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 1q85_1_A DATA FIRST_RESID 2 DATA SEQUENCE RNRREVSKLL SERVLLLDGA YGTEFXKYGY DDLPEELNIK APDVVLKVHR DATA SEQUENCE SYIESGSDVI LTNTFGATRX KLRKHGLEDK LDPIVRNAVR IARRAAGEKL DATA SEQUENCE VFGDIGPTGE LPYPLGSTLF EEFYENFRET VEIXVEEGVD GIIFETFSDI DATA SEQUENCE LELKAAVLAA REVSRDVFLI AHXTFDEKGR SLTGTDPANF AITFDELDID DATA SEQUENCE ALGINCSLGP EEILPIFQEL SQYTDKFLVV EPNAGKPIVE NGKTVYPLKP DATA SEQUENCE HDFAVHIDSY YELGVNIFGG CCGTTPEHVK LFRKVLGNRK PLQRKKKRIF DATA SEQUENCE AVSSPSKLVT FDHFVVIGER INPAGRKKLW AEXQKGNEEI VIKEAKTQVE DATA SEQUENCE KGAEVLDVNF GIESQIDVRY VEKIVQTLPY VSNVPLSLDI QNVDLTERAL DATA SEQUENCE RAYPGRSLFN SAKVDEEELE XKINLLKKYG GTLIVLLXGK DVPKSFEERK DATA SEQUENCE EYFEKALKIL ERHDFSDRVI FDPGVLPLGA EGKPVEVLKT IEFISSKGFN DATA SEQUENCE TTVGLSNLSF GLPDRSYYNT AFLVLGISKG LSSAIXNPLD ETLXKTLNAT DATA SEQUENCE LVILEKKE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.327 176.300 0.046 0.000 0.893 2 R CA 0.000 56.119 56.100 0.032 0.000 0.921 2 R CB 0.000 30.314 30.300 0.024 0.000 0.687 3 N N 0.137 118.866 118.700 0.049 0.000 2.413 3 N HA 0.200 4.938 4.740 -0.003 0.000 0.266 3 N C 0.643 176.218 175.510 0.108 0.000 1.238 3 N CA -0.861 52.231 53.050 0.070 0.000 0.972 3 N CB 0.612 39.135 38.487 0.060 0.000 1.210 3 N HN 0.664 nan 8.380 nan 0.000 0.547 4 R N -0.715 119.882 120.500 0.161 0.000 2.189 4 R HA -0.006 4.332 4.340 -0.003 0.000 0.223 4 R C 1.849 178.306 176.300 0.262 0.000 1.092 4 R CA 0.788 57.073 56.100 0.308 0.000 0.989 4 R CB -0.243 30.230 30.300 0.289 0.000 0.876 4 R HN 0.618 nan 8.270 nan 0.000 0.457 5 R N 1.226 121.820 120.500 0.156 0.000 2.090 5 R HA -0.080 4.258 4.340 -0.003 0.000 0.228 5 R C 1.567 177.931 176.300 0.106 0.000 1.110 5 R CA 1.716 57.897 56.100 0.134 0.000 0.973 5 R CB 0.044 30.398 30.300 0.091 0.000 0.869 5 R HN 0.441 nan 8.270 nan 0.000 0.440 6 E N -0.286 119.957 120.200 0.071 0.000 2.047 6 E HA -0.148 4.200 4.350 -0.003 0.000 0.191 6 E C 1.997 178.590 176.600 -0.011 0.000 0.987 6 E CA 1.473 57.891 56.400 0.031 0.000 0.799 6 E CB 0.037 29.749 29.700 0.021 0.000 0.752 6 E HN 0.132 nan 8.360 nan 0.000 0.449 7 V N 1.247 121.134 119.914 -0.045 0.000 2.343 7 V HA -0.250 3.868 4.120 -0.003 0.000 0.247 7 V C 2.290 178.228 176.094 -0.259 0.000 1.051 7 V CA 1.869 64.030 62.300 -0.232 0.000 1.036 7 V CB -0.459 31.051 31.823 -0.522 0.000 0.654 7 V HN 0.190 nan 8.190 nan 0.000 0.451 8 S N -0.289 115.406 115.700 -0.008 0.000 2.382 8 S HA -0.238 4.230 4.470 -0.003 0.000 0.228 8 S C 2.011 176.667 174.600 0.094 0.000 1.027 8 S CA 1.886 60.172 58.200 0.142 0.000 0.991 8 S CB -0.300 63.191 63.200 0.484 0.000 0.823 8 S HN 0.579 nan 8.310 nan 0.000 0.469 9 K N 1.787 122.230 120.400 0.072 0.000 2.025 9 K HA -0.010 4.308 4.320 -0.003 0.000 0.207 9 K C 1.949 178.555 176.600 