.156 nan 8.290 nan 0.000 0.576 148 H N -0.629 118.496 119.070 0.091 0.000 2.462 148 H HA 0.180 4.736 4.556 -0.001 0.000 0.292 148 H C 2.102 177.501 175.328 0.119 0.000 1.049 148 H CA 1.822 57.917 56.048 0.078 0.000 1.334 148 H CB -0.040 29.777 29.762 0.091 0.000 1.404 148 H HN 0.406 nan 8.280 nan 0.000 0.544 149 F N 1.797 121.812 119.950 0.108 0.000 2.031 149 F HA -0.235 4.292 4.527 0.000 0.000 0.295 149 F C 2.573 178.390 175.800 0.027 0.000 1.133 149 F CA 1.837 59.875 58.000 0.065 0.000 1.188 149 F CB -0.608 38.421 39.000 0.049 0.000 0.974 149 F HN 0.086 nan 8.300 nan 0.000 0.473 150 Q N 0.666 120.376 119.800 -0.150 0.000 2.077 150 Q HA -0.264 4.075 4.340 -0.001 0.000 0.206 150 Q C 2.446 178.341 176.000 -0.175 0.000 0.989 150 Q CA 2.534 58.202 55.803 -0.225 0.000 0.853 150 Q CB -0.330 28.349 28.738 -0.098 0.000 0.907 150 Q HN 0.547 nan 8.270 nan 0.000 0.418 151 R N 0.122 120.563 120.500 -0.099 0.000 2.115 151 R HA -0.125 4.214 4.340 -0.001 0.000 0.230 151 R C 2.154 178.419 176.300 -0.058 0.000 1.111 151 R CA 1.050 57.106 56.100 -0.072 0.000 0.976 151 R CB -0.842 29.423 30.300 -0.058 0.000 0.870 151 R HN 0.310 nan 8.270 nan 0.000 0.445 152 L N 1.634 122.832 121.223 -0.042 0.000 2.093 152 L HA 0.008 4.347 4.340 -0.001 0.000 0.208 152 L C 2.248 179.061 176.870 -0.095 0.000 1.085 152 L CA 1.349 56.171 54.840 -0.031 0.000 0.755 152 L CB -0.407 41.678 42.059 0.043 0.000 0.904 152 L HN 0.137 nan 8.230 nan 0.000 0.435 153 L N -1.878 119.228 121.223 -0.196 0.000 2.093 153 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 153 L C 2.356 179.143 176.870 -0.138 0.000 1.085 153 L CA 0.778 55.493 54.840 -0.207 0.000 0.755 153 L CB -0.675 41.180 42.059 -0.340 0.000 0.904 153 L HN 0.084 nan 8.230 nan 0.000 0.435 154 V N -1.046 118.792 119.914 -0.127 0.000 2.358 154 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 154 V C 2.436 178.492 176.094 -0.064 0.000 1.047 154 V CA 1.233 63.478 62.300 -0.091 0.000 1.035 154 V CB -0.259 31.514 31.823 -0.085 0.000 0.658 154 V HN 0.175 nan 8.190 nan 0.000 0.452 155 V N 0.100 119.982 119.914 -0.054 0.000 2.255 155 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 155 V C 2.368 178.444 176.094 -0.031 0.000 1.051 155 V CA 2.143 64.423 62.300 -0.033 0.000 1.018 155 V CB -0.537 31.274 31.823 -0.020 0.000 0.641 155 V HN 0.448 nan 8.190 nan 0.000 0.445 156 L N -1.019 120.181 121.223 -0.038 0.000 2.079 156 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 156 L C 2.416 179.266 176.870 -0.033 0.000 1.081 156 L CA 1.043 55.863 54.840 -0.033 0.000 0.752 156 L CB -0.612 41.422 42.059 -0.041 0.000 0.896 156 L HN 0.323 nan 8.230 nan 0.000 0.433 157 L N -0.183 121.012 121.223 -0.046 0.000 2.275 157 L HA -0.152 4.187 4.340 -0.001 0.000 0.215 157 L C 2.574 179.426 176.870 -0.031 0.000 1.119 157 L CA 1.486 56.299 54.840 -0.044 0.000 0.790 157 L CB -0.786 41.234 42.059 -0.065 0.000 0.919 157 L HN 0.307 nan 8.230 nan 0.000 0.443 158 Q N -0.028 119.755 119.800 -0.028 0.000 2.364 158 Q HA 0.073 4.412 4.340 -0.001 0.000 0.207 158 Q C 1.342 177.335 176.000 -0.011 0.000 0.970 158 Q CA 0.784 56.576 55.803 -0.019 0.000 0.888 158 Q CB -0.653 28.074 28.738 -0.019 0.000 0.951 158 Q HN 0.423 nan 8.270 nan 0.000 0.469 159 A N 1.818 124.632 122.820 -0.009 0.000 2.640 159 A HA -0.208 4.112 4.320 -0.001 0.000 0.300 159 A C 0.423 178.006 177.584 -0.001 0.000 1.499 159 A CA 0.916 52.952 52.037 -0.002 0.000 0.759 159 A CB -1.935 17.067 19.000 0.003 0.000 1.048 159 A HN 0.365 nan 8.150 nan 0.000 0.450 160 N N -0.813 117.884 118.700 -0.004 0.000 2.351 160 N HA 0.098 4.837 4.740 -0.001 0.000 0.254 160 N C 0.359 175.865 175.510 -0.007 0.000 1.241 160 N CA 0.148 53.195 53.050 -0.006 0.000 0.883 160 N CB 0.437 38.919 38.487 -0.009 0.000 1.202 160 N HN 0.860 nan 8.380 nan 0.000 0.512 161 R N 0.687 121.184 120.500 -0.006 0.000 2.784 161 R HA 0.026 4.365 4.340 -0.001 0.000 0.266 161 R C -0.386 175.906 176.300 -0.013 0.000 1.044 161 R CA 0.071 56.166 56.100 -0.008 0.000 1.151 161 R CB 0.481 30.780 30.300 -0.002 0.000 1.037 161 R HN -0.053 nan 8.270 nan 0.000 0.478 162 D N 2.778 123.164 120.400 -0.024 0.000 2.361 162 D HA 0.119 4.759 4.640 -0.001 0.000 0.239 162 D C -2.045 174.246 176.300 -0.015 0.000 1.200 162 D CA -0.808 53.175 54.000 -0.028 0.000 0.915 162 D CB 0.354 41.122 40.800 -0.053 0.000 1.170 162 D HN 0.469 nan 8.370 nan 0.000 0.444 163 P HA 0.161 nan 4.420 nan 0.000 0.282 163 P C -0.783 176.517 177.300 0.001 0.000 1.249 163 P CA -0.548 62.550 63.100 -0.002 0.000 0.806 163 P CB 0.829 32.528 31.700 -0.002 0.000 0.984 164 D N 1.965 122.370 120.400 0.008 0.000 2.348 164 D HA 0.316 4.956 4.640 -0.001 0.000 0.259 164 D C 1.010 177.319 176.300 0.014 0.000 1.296 164 D CA 0.645 54.654 54.000 0.015 0.000 0.931 164 D CB 0.531 41.341 40.800 0.016 0.000 1.067 164 D HN 0.542 nan 8.370 nan 0.000 0.503 165 G N 1.803 110.613 108.800 0.016 0.000 3.366 165 G HA2 0.179 4.138 3.960 -0.001 0.000 0.179 165 G HA3 0.179 4.138 3.960 -0.001 0.000 0.179 165 G C -0.190 174.723 174.900 0.021 0.000 1.143 165 G CA -0.626 44.483 45.100 0.014 0.000 0.810 165 G HN 0.238 nan 8.290 nan 0.000 0.697 166 R N 0.379 120.891 120.500 0.020 0.000 2.401 166 R HA 0.380 4.719 4.340 -0.001 0.000 0.299 166 R C -0.810 175.516 176.300 0.044 0.000 1.064 166 R CA 0.011 56.126 56.100 0.025 0.000 1.000 166 R CB 0.963 31.274 30.300 0.020 0.000 0.973 166 R HN 0.136 nan 8.270 nan 0.000 0.438 167 V N 4.175 124.119 119.914 0.049 0.000 2.394 167 V HA 0.117 4.236 4.120 -0.001 0.000 0.282 167 V C 0.417 176.556 176.094 0.075 0.000 1.031 167 V CA -0.505 61.848 62.300 0.089 0.000 0.881 167 V CB 1.463 33.330 31.823 0.073 0.000 0.982 167 V HN 0.689 nan 8.190 nan 0.000 0.451 168 E N 3.682 123.950 120.200 0.113 0.000 2.115 168 E HA 0.237 4.587 4.350 -0.001 0.000 0.282 168 E C 0.269 176.919 176.600 0.082 0.000 0.987 168 E CA -0.411 56.036 56.400 0.078 0.000 0.797 168 E CB 1.359 31.100 29.700 0.068 0.000 1.086 168 E HN 0.678 nan 8.360 nan 0.000 0.397 169 E N 3.090 123.315 120.200 0.043 0.000 2.265 169 E HA -0.165 4.184 4.350 -0.001 0.000 0.196 169 E C 1.597 178.217 176.600 0.034 0.000 0.996 169 E CA 1.470 57.883 56.400 0.022 0.000 0.832 169 E CB 0.092 29.797 29.700 0.008 0.000 0.756 169 E HN 0.707 nan 8.360 nan 0.000 0.491 170 A N 0.254 123.101 122.820 0.046 0.000 1.898 170 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 170 A C 2.053 179.680 177.584 0.071 0.000 1.181 170 A CA 1.003 53.068 52.037 0.047 0.000 0.620 170 A CB -0.484 18.540 19.000 0.039 0.000 0.819 170 A HN 0.308 nan 8.150 nan 0.000 0.442 171 L N -0.113 121.171 121.223 0.103 0.000 2.056 171 L HA -0.074 4.265 4.340 -0.001 0.000 0.207 171 L C 2.351 179.347 176.870 0.209 0.000 1.078 171 L CA 1.705 56.642 54.840 0.162 0.000 0.749 171 L CB -0.520 41.650 42.059 0.185 0.000 0.901 171 L HN 0.135 nan 8.230 nan 0.000 0.433 172 V N -0.205 119.794 119.914 0.142 0.000 2.324 172 V HA -0.339 3.780 4.120 -0.001 0.000 0.250 172 V C 2.620 178.724 176.094 0.017 0.000 1.060 172 V CA 2.189 64.451 62.300 -0.062 0.000 1.042 172 V CB -0.561 31.176 31.823 -0.142 0.000 0.650 172 V HN 0.574 nan 8.190 nan 0.000 0.450 173 E N -0.525 119.700 120.200 0.042 0.000 2.072 173 E HA -0.192 4.157 4.350 -0.001 0.000 0.190 173 E C 2.407 179.052 176.600 0.075 0.000 0.982 173 E CA 0.822 57.250 56.400 0.047 0.000 0.803 173 E CB -0.019 29.700 29.700 0.032 0.000 0.755 173 E HN 0.414 nan 8.360 nan 0.000 0.453 174 K N 0.605 121.059 120.400 0.090 0.000 2.002 174 K HA -0.172 4.148 4.320 -0.001 0.000 0.209 174 K C 1.675 178.356 176.600 0.135 0.000 1.048 174 K CA 1.677 58.024 56.287 0.101 0.000 0.930 174 K CB -0.090 32.468 32.500 0.097 0.000 0.714 174 K HN 0.096 nan 8.250 nan 0.000 0.438 175 D N 0.282 120.780 120.400 0.162 0.000 2.104 175 D HA -0.149 4.490 4.640 -0.001 0.000 0.194 175 D C 1.725 178.165 176.300 0.234 0.000 0.994 175 D CA 1.390 55.514 54.000 0.206 0.000 0.830 175 D CB -0.228 40.724 40.800 0.254 0.000 0.959 175 D HN 0.262 nan 8.370 nan 0.000 0.452 176 A N 0.666 123.611 122.820 0.209 0.000 1.902 176 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 176 A C 2.112 179.868 177.584 0.286 0.000 1.181 176 A CA 1.301 53.501 52.037 0.272 0.000 0.623 176 A CB -0.446 18.663 19.000 0.183 0.000 0.818 176 A HN 0.091 nan 8.150 nan 0.000 0.443 177 Q N -0.531 119.390 119.800 0.200 0.000 2.167 177 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 177 Q C 2.330 178.474 176.000 0.241 0.000 0.970 177 Q CA 1.736 57.664 55.803 0.209 0.000 0.855 177 Q CB -0.515 28.306 28.738 0.138 0.000 0.911 177 Q HN 0.661 nan 8.270 nan 0.000 0.438 178 V N -1.008 119.035 119.914 0.216 0.000 2.591 178 V HA -0.104 4.015 4.120 -0.001 0.000 0.249 178 V C 1.997 178.220 176.094 0.215 0.000 1.053 178 V CA 0.951 63.366 62.300 0.192 0.000 1.068 178 V CB -0.319 31.608 31.823 0.174 0.000 0.689 178 V HN 0.241 nan 8.190 nan 0.000 0.462 179 L N -0.860 120.553 121.223 0.317 0.000 2.156 179 L HA -0.018 4.321 4.340 -0.001 0.000 0.208 179 L C 2.448 179.489 176.870 0.284 0.000 1.095 179 L CA 1.827 56.879 54.840 0.353 0.000 0.770 179 L CB -0.740 41.628 42.059 0.516 0.000 0.914 179 L HN 0.496 nan 8.230 nan 0.000 0.439 180 F N 1.521 121.632 119.950 0.269 0.000 2.065 180 F HA -0.272 4.254 4.527 -0.001 0.000 0.298 180 F C 2.541 178.300 175.800 -0.069 0.000 1.112 180 F CA 1.717 59.766 58.000 0.082 0.000 1.212 180 F CB -0.291 38.663 39.000 -0.077 0.000 0.975 180 F HN -0.143 nan 8.300 nan 0.000 0.476 181 R N 0.401 120.714 120.500 -0.312 0.000 2.075 181 R HA 0.031 4.370 4.340 -0.001 0.000 0.232 181 R C 2.482 178.529 176.300 -0.422 0.000 1.126 181 R CA 1.483 57.336 56.100 -0.412 0.000 0.963 181 R CB -1.189 29.021 30.300 -0.150 0.000 0.858 181 R HN 0.395 nan 8.270 nan 0.000 0.435 182 A N -0.155 122.409 122.820 -0.426 0.000 2.014 182 A HA 0.039 4.358 4.320 -0.001 0.000 0.218 182 A C 2.290 179.101 177.584 -1.288 0.000 1.163 182 A CA 1.424 53.077 52.037 -0.639 0.000 0.652 182 A CB -0.993 17.735 19.000 -0.454 0.000 0.808 182 A HN 0.424 nan 8.150 nan 0.000 0.449 183 G N -0.229 107.749 108.800 -1.370 0.000 2.418 183 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.217 183 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.217 183 G C 1.345 175.852 174.900 -0.654 0.000 1.158 183 G CA 0.939 45.327 45.100 -1.187 0.000 0.771 183 G HN 0.460 nan 8.290 nan 0.000 0.545 184 E N 0.330 120.196 120.200 -0.556 0.000 2.204 184 E HA 0.020 4.369 4.350 -0.001 0.000 0.194 184 E C 2.337 178.738 176.600 -0.332 0.000 0.989 184 E CA 0.367 56.520 56.400 -0.411 0.000 0.824 184 E CB -0.154 29.247 29.700 -0.499 0.000 0.756 184 E HN 0.431 nan 8.360 nan 0.000 0.477 185 L N 0.578 121.561 121.223 -0.400 0.000 2.612 185 L HA 0.078 4.417 4.340 -0.001 0.000 0.230 185 L C 0.226 176.947 176.870 -0.249 0.000 1.140 185 L CA -0.007 54.668 54.840 -0.275 0.000 0.896 185 L CB 0.023 41.951 42.059 -0.218 0.000 1.065 185 L HN -0.080 nan 8.230 nan 0.000 0.447 186 K N -0.782 119.422 120.400 -0.327 0.000 3.192 186 K HA -0.229 4.090 4.320 -0.001 0.000 0.278 186 K C -0.381 176.208 176.600 -0.018 0.000 1.164 186 K CA 0.728 56.925 56.287 -0.150 0.000 0.816 186 K CB -2.092 30.374 32.500 -0.057 0.000 1.256 186 K HN 0.530 nan 8.250 nan 0.000 0.497 187 W N -1.898 119.326 121.300 -0.127 0.000 4.973 187 W HA -0.259 4.400 4.660 -0.001 0.000 0.350 187 W C 1.433 177.972 176.519 0.034 0.000 1.280 187 W CA 0.718 57.953 57.345 -0.184 0.000 0.854 187 W CB -2.094 27.186 29.460 -0.300 0.000 2.367 187 W HN 0.463 nan 8.180 nan 0.000 1.511 188 G N -0.738 108.119 108.800 0.095 0.000 2.430 188 G HA2 0.244 4.203 3.960 -0.001 0.000 0.216 188 G HA3 0.244 4.203 3.960 -0.001 0.000 0.216 188 G C 0.695 175.644 174.900 0.082 0.000 1.146 188 G CA 1.533 46.678 45.100 0.074 0.000 0.793 188 G HN 0.385 nan 8.290 nan 0.000 0.537 189 T N -4.340 110.280 114.554 0.110 0.000 2.762 189 T HA 0.443 4.793 4.350 -0.001 0.000 0.301 189 T C -0.644 174.129 174.700 0.122 0.000 1.299 189 T CA -0.106 62.037 62.100 0.071 0.000 1.005 189 T CB 1.844 70.723 68.868 0.019 0.000 1.377 189 T HN -0.017 nan 8.240 nan 0.000 0.504 190 D N 0.285 120.689 120.400 0.005 0.000 2.746 190 D HA -0.140 4.499 4.640 -0.001 0.000 0.236 190 D C 0.669 176.827 176.300 -0.236 0.000 1.129 190 D CA 0.755 54.738 54.000 -0.030 0.000 0.691 190 D CB -0.400 40.433 40.800 0.055 0.000 1.077 190 D HN 