0.010 0.000 1.049 9 K CA 1.062 57.386 56.287 0.063 0.000 0.933 9 K CB -0.838 31.690 32.500 0.048 0.000 0.714 9 K HN 0.239 nan 8.250 nan 0.000 0.438 10 L N 0.857 122.053 121.223 -0.046 0.000 2.012 10 L HA -0.091 4.248 4.340 -0.003 0.000 0.210 10 L C 2.003 178.816 176.870 -0.095 0.000 1.073 10 L CA 1.747 56.546 54.840 -0.069 0.000 0.748 10 L CB -0.583 41.417 42.059 -0.098 0.000 0.891 10 L HN 0.318 nan 8.230 nan 0.000 0.431 11 L N -0.525 120.572 121.223 -0.210 0.000 2.083 11 L HA -0.198 4.140 4.340 -0.003 0.000 0.209 11 L C 2.638 179.473 176.870 -0.059 0.000 1.083 11 L CA 1.420 56.095 54.840 -0.275 0.000 0.752 11 L CB -0.846 40.723 42.059 -0.817 0.000 0.899 11 L HN 0.537 nan 8.230 nan 0.000 0.433 12 S N -0.787 114.947 115.700 0.057 0.000 2.442 12 S HA -0.173 4.295 4.470 -0.003 0.000 0.236 12 S C 1.596 176.266 174.600 0.118 0.000 1.007 12 S CA 1.090 59.407 58.200 0.193 0.000 0.965 12 S CB -0.257 63.072 63.200 0.215 0.000 0.773 12 S HN 0.541 nan 8.310 nan 0.000 0.504 13 E N 1.136 121.375 120.200 0.065 0.000 2.276 13 E HA 0.125 4.473 4.350 -0.003 0.000 0.193 13 E C 0.820 177.452 176.600 0.054 0.000 0.983 13 E CA 0.312 56.745 56.400 0.054 0.000 0.861 13 E CB 0.203 29.922 29.700 0.031 0.000 0.817 13 E HN 0.735 nan 8.360 nan 0.000 0.485 14 R N -0.854 119.672 120.500 0.043 0.000 2.690 14 R HA 0.367 4.705 4.340 -0.003 0.000 0.269 14 R C -1.328 175.004 176.300 0.053 0.000 1.037 14 R CA -0.780 55.351 56.100 0.052 0.000 0.877 14 R CB 0.914 31.227 30.300 0.022 0.000 1.255 14 R HN -0.201 nan 8.270 nan 0.000 0.467 15 V N 3.277 123.244 119.914 0.087 0.000 2.508 15 V HA 0.207 4.325 4.120 -0.003 0.000 0.281 15 V C 0.531 176.651 176.094 0.044 0.000 1.041 15 V CA -0.164 62.197 62.300 0.101 0.000 1.016 15 V CB 0.621 32.541 31.823 0.161 0.000 0.984 15 V HN 0.465 nan 8.190 nan 0.000 0.478 16 L N 4.877 126.118 121.223 0.031 0.000 2.375 16 L HA 0.556 4.894 4.340 -0.003 0.000 0.268 16 L C -0.347 176.540 176.870 0.029 0.000 1.058 16 L CA -0.804 54.035 54.840 -0.002 0.000 0.803 16 L CB 1.492 43.518 42.059 -0.055 0.000 1.212 16 L HN 0.437 nan 8.230 nan 0.000 0.451 17 L N 1.857 123.087 121.223 0.013 0.000 2.296 17 L HA 0.475 4.813 4.340 -0.003 0.000 0.286 17 L C -0.400 176.469 176.870 -0.001 0.000 1.023 17 L CA 0.175 55.046 54.840 0.052 0.000 0.812 17 L CB 1.221 43.322 42.059 0.069 0.000 1.223 17 L HN 0.424 nan 8.230 nan 0.000 0.421 18 L N 2.482 123.701 121.223 -0.006 0.000 2.657 18 L HA 0.442 4.780 4.340 -0.003 0.000 0.240 18 L C -0.088 176.729 176.870 -0.088 0.000 1.151 18 L CA -0.721 54.074 54.840 -0.076 0.000 0.831 18 L CB 1.004 43.014 42.059 -0.081 0.000 1.539 18 L HN 0.787 nan 8.230 nan 0.000 0.511 19 D N -1.011 119.285 120.400 -0.173 0.000 2.539 19 D HA 0.432 5.070 4.640 -0.003 0.000 0.280 19 D C 0.038 175.987 176.300 -0.585 0.000 1.208 