0.746 nan 8.370 nan 0.000 0.432 191 E N 0.255 120.190 120.200 -0.441 0.000 2.106 191 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 191 E C 1.857 177.874 176.600 -0.972 0.000 0.984 191 E CA 1.159 56.855 56.400 -1.173 0.000 0.806 191 E CB 0.033 29.124 29.700 -1.017 0.000 0.750 191 E HN 0.497 nan 8.360 nan 0.000 0.458 192 E N -0.103 119.858 120.200 -0.399 0.000 2.130 192 E HA -0.229 4.121 4.350 -0.001 0.000 0.196 192 E C 1.460 177.945 176.600 -0.191 0.000 0.998 192 E CA 1.651 57.940 56.400 -0.185 0.000 0.806 192 E CB 0.087 29.753 29.700 -0.057 0.000 0.738 192 E HN 0.198 nan 8.360 nan 0.000 0.459 193 T N 0.345 114.778 114.554 -0.202 0.000 2.851 193 T HA -0.104 4.245 4.350 -0.001 0.000 0.262 193 T C 1.351 176.075 174.700 0.040 0.000 1.043 193 T CA 1.199 63.268 62.100 -0.051 0.000 1.140 193 T CB -0.290 68.595 68.868 0.029 0.000 0.872 193 T HN 0.391 nan 8.240 nan 0.000 0.446 194 F N 0.621 120.647 119.950 0.126 0.000 2.615 194 F HA 0.398 4.924 4.527 -0.001 0.000 0.297 194 F C 1.632 177.508 175.800 0.128 0.000 1.124 194 F CA -0.371 57.736 58.000 0.178 0.000 1.451 194 F CB -1.031 38.155 39.000 0.309 0.000 1.103 194 F HN 0.085 nan 8.300 nan 0.000 0.569 195 I N 0.568 121.119 120.570 -0.030 0.000 2.353 195 I HA -0.196 3.973 4.170 -0.001 0.000 0.248 195 I C 2.180 178.331 176.117 0.058 0.000 1.119 195 I CA 1.397 62.721 61.300 0.040 0.000 1.417 195 I CB -0.642 37.327 38.000 -0.052 0.000 1.078 195 I HN 0.182 nan 8.210 nan 0.000 0.421 196 T N 1.225 115.801 114.554 0.036 0.000 2.708 196 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 196 T C 1.899 176.637 174.700 0.063 0.000 1.037 196 T CA 1.412 63.533 62.100 0.034 0.000 1.146 196 T CB -0.195 68.684 68.868 0.019 0.000 0.865 196 T HN 0.192 nan 8.240 nan 0.000 0.435 197 I N 0.453 121.091 120.570 0.113 0.000 2.163 197 I HA -0.078 4.092 4.170 -0.001 0.000 0.240 197 I C 2.249 178.451 176.117 0.142 0.000 1.081 197 I CA 1.206 62.590 61.300 0.142 0.000 1.353 197 I CB -0.282 37.849 38.000 0.218 0.000 1.054 197 I HN 0.145 nan 8.210 nan 0.000 0.407 198 L N 0.050 121.377 121.223 0.173 0.000 2.156 198 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 198 L C 2.504 179.429 176.870 0.093 0.000 1.095 198 L CA 1.295 56.227 54.840 0.152 0.000 0.770 198 L CB -0.797 41.360 42.059 0.164 0.000 0.914 198 L HN 0.318 nan 8.230 nan 0.000 0.439 199 G N -1.044 107.800 108.800 0.073 0.000 2.453 199 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.215 199 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.215 199 G C 1.660 176.572 174.900 0.021 0.000 1.147 199 G CA 1.116 46.238 45.100 0.037 0.000 0.802 199 G HN 0.414 nan 8.290 nan 0.000 0.535 200 T N -1.998 112.567 114.554 0.019 0.000 2.990 200 T HA 0.291 4.641 4.350 -0.001 0.000 0.249 200 T C 1.163 175.851 174.700 -0.020 0.000 1.039 200 T CA -0.443 61.655 62.100 -0.003 0.000 1.036 200 T CB 0.279 69.141 68.868 -0.010 0.000 0.994 200 T HN -0.034 nan 8.240 nan 0.000 0.489 201 R N 3.144 123.634 120.500 -0.017 0.000 2.641 201 R HA 0.391 4.730 4.340 -0.001 0.000 0.269 201 R C 0.821 177.108 176.300 -0.022 0.000 1.074 201 R CA 0.109 56.171 56.100 -0.063 0.000 1.133 201 R CB 0.567 30.847 30.300 -0.035 0.000 1.029 201 R HN 0.614 nan 8.270 nan 0.000 0.488 202 S N -0.059 115.628 115.700 -0.022 0.000 2.580 202 S HA -0.015 4.455 4.470 -0.001 0.000 0.261 202 S C 1.568 176.177 174.600 0.015 0.000 1.366 202 S CA -0.779 57.425 58.200 0.007 0.000 0.996 202 S CB 0.436 63.648 63.200 0.020 0.000 0.902 202 S HN 0.357 nan 8.310 nan 0.000 0.566 203 V N 1.460 121.375 119.914 0.002 0.000 2.548 203 V HA -0.129 3.990 4.120 -0.001 0.000 0.249 203 V C 2.898 178.964 176.094 -0.046 0.000 1.055 203 V CA 1.902 64.188 62.300 -0.022 0.000 1.065 203 V CB -1.388 30.433 31.823 -0.003 0.000 0.681 203 V HN 1.070 nan 8.190 nan 0.000 0.462 204 S N 0.033 115.726 115.700 -0.012 0.000 2.383 204 S HA -0.289 4.180 4.470 -0.001 0.000 0.227 204 S C 1.968 176.545 174.600 -0.038 0.000 1.026 204 S CA 1.779 59.967 58.200 -0.019 0.000 0.981 204 S CB -0.680 62.522 63.200 0.004 0.000 0.818 204 S HN 0.777 nan 8.310 nan 0.000 0.472 205 H N 1.388 120.405 119.070 -0.089 0.000 2.357 205 H HA 0.187 4.742 4.556 -0.001 0.000 0.301 205 H C 1.892 177.114 175.328 -0.175 0.000 1.082 205 H CA 1.769 57.760 56.048 -0.095 0.000 1.342 205 H CB -0.311 29.414 29.762 -0.062 0.000 1.389 205 H HN 0.340 nan 8.280 nan 0.000 0.511 206 L N -0.151 120.955 121.223 -0.195 0.000 2.156 206 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 206 L C 2.594 178.875 176.870 -0.983 0.000 1.095 206 L CA 0.934 55.437 54.840 -0.561 0.000 0.770 206 L CB -0.259 41.520 42.059 -0.467 0.000 0.914 206 L HN 0.279 nan 8.230 nan 0.000 0.439 207 R N -0.338 119.817 120.500 -0.575 0.000 2.120 207 R HA -0.158 4.181 4.340 -0.001 0.000 0.234 207 R C 2.365 178.539 176.300 -0.210 0.000 1.123 207 R CA 0.977 56.874 56.100 -0.339 0.000 0.975 207 R CB -0.214 30.014 30.300 -0.120 0.000 0.866 207 R HN 0.119 nan 8.270 nan 0.000 0.446 208 R N 0.477 120.834 120.500 -0.239 0.000 2.075 208 R HA -0.059 4.280 4.340 -0.001 0.000 0.232 208 R C 2.061 178.271 176.300 -0.151 0.000 1.126 208 R CA 1.024 57.021 56.100 -0.172 0.000 0.963 208 R CB -0.489 29.689 30.300 -0.205 0.000 0.858 208 R HN 0.002 nan 8.270 nan 0.000 0.435 209 V N 0.292 120.065 119.914 -0.235 0.000 2.261 209 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 209 V C 1.930 178.113 176.094 0.150 0.000 1.047 209 V CA 1.828 64.066 62.300 -0.104 0.000 1.015 209 V CB -0.566 31.178 31.823 -0.131 0.000 0.642 209 V HN 0.171 nan 8.190 nan 0.000 0.446 210 F N 0.516 120.489 119.950 0.038 0.000 2.171 210 F HA -0.105 4.421 4.527 -0.002 0.000 0.300 210 F C 2.324 178.193 175.800 0.114 0.000 1.090 210 F CA 0.852 58.892 58.000 0.066 0.000 1.293 210 F CB -1.313 37.688 39.000 0.002 0.000 1.013 210 F HN 0.241 nan 8.300 nan 0.000 0.486 211 D N 0.334 120.866 120.400 0.220 0.000 2.097 211 D HA -0.164 4.475 4.640 -0.001 0.000 0.195 211 D C 2.231 178.603 176.300 0.119 0.000 0.989 211 D CA 1.279 55.361 54.000 0.137 0.000 0.827 211 D CB -0.318 40.521 40.800 0.066 0.000 0.966 211 D HN 0.116 nan 8.370 nan 0.000 0.456 212 K N 0.077 120.539 120.400 