19 D CA -0.420 53.332 54.000 -0.412 0.000 1.088 19 D CB 0.445 40.984 40.800 -0.435 0.000 1.149 19 D HN 0.520 nan 8.370 nan 0.000 0.596 20 G N -1.680 106.327 108.800 -1.322 0.000 2.890 20 G HA2 0.575 4.533 3.960 -0.003 0.000 0.189 20 G HA3 0.575 4.533 3.960 -0.003 0.000 0.189 20 G C -0.826 173.737 174.900 -0.562 0.000 1.342 20 G CA -0.467 44.174 45.100 -0.766 0.000 1.026 20 G HN 0.665 nan 8.290 nan 0.000 0.579 21 A N -1.584 121.057 122.820 -0.297 0.000 2.354 21 A HA 0.619 4.937 4.320 -0.003 0.000 0.269 21 A C -0.000 177.445 177.584 -0.232 0.000 1.109 21 A CA -0.276 51.647 52.037 -0.190 0.000 0.800 21 A CB 0.515 19.402 19.000 -0.189 0.000 1.045 21 A HN 0.603 nan 8.150 nan 0.000 0.489 22 Y N 1.664 121.790 120.300 -0.290 0.000 2.506 22 Y HA 0.176 4.724 4.550 -0.003 0.000 0.287 22 Y C 2.506 177.923 175.900 -0.806 0.000 1.147 22 Y CA 0.997 58.750 58.100 -0.578 0.000 1.241 22 Y CB -0.700 37.383 38.460 -0.628 0.000 1.279 22 Y HN 0.751 nan 8.280 nan 0.000 0.527 23 G N 0.350 108.992 108.800 -0.263 0.000 2.553 23 G HA2 -0.366 3.592 3.960 -0.003 0.000 0.218 23 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.218 23 G C 1.728 176.623 174.900 -0.007 0.000 1.195 23 G CA 2.419 47.479 45.100 -0.066 0.000 0.779 23 G HN 0.433 nan 8.290 nan 0.000 0.577 24 T N -1.087 113.455 114.554 -0.019 0.000 2.929 24 T HA -0.024 4.324 4.350 -0.003 0.000 0.271 24 T C 1.956 176.663 174.700 0.011 0.000 1.085 24 T CA 1.664 63.786 62.100 0.036 0.000 1.125 24 T CB -0.083 68.820 68.868 0.059 0.000 0.874 24 T HN 0.260 nan 8.240 nan 0.000 0.494 25 E N 0.753 120.903 120.200 -0.084 0.000 2.072 25 E HA 0.169 4.517 4.350 -0.003 0.000 0.190 25 E C 0.853 177.552 176.600 0.165 0.000 0.982 25 E CA 0.168 56.529 56.400 -0.066 0.000 0.803 25 E CB -0.300 29.277 29.700 -0.204 0.000 0.755 25 E HN 0.624 nan 8.360 nan 0.000 0.453 29 Y N 1.204 121.609 120.300 0.175 0.000 2.462 29 Y HA 0.203 4.751 4.550 -0.003 0.000 0.293 29 Y C 1.039 177.137 175.900 0.329 0.000 1.195 29 Y CA 0.746 58.974 58.100 0.212 0.000 1.276 29 Y CB 1.383 39.959 38.460 0.192 0.000 1.082 29 Y HN 0.449 nan 8.280 nan 0.000 0.514 30 G N -0.169 108.834 108.800 0.338 0.000 2.160 30 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.244 30 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.244 30 G C -0.769 174.138 174.900 0.012 0.000 1.022 30 G CA -0.318 44.876 45.100 0.156 0.000 0.741 30 G HN 0.359 nan 8.290 nan 0.000 0.508 31 Y N 0.657 121.026 120.300 0.115 0.000 2.488 31 Y HA 0.391 4.939 4.550 -0.003 0.000 0.330 31 Y C 0.526 176.485 175.900 0.098 0.000 1.013 31 Y CA -1.255 56.889 58.100 0.073 0.000 1.304 31 Y CB 1.347 39.818 38.460 0.018 0.000 1.098 31 Y HN 0.204 nan 8.280 nan 0.000 0.498 32 D N -0.925 119.562 120.400 0.144 0.000 2.325 32 D HA 0.026 4.664 4.640 -0.003 0.000 0.225 32 D C -0.444 