0.103 0.000 2.026 212 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 212 K C 2.212 178.867 176.600 0.093 0.000 1.048 212 K CA 0.952 57.279 56.287 0.066 0.000 0.929 212 K CB -0.739 31.791 32.500 0.050 0.000 0.713 212 K HN 0.138 nan 8.250 nan 0.000 0.439 213 Y N 0.775 121.121 120.300 0.077 0.000 2.081 213 Y HA -0.331 4.219 4.550 -0.001 0.000 0.280 213 Y C 2.236 178.171 175.900 0.059 0.000 1.163 213 Y CA 2.711 60.875 58.100 0.106 0.000 1.135 213 Y CB -0.520 38.069 38.460 0.214 0.000 0.970 213 Y HN 0.242 nan 8.280 nan 0.000 0.498 214 M N 0.225 119.989 119.600 0.274 0.000 2.149 214 M HA -0.183 4.296 4.480 -0.001 0.000 0.261 214 M C 1.997 178.277 176.300 -0.033 0.000 1.064 214 M CA 2.704 58.092 55.300 0.146 0.000 1.102 214 M CB -0.743 31.955 32.600 0.162 0.000 1.369 214 M HN 0.401 nan 8.290 nan 0.000 0.408 215 T N -1.763 112.763 114.554 -0.047 0.000 2.995 215 T HA 0.020 4.370 4.350 -0.001 0.000 0.269 215 T C 1.682 176.267 174.700 -0.192 0.000 1.091 215 T CA 1.359 63.399 62.100 -0.099 0.000 1.128 215 T CB -0.787 68.041 68.868 -0.067 0.000 0.891 215 T HN 0.514 nan 8.240 nan 0.000 0.492 216 I N 1.954 122.345 120.570 -0.299 0.000 2.296 216 I HA -0.059 4.111 4.170 -0.001 0.000 0.242 216 I C 3.031 178.784 176.117 -0.607 0.000 1.087 216 I CA 1.331 62.328 61.300 -0.505 0.000 1.393 216 I CB -0.219 37.361 38.000 -0.699 0.000 1.093 216 I HN 0.398 nan 8.210 nan 0.000 0.421 217 S N 0.038 115.384 115.700 -0.591 0.000 2.388 217 S HA 0.094 4.563 4.470 -0.001 0.000 0.223 217 S C 1.827 176.310 174.600 -0.195 0.000 1.034 217 S CA 0.925 58.938 58.200 -0.311 0.000 0.963 217 S CB 0.226 63.282 63.200 -0.241 0.000 0.827 217 S HN 0.606 nan 8.310 nan 0.000 0.481 218 G N -0.111 108.553 108.800 -0.227 0.000 2.176 218 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.232 218 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.232 218 G C -0.093 174.565 174.900 -0.404 0.000 0.986 218 G CA 0.222 45.130 45.100 -0.319 0.000 0.643 218 G HN 0.530 nan 8.290 nan 0.000 0.522 219 F N 0.444 120.429 119.950 0.059 0.000 2.577 219 F HA 0.703 5.229 4.527 -0.001 0.000 0.318 219 F C 0.278 176.235 175.800 0.262 0.000 1.065 219 F CA -1.207 56.873 58.000 0.133 0.000 0.929 219 F CB 1.394 40.489 39.000 0.159 0.000 1.237 219 F HN -0.153 nan 8.300 nan 0.000 0.468 220 Q N 2.002 122.070 119.800 0.446 0.000 2.288 220 Q HA 0.235 4.574 4.340 -0.001 0.000 0.254 220 Q C 1.431 177.562 176.000 0.219 0.000 0.932 220 Q CA -0.009 55.962 55.803 0.280 0.000 0.902 220 Q CB 1.743 30.571 28.738 0.149 0.000 1.203 220 Q HN 0.875 nan 8.270 nan 0.000 0.415 221 I N 2.107 122.619 120.570 -0.095 0.000 2.236 221 I HA -0.374 3.795 4.170 -0.001 0.000 0.249 221 I C 1.043 177.011 176.117 -0.249 0.000 1.102 221 I CA 1.581 62.620 61.300 -0.434 0.000 1.365 221 I CB 0.407 37.836 38.000 -0.953 0.000 1.051 221 I HN 0.659 nan 8.210 nan 0.000 0.420 222 E N 0.463 120.525 120.200 -0.231 0.000 2.208 222 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 222 E C 1.904 178.448 176.600 -0.094 0.000 0.988 222 E CA 0.890 57.176 56.400 -0.190 0.000 0.828 222 E CB -0.078 29.534 29.700 -0.147 0.000 0.763 222 E HN 0.559 nan 8.360 nan 0.000 0.478 223 E N -0.028 120.156 120.200 -0.027 0.000 2.268 223 E HA -0.103 4.246 4.350 -0.001 0.000 0.195 223 E C 1.300 177.851 176.600 -0.082 0.000 0.995 223 E CA 1.409 57.791 56.400 -0.030 0.000 0.836 223 E CB -0.100 29.624 29.700 0.041 0.000 0.763 223 E HN 0.304 nan 8.360 nan 0.000 0.491 224 T N -0.969 113.590 114.554 0.009 0.000 3.324 224 T HA 0.274 4.623 4.350 -0.001 0.000 0.250 224 T C 0.342 175.112 174.700 0.116 0.000 1.059 224 T CA -0.059 62.090 62.100 0.083 0.000 0.951 224 T CB -0.468 68.588 68.868 0.313 0.000 1.030 224 T HN -0.080 nan 8.240 nan 0.000 0.576 225 I N 0.988 121.549 120.570 -0.016 0.000 2.586 225 I HA 0.314 4.484 4.170 -0.001 0.000 0.288 225 I C -1.269 174.801 176.117 -0.077 0.000 1.147 225 I CA -1.032 60.233 61.300 -0.059 0.000 1.047 225 I CB 2.194 40.072 38.000 -0.203 0.000 1.244 225 I HN -0.023 nan 8.210 nan 0.000 0.429 226 D N 5.083 125.446 120.400 -0.062 0.000 2.317 226 D HA 0.211 4.851 4.640 -0.001 0.000 0.252 226 D C 1.273 177.518 176.300 -0.091 0.000 1.174 226 D CA -0.266 53.691 54.000 -0.071 0.000 0.866 226 D CB 1.093 41.858 40.800 -0.057 0.000 1.127 226 D HN 0.560 nan 8.370 nan 0.000 0.467 227 R N 3.619 124.053 120.500 -0.111 0.000 2.070 227 R HA -0.162 4.177 4.340 -0.001 0.000 0.227 227 R C 1.866 178.069 176.300 -0.161 0.000 1.147 227 R CA 1.521 57.533 56.100 -0.147 0.000 0.924 227 R CB -0.802 29.383 30.300 -0.192 0.000 0.827 227 R HN 0.574 nan 8.270 nan 0.000 0.431 228 E N 1.456 121.549 120.200 -0.177 0.000 2.049 228 E HA -0.205 4.144 4.350 -0.001 0.000 0.198 228 E C 1.369 177.907 176.600 -0.102 0.000 1.007 228 E CA 1.666 57.972 56.400 -0.157 0.000 0.809 228 E CB -0.415 29.209 29.700 -0.126 0.000 0.749 228 E HN 0.431 nan 8.360 nan 0.000 0.450 229 T N -0.862 113.643 114.554 -0.082 0.000 3.092 229 T HA 0.193 4.542 4.350 -0.001 0.000 0.374 229 T C 0.664 175.322 174.700 -0.069 0.000 1.190 229 T CA -0.095 61.967 62.100 -0.063 0.000 1.021 229 T CB 0.730 69.570 68.868 -0.046 0.000 1.556 229 T HN 0.184 nan 8.240 nan 0.000 0.540 230 S N -1.268 114.397 115.700 -0.058 0.000 2.632 230 S HA 0.628 5.097 4.470 -0.001 0.000 0.267 230 S C 0.266 174.827 174.600 -0.065 0.000 1.193 230 S CA 0.261 58.423 58.200 -0.063 0.000 1.003 230 S CB 0.136 63.307 63.200 -0.049 0.000 1.073 230 S HN 1.579 nan 8.310 nan 0.000 0.553 231 G N 0.976 109.731 108.800 -0.074 0.000 3.190 231 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.686 231 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.686 231 G C -0.181 174.632 174.900 -0.144 0.000 1.033 231 G CA -0.370 44.684 45.100 -0.077 0.000 0.797 231 G HN 0.601 nan 8.290 nan 0.000 0.567 232 D N 0.748 121.001 120.400 -0.244 0.000 2.123 232 D HA -0.094 4.545 4.640 -0.001 0.000 0.200 232 D C 2.664 178.770 176.300 -0.322 0.000 0.976 232 D CA 1.343 55.031 54.000 -0.519 0.000 0.831 232 D CB 0.217 40.349 40.800 -1.113 0.000 0.974 232 D HN 0.396 nan 8.370 nan 0.000 0.469 233 L N 1.385 122.565 121.223 -0.071 0.000 2.093 233 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 233 L C 1.864 178.767 176.870 0.056 0.000 1.085 233 L CA 1.615 56.554 54.840 0.165 0.000 0.755 233 L CB -0.182 42.017 42.059 0.234 0.000 0.904 233 L HN -0.184 nan 8.230 nan 0.000 0.435 234 E N -0.311 119.875 120.200 -0.023 0.000 2.051 234 E HA -0.218 4.131 4.350 -0.001 0.000 0.192 234 E C 2.099 178.629 176.600 -0.117 0.000 0.991 234 E CA 1.247 57.585 56.400 -0.104 0.000 0.799 234 E CB -0.138 29.506 29.700 -0.093 0.000 0.748 234 E HN 0.186 nan 8.360 nan 0.000 0.449 235 K N 0.350 120.699 120.400 -0.085 0.000 2.063 235 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 235 K C 1.987 178.583 176.600 -0.006 0.000 1.048 235 K CA 0.774 57.026 56.287 -0.059 0.000 0.928 235 K CB -0.556 31.907 32.500 -0.061 0.000 0.713 235 K HN 0.112 nan 8.250 nan 0.000 0.442 236 L N -0.093 121.162 121.223 0.054 0.000 2.044 236 L HA -0.034 4.305 4.340 -0.001 0.000 0.205 236 L C 1.775 178.644 176.870 -0.001 0.000 1.075 236 L CA 1.309 56.217 54.840 0.112 0.000 0.747 236 L CB -0.585 41.664 42.059 0.317 0.000 0.903 236 L HN 0.016 nan 8.230 nan 0.000 0.435 237 L N -0.616 120.574 121.223 -0.055 0.000 2.013 237 L HA -0.236 4.103 4.340 -0.001 0.000 0.212 237 L C 2.463 179.191 176.870 -0.237 0.000 1.073 237 L CA 1.731 56.463 54.840 -0.180 0.000 0.753 237 L CB -1.250 40.606 42.059 -0.337 0.000 0.890 237 L HN 0.358 nan 8.230 nan 0.000 0.432 238 L N -0.842 120.250 121.223 -0.218 0.000 2.017 238 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 238 L C 2.505 179.308 176.870 -0.113 0.000 1.073 238 L CA 2.039 56.767 54.840 -0.187 0.000 0.745 238 L CB -0.970 41.001 42.059 -0.146 0.000 0.894 238 L HN 0.248 nan 8.230 nan 0.000 0.432 239 A N -1.602 121.174 122.820 -0.072 0.000 1.898 239 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 239 A C 2.313 179.722 177.584 -0.293 0.000 1.181 239 A CA 1.830 53.782 52.037 -0.143 0.000 0.620 239 A CB -0.978 17.953 19.000 -0.115 0.000 0.819 239 A HN 0.262 nan 8.150 nan 0.000 0.442 240 V N -0.439 119.365 119.914 -0.184 0.000 2.295 240 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 240 V C 2.605 178.647 176.094 -0.087 0.000 1.049 240 V CA 1.987 64.207 62.300 -0.133 0.000 1.024 240 V CB -0.652 31.136 31.823 -0.059 0.000 0.648 240 V HN 0.370 nan 8.190 nan 0.000 0.447 241 V N -0.055 119.781 119.914 -0.131 0.000 2.282 241 V HA -0.334 3.786 4.120 -0.001 0.000 0.249 241 V C 2.395 178.433 176.094 -0.094 0.000 1.057 241 V CA 2.348 64.534 62.300 -0.190 0.000 1.032 241 V CB -0.718 30.805 31.823 -0.499 0.000 0.645 241 V HN 0.570 nan 8.190 nan 0.000 0.447 242 K N -1.213 119.123 120.400 -0.108 0.000 2.155 242 K HA -0.104 4.216 4.320 -0.001 0.000 0.203 242 K C 2.132 178.704 176.600 -0.046 0.000 1.052 242 K CA 1.468 57.737 56.287 -0.030 0.000 0.948 242 K CB -0.374 32.169 32.500 0.071 0.000 0.728 242 K HN 0.442 nan 8.250 nan 0.000 0.448 243 C N 0.640 119.832 119.300 -0.180 0.000 2.450 243 C HA 0.030 4.489 4.460 -0.001 0.000 0.279 243 C C 2.430 177.405 174.990 -0.026 0.000 1.335 243 C CA 0.103 59.014 59.018 -0.178 0.000 1.749 243 C CB -0.582 26.949 27.740 -0.350 0.000 1.963 243 C HN 0.366 nan 8.230 nan 0.000 0.501 244 I N 1.216 121.808 120.570 0.037 0.000 2.226 244 I HA -0.219 3.950 4.170 -0.001 0.000 0.245 244 I C 2.644 178.839 176.117 0.130 0.000 1.100 244 I CA 1.702 63.069 61.300 0.111 0.000 1.374 244 I CB -0.293 37.834 38.000 0.211 0.000 1.057 244 I HN 0.327 nan 8.210 nan 0.000 0.413 245 R N -0.814 119.786 120.500 0.168 0.000 2.062 245 R HA 0.139 4.479 4.340 -0.001 0.000 0.226 245 R C 0.760 177.116 176.300 0.094 0.000 1.125 245 R CA 1.066 57.250 56.100 0.141 0.000 0.966 245 R CB -0.232 30.154 30.300 0.143 0.000 0.861 245 R HN 0.226 nan 8.270 nan 0.000 0.433 246 S N -0.591 115.161 115.700 0.086 0.000 2.616 246 S HA 0.183 4.653 4.470 -0.001 0.000 0.276 246 S C 0.493 175.163 174.600 0.117 0.000 1.159 246 S CA -0.713 57.545 58.200 0.096 0.000 1.000 246 S CB 1.728 64.989 63.200 0.101 0.000 1.117 246 S HN -0.034 nan 8.310 nan 0.000 0.464 247 V N 6.332 126.320 119.914 0.123 0.000 2.295 247 V HA -0.022 4.097 4.120 -0.001 0.000 0.246 247 V C -0.992 175.291 176.094 0.316 0.000 1.049 247 V CA 1.698 64.104 62.300 0.177 0.000 1.024 247 V CB -1.341 30.602 31.823 0.199 0.000 0.648 247 V HN 0.619 nan 8.190 nan 0.000 0.447 248 P HA -0.166 nan 4.420 nan 0.000 0.215 248 P C 1.699 179.161 177.300 0.270 0.000 1.153 248 P CA 2.082 65.356 63.100 0.291 0.000 0.853 248 P CB -0.135 31.674 31.700 0.183 0.000 0.788 249 A N -1.436 121.510 122.820 0.210 0.000 1.930 249 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 249 A C 2.272 179.974 177.584 0.197 0.000 1.175 249 A CA 1.409 53.555 52.037 0.181 0.000 0.627 249 A CB -1.899 17.174 19.000 0.122 0.000 0.815 249 A HN 0.170 nan 8.150 nan 0.000 0.443 250 Y N -0.357 119.965 120.300 0.036 0.000 2.128 250 Y HA -0.227 4.322 4.550 -0.002 0.000 0.284 250 Y C 1.837 177.708 175.900 -0.049 0.000 1.154 250 Y CA 1.871 59.932 58.100 -0.065 0.000 1.149 250 Y CB -0.629 37.682 38.460 -0.247 0.000 0.976 250 Y HN 0.251 nan 8.280 nan 0.000 0.505 251 F N 0.077 120.021 119.950 -0.011 0.000 2.234 251 F HA -0.041 4.485 4.527 -0.002 0.000 0.299 251 F C 2.585 178.409 175.800 0.040 0.000 1.087 251 F CA 1.050 59.006 58.000 -0.074 0.000 1.340 251 F CB -1.144 37.904 39.000 0.080 0.000 1.031 251 F HN 0.188 nan 8.300 nan 0.000 0.500 252 A N -0.198 122.812 122.820 0.317 0.000 1.877 252 A HA -0.250 4.069 4.320 -0.001 0.000 0.216 252 A C 2.202 179.999 177.584 0.356 0.000 1.186 252 A CA 1.881 54.181 52.037 0.439 0.000 0.620 252 A CB -0.898 18.367 19.000 0.442 0.000 0.822 252 A HN 0.424 nan 8.150 nan 0.000 0.443 253 E N -0.874 119.474 120.200 0.246 0.000 2.110 253 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 253 E C 1.895 178.554 176.600 0.097 0.000 0.988 253 E CA 1.542 58.027 56.400 0.143 0.000 0.804 253 E CB -0.154 29.696 29.700 0.250 0.000 0.745 253 E HN 0.539 nan 8.360 nan 0.000 0.458 254 T N 1.177 115.727 114.554 -0.008 0.000 2.708 254 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 254 T C 1.825 176.580 174.700 0.091 0.000 1.037 254 T CA 1.077 63.158 62.100 -0.030 0.000 1.146 254 T CB -0.121 68.635 68.868 -0.187 0.000 0.865 254 T HN 0.156 nan 8.240 nan 0.000 0.435 255 L N -0.441 120.871 121.223 0.149 0.000 2.056 255 L HA -0.051 4.288 4.340 -0.001 0.000 0.207 255 L C 2.363 179.336 176.870 0.172 0.000 1.078 255 L CA 1.431 56.377 54.840 0.177 0.000 0.749 255 L CB -0.532 41.661 42.059 0.225 0.000 0.901 255 L HN 0.301 nan 8.230 nan 0.000 0.433 256 Y N -0.244 120.018 120.300 -0.064 0.000 2.181 256 Y HA -0.305 4.244 4.550 -0.002 0.000 0.288 256 Y C 2.199 177.823 175.900 -0.460 0.000 1.146 256 Y CA 1.609 59.437 58.100 -0.453 0.000 1.164 256 Y CB -0.300 37.232 38.460 -1.547 0.000 0.982 256 Y HN 0.068 nan 8.280 nan 0.000 0.515 257 Y N -0.115 120.113 120.300 -0.121 0.000 2.616 257 Y HA -0.075 4.474 4.550 -0.002 0.000 0.296 257 Y C 2.638 178.463 175.900 -0.125 0.000 1.154 257 Y CA 0.927 58.938 58.100 -0.149 0.000 1.325 257 Y CB -0.515 37.916 38.460 -0.047 0.000 1.007 257 Y HN 0.292 nan 8.280 nan 0.000 0.542 258 S N -1.484 114.217 115.700 0.002 0.000 2.562 258 S HA 0.005 4.474 4.470 -0.001 0.000 0.221 258 S C 1.344 175.924 174.600 -0.033 0.000 0.975 258 S CA 0.526 58.734 58.200 0.012 0.000 0.918 258 S CB -0.216 63.011 63.200 0.046 0.000 0.772 258 S HN 0.482 nan 8.310 nan 0.000 0.531 259 M N -0.353 119.177 119.600 -0.116 0.000 2.260 259 M HA 0.360 4.839 4.480 -0.001 0.000 0.295 259 M C 0.217 176.390 176.300 -0.210 0.000 1.042 259 M CA -0.242 54.978 55.300 -0.133 0.000 1.116 259 M CB 0.423 32.955 32.600 -0.113 0.000 1.796 259 M HN 0.029 nan 8.290 nan 0.000 0.617 260 K N 2.408 122.586 120.400 -0.370 0.000 2.416 260 K HA 0.435 4.755 4.320 -0.001 0.000 0.283 260 K C 0.236 176.738 176.600 -0.163 0.000 1.037 260 K CA 1.302 57.357 56.287 -0.387 0.000 0.995 260 K CB -0.104 31.950 32.500 -0.743 0.000 0.938 260 K HN 0.334 nan 8.250 nan 0.000 0.475 261 G N 2.181 110.917 108.800 -0.107 0.000 2.655 261 G HA2 0.115 4.074 3.960 -0.001 0.000 0.680 261 G HA3 0.115 4.074 3.960 -0.001 0.000 0.680 261 G C -0.602 174.275 174.900 -0.037 0.000 1.302 261 G CA -0.575 44.497 45.100 -0.047 0.000 0.872 261 G HN 0.972 nan 8.290 nan 0.000 0.540 262 A N 0.145 122.952 122.820 -0.021 0.000 2.546 262 A HA 0.739 5.058 4.320 -0.001 0.000 0.243 262 A C 1.946 179.522 177.584 -0.014 0.000 1.063 262 A CA 2.358 54.386 52.037 -0.015 0.000 0.757 262 A CB -0.451 18.544 19.000 -0.009 0.000 0.991 262 A HN 2.950 nan 8.150 nan 0.000 0.503 263 G N 1.576 110.369 108.800 -0.012 0.000 2.693 263 G HA2 0.197 4.157 3.960 -0.001 0.000 0.226 263 G HA3 0.197 4.157 3.960 -0.001 0.000 0.226 263 G C -0.230 174.666 174.900 -0.007 0.000 1.354 263 G CA -0.140 44.956 45.100 -0.006 0.000 0.873 263 G HN 1.894 nan 8.290 nan 0.000 0.562 264 T N -0.239 114.319 114.554 0.006 0.000 2.956 264 T HA 0.506 4.855 4.350 -0.001 0.000 0.312 264 T C -1.245 173.469 174.700 0.023 0.000 1.151 264 T CA -0.160 61.950 62.100 0.017 0.000 1.024 264 T CB 2.076 70.973 68.868 0.048 0.000 1.140 264 T HN 0.808 nan 8.240 nan 0.000 0.473 265 D N 1.473 121.890 120.400 0.028 0.000 2.494 265 D HA 0.171 4.810 4.640 -0.001 0.000 0.217 265 D C 0.577 176.909 176.300 0.053 0.000 1.153 265 D CA -0.394 53.626 54.000 0.033 0.000 0.954 265 D CB 0.279 41.102 40.800 0.038 0.000 1.034 265 D HN 0.364 nan 8.370 nan 0.000 0.518 266 D N 2.002 122.433 120.400 0.053 0.000 2.219 266 D HA -0.137 4.502 4.640 -0.001 0.000 0.205 266 D C 0.884 177.229 176.300 0.076 0.000 0.970 266 D CA 0.635 54.687 54.000 0.086 0.000 0.851 266 D CB 0.462 41.273 40.800 0.018 0.000 0.943 266 D HN 0.500 nan 8.370 nan 0.000 0.488 267 D N 0.152 120.580 120.400 0.046 0.000 2.144 267 D HA -0.084 4.556 4.640 -0.001 0.000 0.199 267 D C 1.881 178.230 176.300 0.081 0.000 0.984 267 D CA 1.007 55.037 54.000 0.050 0.000 0.834 267 D CB -0.068 40.753 40.800 0.034 0.000 0.955 267 D HN 0.149 nan 8.370 nan 0.000 0.465 268 T N 0.978 115.582 114.554 0.084 0.000 2.937 268 T HA -0.044 4.305 4.350 -0.001 0.000 0.260 268 T C 1.875 176.636 174.700 0.103 0.000 1.051 268 T CA 0.054 62.216 62.100 0.103 0.000 1.141 268 T CB -0.075 68.851 68.868 0.097 0.000 0.879 268 T HN 0.016 nan 8.240 nan 0.000 0.459 269 L N 1.538 122.817 121.223 0.094 0.000 1.989 269 L HA -0.014 4.325 4.340 -0.001 0.000 0.211 269 L C 2.070 178.986 176.870 0.077 0.000 1.071 269 L CA 1.726 56.613 54.840 0.079 0.000 0.749 269 L CB -0.731 41.380 42.059 0.087 0.000 0.890 269 L HN 0.249 nan 8.230 nan 0.000 0.431 270 I N -0.748 119.894 120.570 0.121 0.000 2.142 270 I HA -0.292 3.877 4.170 -0.001 0.000 0.240 270 I C 2.757 178.944 176.117 0.117 0.000 1.078 270 I CA 1.573 62.947 61.300 0.123 0.000 1.343 270 I CB -0.427 37.665 38.000 0.153 0.000 1.046 270 I HN 0.321 nan 8.210 nan 0.000 0.405 271 R N 0.950 121.543 120.500 0.155 0.000 2.096 271 R HA -0.186 4.154 4.340 -0.001 0.000 0.240 271 R C 2.222 178.600 176.300 0.129 0.000 1.139 271 R CA 2.144 58.391 56.100 0.244 0.000 0.952 271 R CB -0.285 30.149 30.300 0.223 0.000 0.854 271 R HN 0.184 nan 8.270 nan 0.000 0.436 272 V N 0.875 120.820 119.914 0.053 0.000 2.244 272 V HA -0.279 3.840 4.120 -0.001 0.000 0.244 272 V C 2.561 178.555 176.094 -0.166 0.000 1.042 272 V CA 1.730 63.977 62.300 -0.087 0.000 1.006 272 V CB -0.503 31.329 31.823 0.014 0.000 0.641 272 V HN 0.323 nan 8.190 nan 0.000 0.446 273 M N -0.061 119.483 119.600 -0.093 0.000 2.088 273 M HA -0.171 4.308 4.480 -0.001 0.000 0.256 273 M C 2.216 178.426 176.300 -0.150 0.000 1.071 273 M CA 1.819 57.051 55.300 -0.113 0.000 1.097 273 M CB -1.393 31.157 32.600 -0.084 0.000 1.315 273 M HN 0.279 nan 8.290 nan 0.000 0.406 274 V N 0.501 120.331 119.914 -0.140 0.000 2.244 274 V HA -0.257 3.862 4.120 -0.001 0.000 0.244 274 V C 2.536 178.392 176.094 -0.397 0.000 1.042 274 V CA 2.136 64.304 62.300 -0.220 0.000 1.006 274 V CB -1.230 30.516 31.823 -0.129 0.000 0.641 274 V HN 0.606 nan 8.190 nan 0.000 0.446 275 S N 0.883 116.285 115.700 -0.497 0.000 2.383 275 S HA -0.209 4.260 4.470 -0.001 0.000 0.229 275 S C 1.761 176.125 174.600 -0.393 0.000 1.030 275 S CA 1.199 59.053 58.200 -0.577 0.000 1.002 275 S CB -0.366 62.586 63.200 -0.414 0.000 0.829 275 S HN 0.524 nan 8.310 nan 0.000 0.467 276 R N 1.489 121.772 120.500 -0.362 0.000 2.362 276 R HA 0.315 4.655 4.340 -0.001 0.000 