175.928 176.300 0.121 0.000 1.096 32 D CA -0.065 54.014 54.000 0.132 0.000 0.844 32 D CB -0.152 40.695 40.800 0.078 0.000 0.925 32 D HN 0.374 nan 8.370 nan 0.000 0.513 33 D N 0.668 121.144 120.400 0.127 0.000 2.362 33 D HA 0.228 4.866 4.640 -0.003 0.000 0.238 33 D C 0.451 176.807 176.300 0.093 0.000 1.212 33 D CA -0.356 53.699 54.000 0.091 0.000 0.902 33 D CB 0.597 41.450 40.800 0.088 0.000 1.180 33 D HN 0.167 nan 8.370 nan 0.000 0.445 34 L N -0.472 120.782 121.223 0.052 0.000 2.361 34 L HA 0.309 4.647 4.340 -0.003 0.000 0.278 34 L C -1.678 175.220 176.870 0.046 0.000 1.113 34 L CA -1.061 53.802 54.840 0.038 0.000 0.849 34 L CB -0.148 41.875 42.059 -0.061 0.000 1.155 34 L HN 0.171 nan 8.230 nan 0.000 0.452 35 P HA -0.315 nan 4.420 nan 0.000 0.224 35 P C 0.953 178.303 177.300 0.084 0.000 1.153 35 P CA 1.982 65.212 63.100 0.217 0.000 0.947 35 P CB 0.278 32.169 31.700 0.319 0.000 0.790 36 E N -0.172 120.066 120.200 0.063 0.000 2.130 36 E HA -0.189 4.159 4.350 -0.003 0.000 0.196 36 E C 2.187 178.783 176.600 -0.007 0.000 0.998 36 E CA 1.189 57.608 56.400 0.031 0.000 0.806 36 E CB -0.786 28.925 29.700 0.020 0.000 0.738 36 E HN 0.501 nan 8.360 nan 0.000 0.459 37 E N 0.106 120.292 120.200 -0.024 0.000 2.051 37 E HA -0.159 4.189 4.350 -0.003 0.000 0.192 37 E C 2.047 178.612 176.600 -0.059 0.000 0.991 37 E CA 0.852 57.234 56.400 -0.029 0.000 0.799 37 E CB -0.186 29.503 29.700 -0.018 0.000 0.748 37 E HN 0.267 nan 8.360 nan 0.000 0.449 38 L N 0.982 122.132 121.223 -0.123 0.000 2.197 38 L HA -0.256 4.082 4.340 -0.003 0.000 0.215 38 L C 1.988 178.759 176.870 -0.165 0.000 1.095 38 L CA 0.993 55.701 54.840 -0.220 0.000 0.764 38 L CB -0.730 41.016 42.059 -0.523 0.000 0.897 38 L HN 0.229 nan 8.230 nan 0.000 0.436 39 N N 0.467 119.108 118.700 -0.097 0.000 2.094 39 N HA -0.222 4.516 4.740 -0.003 0.000 0.191 39 N C 1.799 177.285 175.510 -0.041 0.000 1.023 39 N CA 1.779 54.801 53.050 -0.046 0.000 0.857 39 N CB -0.081 38.401 38.487 -0.008 0.000 1.013 39 N HN 0.526 nan 8.380 nan 0.000 0.426 40 I N -1.110 119.438 120.570 -0.036 0.000 2.810 40 I HA 0.022 4.191 4.170 -0.003 0.000 0.262 40 I C 2.108 178.208 176.117 -0.028 0.000 1.131 40 I CA 0.453 61.738 61.300 -0.024 0.000 1.453 40 I CB -0.231 37.763 38.000 -0.011 0.000 1.161 40 I HN 0.005 nan 8.210 nan 0.000 0.444 41 K N 2.956 123.338 120.400 -0.031 0.000 2.044 41 K HA 0.191 4.509 4.320 -0.003 0.000 0.204 41 K C 1.171 177.754 176.600 -0.028 0.000 1.049 41 K CA 1.249 57.527 56.287 -0.015 0.000 0.945 41 K CB -0.098 32.408 32.500 0.009 0.000 0.724 41 K HN 0.274 nan 8.250 nan 0.000 0.440 42 A N 2.055 124.819 122.820 -0.093 0.000 3.248 42 A HA 0.306 4.624 4.320 -0.003 0.000 0.315 42 A C -2.042 175.405 177.584 -0.228 0.000 0.974 42 A CA -1.360 50.574 52.037 -0.173 0.000 0.939 42 A CB 0.626 19.433 