0.227 276 R C 2.167 178.331 176.300 -0.225 0.000 0.905 276 R CA 0.725 56.638 56.100 -0.311 0.000 1.067 276 R CB -1.121 28.935 30.300 -0.406 0.000 1.078 276 R HN 0.713 nan 8.270 nan 0.000 0.516 277 S N 0.908 116.478 115.700 -0.217 0.000 2.400 277 S HA -0.142 4.327 4.470 -0.001 0.000 0.232 277 S C 1.172 175.688 174.600 -0.140 0.000 1.025 277 S CA 1.129 59.231 58.200 -0.164 0.000 0.993 277 S CB -0.035 63.073 63.200 -0.154 0.000 0.808 277 S HN 0.409 nan 8.310 nan 0.000 0.478 278 E N -0.288 119.822 120.200 -0.150 0.000 2.548 278 E HA 0.416 4.765 4.350 -0.001 0.000 0.206 278 E C 0.752 177.279 176.600 -0.122 0.000 1.005 278 E CA -0.067 56.260 56.400 -0.122 0.000 0.951 278 E CB 0.351 29.984 29.700 -0.112 0.000 1.035 278 E HN 0.581 nan 8.360 nan 0.000 0.470 279 I N 0.523 121.012 120.570 -0.135 0.000 3.632 279 I HA 0.008 4.177 4.170 -0.001 0.000 0.246 279 I C 0.613 176.653 176.117 -0.128 0.000 1.125 279 I CA 0.288 61.514 61.300 -0.124 0.000 1.519 279 I CB 0.565 38.500 38.000 -0.107 0.000 1.555 279 I HN -0.032 nan 8.210 nan 0.000 0.452 280 D N -0.034 120.297 120.400 -0.116 0.000 2.636 280 D HA 0.060 4.700 4.640 -0.001 0.000 0.270 280 D C 1.327 177.572 176.300 -0.091 0.000 1.430 280 D CA -0.242 53.705 54.000 -0.089 0.000 0.796 280 D CB -0.148 40.640 40.800 -0.019 0.000 1.117 280 D HN 0.016 nan 8.370 nan 0.000 0.480 281 L N 0.146 121.296 121.223 -0.122 0.000 2.187 281 L HA 0.023 4.362 4.340 -0.001 0.000 0.213 281 L C 1.614 178.401 176.870 -0.138 0.000 1.100 281 L CA 1.257 56.023 54.840 -0.123 0.000 0.765 281 L CB -0.439 41.540 42.059 -0.132 0.000 0.904 281 L HN 0.259 nan 8.230 nan 0.000 0.437 282 L N -1.116 120.009 121.223 -0.164 0.000 2.179 282 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 282 L C 2.080 178.668 176.870 -0.470 0.000 1.096 282 L CA 1.517 56.189 54.840 -0.279 0.000 0.779 282 L CB -0.640 41.302 42.059 -0.195 0.000 0.922 282 L HN 0.312 nan 8.230 nan 0.000 0.443 283 D N -0.519 119.745 120.400 -0.225 0.000 2.149 283 D HA -0.152 4.488 4.640 -0.001 0.000 0.201 283 D C 2.261 178.546 176.300 -0.026 0.000 0.972 283 D CA 1.505 55.446 54.000 -0.098 0.000 0.835 283 D CB 0.174 40.988 40.800 0.022 0.000 0.966 283 D HN 0.387 nan 8.370 nan 0.000 0.476 284 I N 1.084 121.652 120.570 -0.003 0.000 2.179 284 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 284 I C 2.655 178.838 176.117 0.110 0.000 1.088 284 I CA 1.059 62.421 61.300 0.102 0.000 1.357 284 I CB -0.118 37.946 38.000 0.107 0.000 1.051 284 I HN -0.149 nan 8.210 nan 0.000 0.409 285 R N -0.321 120.160 120.500 -0.031 0.000 2.105 285 R HA -0.198 4.142 4.340 -0.001 0.000 0.239 285 R C 2.243 178.627 176.300 0.141 0.000 1.135 285 R CA 1.721 57.811 56.100 -0.016 0.000 0.967 285 R CB -0.477 29.747 30.300 -0.127 0.000 0.861 285 R HN 0.559 nan 8.270 nan 0.000 0.442 286 H N -0.518 118.620 119.070 0.114 0.000 2.357 286 H HA -0.040 4.516 4.556 -0.001 0.000 0.301 286 H C 1.861 177.260 175.328 0.118 0.000 1.082 286 H CA 0.659 56.768 56.048 0.102 0.000 1.342 286 H CB 0.250 30.055 29.762 0.071 0.000 1.389 286 H HN 0.144 nan 8.280 nan 0.000 0.511 287 E N 0.528 120.884 120.200 0.260 0.000 2.152 287 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 287 E C 1.893 178.603 176.600 0.183 0.000 0.983 287 E CA 0.438 56.945 56.400 0.178 0.000 0.818 287 E CB -0.246 29.557 29.700 0.172 0.000 0.758 287 E HN 0.393 nan 8.360 nan 0.000 0.467 288 F N 2.131 122.174 119.950 0.154 0.000 2.102 288 F HA -0.176 4.351 4.527 -0.002 0.000 0.298 288 F C 2.548 178.459 175.800 0.184 0.000 1.105 288 F CA 1.455 59.622 58.000 0.278 0.000 1.239 288 F CB 0.004 39.155 39.000 0.251 0.000 0.991 288 F HN -0.101 nan 8.300 nan 0.000 0.474 289 R N 1.388 122.164 120.500 0.461 0.000 2.075 289 R HA -0.160 4.180 4.340 -0.001 0.000 0.232 289 R C 2.234 178.588 176.300 0.090 0.000 1.126 289 R CA 2.266 58.537 56.100 0.285 0.000 0.963 289 R CB -0.725 29.713 30.300 0.231 0.000 0.858 289 R HN 0.512 nan 8.270 nan 0.000 0.435 290 K N -0.616 119.809 120.400 0.041 0.000 2.001 290 K HA -0.072 4.247 4.320 -0.001 0.000 0.208 290 K C 1.629 178.124 176.600 -0.175 0.000 1.048 290 K CA 1.917 58.178 56.287 -0.044 0.000 0.932 290 K CB -0.486 31.999 32.500 -0.025 0.000 0.715 290 K HN 0.265 nan 8.250 nan 0.000 0.437 291 N N -0.089 118.415 118.700 -0.326 0.000 2.109 291 N HA -0.046 4.693 4.740 -0.001 0.000 0.188 291 N C 1.458 176.332 175.510 -1.060 0.000 1.034 291 N CA 1.138 53.745 53.050 -0.738 0.000 0.846 291 N CB -0.141 37.808 38.487 -0.895 0.000 1.010 291 N HN 0.078 nan 8.380 nan 0.000 0.425 292 F N 0.100 119.822 119.950 -0.379 0.000 2.743 292 F HA 0.377 4.903 4.527 -0.001 0.000 0.297 292 F C 1.559 177.245 175.800 -0.190 0.000 1.131 292 F CA 0.172 57.874 58.000 -0.498 0.000 1.426 292 F CB -0.207 38.163 39.000 -1.050 0.000 1.116 292 F HN -0.001 nan 8.300 nan 0.000 0.583 293 A N -0.561 122.257 122.820 -0.004 0.000 3.172 293 A HA -0.265 4.054 4.320 -0.001 0.000 0.263 293 A C 0.623 178.290 177.584 0.138 0.000 1.215 293 A CA 1.268 53.337 52.037 0.053 0.000 1.065 293 A CB -2.254 16.757 19.000 0.018 0.000 1.148 293 A HN 0.388 nan 8.150 nan 0.000 0.904 294 K N -0.110 120.437 120.400 0.246 0.000 2.400 294 K HA 0.668 4.987 4.320 -0.001 0.000 0.246 294 K C 0.066 176.924 176.600 0.429 0.000 0.995 294 K CA -0.078 56.398 56.287 0.314 0.000 0.840 294 K CB 1.977 34.712 32.500 0.392 0.000 1.293 294 K HN 0.644 nan 8.250 nan 0.000 0.445 295 S N 0.104 115.982 115.700 0.296 0.000 2.687 295 S HA 0.198 4.667 4.470 -0.001 0.000 0.283 295 S C 0.912 175.516 174.600 0.008 0.000 1.170 295 S CA -0.781 57.542 58.200 0.205 0.000 1.008 295 S CB 1.130 64.409 63.200 0.132 0.000 1.026 295 S HN 0.647 nan 8.310 nan 0.000 0.541 296 L N 1.102 122.118 121.223 -0.345 0.000 2.017 296 L HA 0.009 4.348 4.340 -0.001 0.000 0.208 296 L C 2.157 178.871 176.870 -0.261 0.000 1.073 296 L CA 1.867 56.250 54.840 -0.761 0.000 0.745 296 L CB -1.328 40.279 42.059 -0.753 0.000 0.894 296 L HN 0.898 nan 8.230 nan 0.000 0.432 297 Y N 0.832 121.007 120.300 -0.209 0.000 2.040 297 Y HA -0.419 4.130 4.550 -0.001 0.000 0.275 297 Y C 2.818 178.665 175.900 -0.089 0.000 1.171 297 Y CA 2.910 60.934 58.100 -0.126 0.000 1.123 