19.000 -0.322 0.000 1.061 42 A HN 0.170 nan 8.150 nan 0.000 0.481 43 P HA -0.235 nan 4.420 nan 0.000 0.217 43 P C 0.896 178.128 177.300 -0.113 0.000 1.148 43 P CA 1.709 64.748 63.100 -0.103 0.000 0.828 43 P CB 0.111 31.780 31.700 -0.051 0.000 0.783 44 D N 0.434 120.752 120.400 -0.136 0.000 2.123 44 D HA -0.126 4.512 4.640 -0.003 0.000 0.196 44 D C 1.878 178.048 176.300 -0.218 0.000 0.992 44 D CA 1.158 55.073 54.000 -0.142 0.000 0.833 44 D CB -1.260 39.461 40.800 -0.131 0.000 0.954 44 D HN 0.081 nan 8.370 nan 0.000 0.455 45 V N 1.164 120.867 119.914 -0.351 0.000 2.295 45 V HA -0.241 3.877 4.120 -0.003 0.000 0.246 45 V C 3.060 179.036 176.094 -0.197 0.000 1.049 45 V CA 1.512 63.536 62.300 -0.461 0.000 1.024 45 V CB -0.612 30.736 31.823 -0.791 0.000 0.648 45 V HN 0.111 nan 8.190 nan 0.000 0.447 46 V N -0.226 119.596 119.914 -0.154 0.000 2.282 46 V HA -0.284 3.834 4.120 -0.003 0.000 0.249 46 V C 2.405 178.586 176.094 0.145 0.000 1.057 46 V CA 2.246 64.603 62.300 0.095 0.000 1.032 46 V CB -0.720 31.135 31.823 0.054 0.000 0.645 46 V HN 0.491 nan 8.190 nan 0.000 0.447 47 L N -0.155 121.127 121.223 0.097 0.000 2.046 47 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 47 L C 2.423 179.346 176.870 0.089 0.000 1.077 47 L CA 1.929 56.855 54.840 0.143 0.000 0.747 47 L CB -0.684 41.409 42.059 0.057 0.000 0.896 47 L HN 0.218 nan 8.230 nan 0.000 0.432 48 K N -1.242 119.139 120.400 -0.032 0.000 2.032 48 K HA -0.161 4.157 4.320 -0.003 0.000 0.209 48 K C 1.921 178.501 176.600 -0.032 0.000 1.048 48 K CA 1.801 58.036 56.287 -0.087 0.000 0.927 48 K CB -0.378 31.932 32.500 -0.316 0.000 0.712 48 K HN 0.241 nan 8.250 nan 0.000 0.441 49 V N 1.046 120.959 119.914 -0.001 0.000 2.407 49 V HA -0.248 3.870 4.120 -0.003 0.000 0.248 49 V C 2.191 178.242 176.094 -0.071 0.000 1.055 49 V CA 1.681 63.923 62.300 -0.097 0.000 1.049 49 V CB -0.644 31.128 31.823 -0.086 0.000 0.662 49 V HN 0.352 nan 8.190 nan 0.000 0.455 50 H N 0.392 119.586 119.070 0.206 0.000 2.353 50 H HA -0.054 4.500 4.556 -0.003 0.000 0.300 50 H C 2.582 177.984 175.328 0.123 0.000 1.090 50 H CA 1.704 57.918 56.048 0.277 0.000 1.327 50 H CB -0.080 29.828 29.762 0.244 0.000 1.383 50 H HN 0.358 nan 8.280 nan 0.000 0.508 51 R N 0.444 121.047 120.500 0.172 0.000 2.115 51 R HA -0.080 4.258 4.340 -0.003 0.000 0.226 51 R C 2.606 178.902 176.300 -0.008 0.000 1.100 51 R CA 1.194 57.336 56.100 0.070 0.000 0.980 51 R CB 0.022 30.344 30.300 0.038 0.000 0.875 51 R HN 0.333 nan 8.270 nan 0.000 0.445 52 S N -0.383 115.253 115.700 -0.107 0.000 2.399 52 S HA -0.166 4.302 4.470 -0.003 0.000 0.231 52 S C 1.779 176.220 174.600 -0.265 0.000 1.022 52 S CA 0.901 58.962 58.200 -0.233 0.000 0.983 52 S CB -0.447 62.524 63.200 -0.382 0.000 0.803 52 S HN 0.384 nan 8.310 nan 0.000 0.480 53 Y N 0.939 121.215 120.300 -0.041 0.000 2.243 53 Y HA 0.146 4.694 4.550 -0.003 0.000 0.293 53 Y C 2.560 178.451 175.900 -0.014 0.000 1.124 53 Y CA 0.313 58.386 58.100 -0.046 0.000 1.159 53 Y CB -0.142 38.287 38.460 -0.052 0.000 1.008 53 Y HN 0.204 nan 8.280 nan 0.000 0.527 54 I N 0.695 121.355 120.570 0.149 0.000 2.226 54 I HA -0.271 3.897 4.170 -0.003 0.000 0.245 54 I C 1.817 177.957 176.117 0.038 0.000 1.100 54 I CA 1.735 63.082 61.300 0.078 0.000 1.374 54 I CB -1.081 36.953 38.000 0.057 0.000 1.057 54 I HN 0.355 nan 8.210 nan 0.000 0.413 55 E N 0.128 120.338 120.200 0.018 0.000 2.338 55 E HA -0.095 4.253 4.350 -0.003 0.000 0.197 55 E C 1.888 178.481 176.600 -0.012 0.000 1.007 55 E CA 0.687 57.083 56.400 -0.006 0.000 0.849 55 E CB 0.029 29.715 29.700 -0.022 0.000 0.774 55 E HN 0.291 nan 8.360 nan 0.000 0.506 56 S N -0.888 114.813 115.700 0.001 0.000 2.575 56 S HA 0.150 4.618 4.470 -0.003 0.000 0.215 56 S C 1.189 175.799 174.600 0.018 0.000 0.966 56 S CA 0.500 58.699 58.200 -0.002 0.000 0.911 56 S CB 0.899 64.106 63.200 0.012 0.000 0.780 56 S HN 0.490 nan 8.310 nan 0.000 0.514 57 G N 1.244 110.060 108.800 0.026 0.000 2.148 57 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.203 57 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.203 57 G C 0.050 174.967 174.900 0.028 0.000 0.993 57 G CA -0.138 44.974 45.100 0.020 0.000 0.661 57 G HN 0.413 nan 8.290 nan 0.000 0.518 58 S N 0.826 116.554 115.700 0.046 0.000 2.549 58 S HA 0.320 4.788 4.470 -0.003 0.000 0.283 58 S C 0.897 175.484 174.600 -0.022 0.000 1.320 58 S CA 0.047 58.260 58.200 0.023 0.000 1.058 58 S CB 1.059 64.283 63.200 0.039 0.000 0.882 58 S HN 0.295 nan 8.310 nan 0.000 0.498 59 D N 1.034 121.400 120.400 -0.056 0.000 2.346 59 D HA 0.105 4.743 4.640 -0.003 0.000 0.206 59 D C -0.004 176.192 176.300 -0.173 0.000 1.001 59 D CA 0.754 54.698 54.000 -0.094 0.000 0.871 59 D CB 0.416 41.162 40.800 -0.089 0.000 0.943 59 D HN 0.260 nan 8.370 nan 0.000 0.518 60 V N 1.808 121.595 119.914 -0.211 0.000 2.851 60 V HA 0.398 4.516 4.120 -0.003 0.000 0.307 60 V C -0.246 175.704 176.094 -0.240 0.000 1.129 60 V CA -1.089 60.991 62.300 -0.368 0.000 0.932 60 V CB 2.589 34.005 31.823 -0.679 0.000 1.024 60 V HN -0.029 nan 8.190 nan 0.000 0.426 61 I N 1.502 121.952 120.570 -0.200 0.000 2.740 61 I HA 0.745 4.913 4.170 -0.003 0.000 0.303 61 I C -1.079 175.008 176.117 -0.051 0.000 1.044 61 I CA -0.991 60.289 61.300 -0.034 0.000 1.064 61 I CB 2.204 40.260 38.000 0.093 0.000 1.249 61 I HN 0.403 nan 8.210 nan 0.000 0.433 62 L N 3.400 124.649 121.223 0.043 0.000 2.309 62 L HA 0.443 4.781 4.340 -0.003 0.000 0.282 62 L C 0.623 177.490 176.870 -0.004 0.000 1.036 62 L CA -0.759 54.089 54.840 0.012 0.000 0.806 62 L CB 1.857 43.916 42.059 0.000 0.000 1.220 62 L HN 0.788 nan 8.230 nan 0.000 0.429 63 T N -1.193 113.361 114.554 0.001 0.000 2.932 63 T HA -0.019 4.329 4.350 -0.003 0.000 0.312 63 T C 0.439 175.118 174.700 -0.036 0.000 1.071 63 T CA -0.597 61.510 62.100 0.012 0.000 1.128 63 T CB 0.418 69.293 68.868 0.012 0.000 0.984 63 T HN 0.543 nan 8.240 nan 0.000 0.549 64 N N 1.943 120.632 118.700 -0.019 0.000 3.103 64 N HA 0.110 4.848 4.740 -0.003 0.000 0.305 64 N C 0.664 176.194 175.510 0.034 0.000 1.232 64 N CA -0.106 52.902 53.050 -0.069 0.000 1.190 64 N CB -0.535 37.949 38.487 -0.005 0.000 1.461 64 N HN 0.837 nan 8.380 nan 0.000 0.538 65 T N -2.358 112.228 114.554 0.053 0.000 3.337 65 T HA 0.081 4.429 4.350 -0.003 0.000 0.299 65 T C 1.084 175.857 174.700 0.122 0.000 0.998 65 T CA -0.558 61.588 62.100 0.077 0.000 0.948 65 T CB -1.070 67.826 68.868 0.047 0.000 1.170 65 T HN 0.225 nan 8.240 nan 0.000 0.508 66 F N 3.133 123.086 119.950 0.006 0.000 2.147 66 F HA 0.082 4.607 4.527 -0.003 0.000 0.301 66 F C 1.915 177.748 175.800 0.056 0.000 1.084 66 F CA 1.922 59.939 58.000 0.030 0.000 1.268 66 F CB -0.223 38.785 39.000 0.014 0.000 1.009 66 F HN 0.385 nan 8.300 nan 0.000 0.486 67 G N -0.907 107.971 108.800 0.129 0.000 3.502 67 G HA2 0.366 4.324 3.960 -0.003 0.000 0.267 67 G HA3 0.366 4.324 3.960 -0.003 0.000 0.267 67 G C 0.419 175.334 174.900 0.025 0.000 1.090 67 G CA 0.234 45.350 45.100 0.028 0.000 0.795 67 G HN 0.487 nan 8.290 nan 0.000 0.535 68 A N 1.466 124.306 122.820 0.034 0.000 3.135 68 A HA 0.557 4.875 4.320 -0.003 0.000 0.253 68 A C 0.900 178.510 177.584 0.043 0.000 1.638 68 A CA 0.092 52.153 52.037 0.040 0.000 1.295 68 A CB -0.810 18.217 19.000 0.044 0.000 1.106 68 A HN 0.370 nan 8.150 nan 0.000 0.648 69 T N -2.608 111.964 114.554 0.030 0.000 2.908 69 T HA 0.626 4.974 4.350 -0.003 0.000 0.290 69 T C 0.273 174.964 174.700 -0.016 0.000 1.034 69 T CA -0.897 61.208 62.100 0.009 0.000 1.010 69 T CB 1.306 70.158 68.868 -0.026 0.000 1.068 69 T HN 0.502 nan 8.240 nan 0.000 0.481 73 L N 1.414 122.696 121.223 0.099 0.000 2.083 73 L HA 0.021 4.359 4.340 -0.003 0.000 0.209 73 L C 2.393 179.332 176.870 0.114 0.000 1.083 73 L CA 1.685 56.600 54.840 0.125 0.000 0.752 73 L CB -0.314 41.782 42.059 0.062 0.000 0.899 73 L HN 0.226 nan 8.230 nan 0.000 0.433 74 R N 0.919 121.448 120.500 0.049 0.000 2.249 74 R HA -0.163 4.175 4.340 -0.003 0.000 0.230 74 R C 1.757 178.051 176.300 -0.011 0.000 1.121 74 R CA 1.154 57.262 56.100 0.013 0.000 0.997 74 R CB 0.038 30.330 30.300 -0.013 0.000 0.867 74 R HN 0.322 nan 8.270 nan 0.000 0.465 75 K N -0.888 119.497 120.400 -0.026 0.000 2.487 75 K HA -0.033 4.285 4.320 -0.003 0.000 0.192 75 K C 0.095 176.447 176.600 -0.415 0.000 1.027 75 K CA 0.581 56.754 56.287 -0.191 0.000 1.054 75 K CB 0.311 32.673 32.500 -0.230 0.000 0.824 75 K HN 0.406 nan 8.250 nan 0.000 0.510 76 H N -1.521 117.557 119.070 