297 Y CB -0.517 37.897 38.460 -0.076 0.000 0.963 297 Y HN 0.595 nan 8.280 nan 0.000 0.493 298 Q N -0.588 119.349 119.800 0.228 0.000 2.119 298 Q HA -0.263 4.077 4.340 -0.001 0.000 0.201 298 Q C 2.328 178.358 176.000 0.051 0.000 0.972 298 Q CA 1.883 57.778 55.803 0.154 0.000 0.847 298 Q CB -0.660 28.176 28.738 0.163 0.000 0.903 298 Q HN 0.642 nan 8.270 nan 0.000 0.433 299 M N 1.024 120.649 119.600 0.041 0.000 2.117 299 M HA -0.078 4.401 4.480 -0.001 0.000 0.262 299 M C 1.965 178.231 176.300 -0.057 0.000 1.065 299 M CA 1.540 56.859 55.300 0.032 0.000 1.114 299 M CB -0.015 32.661 32.600 0.126 0.000 1.361 299 M HN 0.245 nan 8.290 nan 0.000 0.408 300 I N -0.654 119.834 120.570 -0.136 0.000 2.315 300 I HA -0.285 3.884 4.170 -0.001 0.000 0.248 300 I C 2.479 178.472 176.117 -0.206 0.000 1.117 300 I CA 1.154 62.335 61.300 -0.198 0.000 1.404 300 I CB -0.541 37.285 38.000 -0.290 0.000 1.071 300 I HN 0.433 nan 8.210 nan 0.000 0.419 301 Q N 0.754 120.431 119.800 -0.205 0.000 2.084 301 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 301 Q C 2.153 178.102 176.000 -0.085 0.000 0.978 301 Q CA 1.453 57.157 55.803 -0.165 0.000 0.844 301 Q CB 0.049 28.735 28.738 -0.086 0.000 0.898 301 Q HN 0.468 nan 8.270 nan 0.000 0.426 302 K N -0.044 120.324 120.400 -0.054 0.000 2.167 302 K HA -0.098 4.221 4.320 -0.001 0.000 0.203 302 K C 1.176 177.758 176.600 -0.031 0.000 1.052 302 K CA 1.064 57.334 56.287 -0.028 0.000 0.956 302 K CB 0.171 32.666 32.500 -0.009 0.000 0.735 302 K HN 0.106 nan 8.250 nan 0.000 0.451 303 D N 0.049 120.422 120.400 -0.045 0.000 2.271 303 D HA -0.047 4.592 4.640 -0.001 0.000 0.206 303 D C 0.598 176.896 176.300 -0.003 0.000 0.967 303 D CA 0.703 54.686 54.000 -0.028 0.000 0.867 303 D CB 0.488 41.266 40.800 -0.036 0.000 0.960 303 D HN 0.212 nan 8.370 nan 0.000 0.509 304 T N -2.341 112.194 114.554 -0.031 0.000 2.940 304 T HA 0.728 5.077 4.350 -0.001 0.000 0.288 304 T C -0.160 174.535 174.700 -0.009 0.000 1.045 304 T CA -0.739 61.366 62.100 0.008 0.000 1.018 304 T CB 1.981 70.759 68.868 -0.150 0.000 1.151 304 T HN -0.037 nan 8.240 nan 0.000 0.529 305 S N -0.940 114.791 115.700 0.052 0.000 2.588 305 S HA 0.850 5.319 4.470 -0.001 0.000 0.275 305 S C 0.644 175.267 174.600 0.038 0.000 1.130 305 S CA -0.286 57.927 58.200 0.022 0.000 0.855 305 S CB 1.004 64.217 63.200 0.022 0.000 1.116 305 S HN 2.289 nan 8.310 nan 0.000 0.472 306 G N 1.743 110.534 108.800 -0.015 0.000 2.564 306 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.273 306 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.273 306 G C 0.122 174.976 174.900 -0.076 0.000 1.242 306 G CA 0.668 45.738 45.100 -0.050 0.000 0.951 306 G HN 0.764 nan 8.290 nan 0.000 0.564 307 D N -0.908 119.395 120.400 -0.162 0.000 2.178 307 D HA -0.063 4.576 4.640 -0.001 0.000 0.201 307 D C 1.903 178.203 176.300 -0.001 0.000 0.980 307 D CA 1.900 55.729 54.000 -0.286 0.000 0.842 307 D CB -0.174 40.077 40.800 -0.914 0.000 0.948 307 D HN 0.437 nan 8.370 nan 0.000 0.472 308 Y N 1.871 122.169 120.300 -0.004 0.000 2.181 308 Y HA -0.150 4.399 4.550 -0.002 0.000 0.288 308 Y C 2.386 178.320 175.900 0.057 0.000 1.146 308 Y CA 1.557 59.749 58.100 0.155 0.000 1.164 308 Y CB -0.265 38.253 38.460 0.095 0.000 0.982 308 Y HN -0.192 nan 8.280 nan 0.000 0.515 309 R N 0.480 120.870 120.500 -0.183 0.000 2.066 309 R HA -0.103 4.237 4.340 -0.001 0.000 0.232 309 R C 2.276 178.450 176.300 -0.209 0.000 1.131 309 R CA 1.682 57.610 56.100 -0.285 0.000 0.955 309 R CB -0.136 30.060 30.300 -0.174 0.000 0.851 309 R HN 0.250 nan 8.270 nan 0.000 0.432 310 K N -0.160 120.172 120.400 -0.113 0.000 2.148 310 K HA -0.070 4.250 4.320 -0.001 0.000 0.204 310 K C 2.030 178.603 176.600 -0.045 0.000 1.050 310 K CA 1.209 57.450 56.287 -0.077 0.000 0.942 310 K CB -0.049 32.431 32.500 -0.034 0.000 0.724 310 K HN 0.240 nan 8.250 nan 0.000 0.446 311 A N 1.280 124.107 122.820 0.011 0.000 1.897 311 A HA -0.124 4.195 4.320 -0.001 0.000 0.215 311 A C 2.033 179.581 177.584 -0.060 0.000 1.181 311 A CA 0.958 53.020 52.037 0.042 0.000 0.620 311 A CB -0.378 18.722 19.000 0.166 0.000 0.821 311 A HN 0.094 nan 8.150 nan 0.000 0.443 312 L N -0.052 121.078 121.223 -0.155 0.000 2.046 312 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 312 L C 2.447 179.189 176.870 -0.213 0.000 1.077 312 L CA 1.488 56.194 54.840 -0.224 0.000 0.747 312 L CB -0.912 40.910 42.059 -0.396 0.000 0.896 312 L HN 0.391 nan 8.230 nan 0.000 0.432 313 L N -1.640 119.432 121.223 -0.252 0.000 2.093 313 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 313 L C 2.434 179.259 176.870 -0.075 0.000 1.085 313 L CA 0.972 55.639 54.840 -0.288 0.000 0.755 313 L CB -0.462 41.350 42.059 -0.412 0.000 0.904 313 L HN 0.266 nan 8.230 nan 0.000 0.435 314 L N -0.792 120.404 121.223 -0.045 0.000 2.056 314 L HA -0.230 4.110 4.340 -0.001 0.000 0.207 314 L C 2.551 179.415 176.870 -0.009 0.000 1.078 314 L CA 0.945 55.788 54.840 0.005 0.000 0.749 314 L CB -0.466 41.599 42.059 0.010 0.000 0.901 314 L HN 0.269 nan 8.230 nan 0.000 0.433 315 L N -0.683 120.514 121.223 -0.043 0.000 2.042 315 L HA -0.316 4.023 4.340 -0.001 0.000 0.210 315 L C 2.860 179.698 176.870 -0.053 0.000 1.076 315 L CA 1.603 56.409 54.840 -0.056 0.000 0.749 315 L CB -0.454 41.559 42.059 -0.077 0.000 0.893 315 L HN 0.529 nan 8.230 nan 0.000 0.432 316 C N -0.141 119.125 119.300 -0.057 0.000 2.432 316 C HA -0.085 4.375 4.460 -0.001 0.000 0.277 316 C C 2.257 177.262 174.990 0.025 0.000 1.249 316 C CA 1.166 60.162 59.018 -0.037 0.000 1.725 316 C CB -0.990 26.717 27.740 -0.056 0.000 2.028 316 C HN 0.843 nan 8.230 nan 0.000 0.477 317 G N -0.846 108.001 108.800 0.080 0.000 2.253 317 G HA2 0.134 4.093 3.960 -0.001 0.000 0.251 317 G HA3 0.134 4.093 3.960 -0.001 0.000 0.251 317 G C 0.726 175.677 174.900 0.085 0.000 0.998 317 G CA 0.732 45.881 45.100 0.082 0.000 0.621 317 G HN 1.900 nan 8.290 nan 0.000 0.524 318 G N 0.000 108.861 108.800 0.102 0.000 5.446 318 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 318 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 318 G CA 0.000 44.999 45.100 -0.169 0.000 0.502 318 G HN 0.000 nan 8.290 nan 0.000 0.925