0.013 0.000 3.230 76 H HA 0.175 4.729 4.556 -0.003 0.000 0.259 76 H C 0.393 175.729 175.328 0.014 0.000 1.195 76 H CA 0.225 56.284 56.048 0.018 0.000 1.112 76 H CB 1.521 31.300 29.762 0.028 0.000 1.638 76 H HN 0.228 nan 8.280 nan 0.000 0.624 77 G N 1.542 110.389 108.800 0.080 0.000 2.256 77 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.272 77 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.272 77 G C 0.178 175.114 174.900 0.060 0.000 1.076 77 G CA 0.361 45.492 45.100 0.052 0.000 0.882 77 G HN 0.273 nan 8.290 nan 0.000 0.497 78 L N -0.345 120.920 121.223 0.069 0.000 3.086 78 L HA 0.284 4.622 4.340 -0.003 0.000 0.274 78 L C 1.970 178.862 176.870 0.037 0.000 1.184 78 L CA 0.959 55.830 54.840 0.053 0.000 1.002 78 L CB 0.004 42.100 42.059 0.061 0.000 1.383 78 L HN 0.567 nan 8.230 nan 0.000 0.582 79 E N 1.516 121.734 120.200 0.031 0.000 2.147 79 E HA -0.279 4.069 4.350 -0.003 0.000 0.199 79 E C 1.227 177.834 176.600 0.012 0.000 1.005 79 E CA 2.147 58.557 56.400 0.017 0.000 0.810 79 E CB 0.328 30.031 29.700 0.006 0.000 0.736 79 E HN 0.540 nan 8.360 nan 0.000 0.460 80 D N -0.425 119.982 120.400 0.012 0.000 2.363 80 D HA -0.115 4.523 4.640 -0.003 0.000 0.220 80 D C 0.977 177.283 176.300 0.011 0.000 0.994 80 D CA 0.473 54.478 54.000 0.009 0.000 0.890 80 D CB 0.034 40.838 40.800 0.007 0.000 0.906 80 D HN 0.035 nan 8.370 nan 0.000 0.530 81 K N 0.423 120.831 120.400 0.014 0.000 2.387 81 K HA 0.132 4.450 4.320 -0.003 0.000 0.198 81 K C 1.700 178.309 176.600 0.015 0.000 1.022 81 K CA -0.384 55.911 56.287 0.014 0.000 1.128 81 K CB 0.199 32.709 32.500 0.016 0.000 0.853 81 K HN 0.181 nan 8.250 nan 0.000 0.523 82 L N 1.506 122.738 121.223 0.015 0.000 1.990 82 L HA -0.252 4.086 4.340 -0.003 0.000 0.213 82 L C 1.487 178.367 176.870 0.016 0.000 1.072 82 L CA 2.200 57.050 54.840 0.016 0.000 0.755 82 L CB -0.555 41.511 42.059 0.013 0.000 0.889 82 L HN 0.208 nan 8.230 nan 0.000 0.432 83 D N -1.095 119.313 120.400 0.013 0.000 2.117 83 D HA -0.127 4.511 4.640 -0.003 0.000 0.197 83 D C -0.733 175.574 176.300 0.012 0.000 0.987 83 D CA 1.149 55.157 54.000 0.013 0.000 0.829 83 D CB -0.372 40.434 40.800 0.011 0.000 0.961 83 D HN 0.255 nan 8.370 nan 0.000 0.460 84 P HA -0.077 nan 4.420 nan 0.000 0.212 84 P C 1.503 178.810 177.300 0.011 0.000 1.180 84 P CA 0.923 64.029 63.100 0.009 0.000 0.906 84 P CB 0.010 31.714 31.700 0.007 0.000 0.782 85 I N -0.939 119.639 120.570 0.012 0.000 2.143 85 I HA -0.276 3.892 4.170 -0.003 0.000 0.245 85 I C 2.162 178.291 176.117 0.019 0.000 1.068 85 I CA 1.699 63.008 61.300 0.014 0.000 1.326 85 I CB -0.846 37.164 38.000 0.017 0.000 1.028 85 I HN -0.150 nan 8.210 nan 0.000 0.412 86 V N 0.501 120.427 119.914 0.020 0.000 2.283 86 V HA -0.211 3.907 4.120 -0.003 0.000 0.243 86 V C 2.515 178.619 176.094 0.017 0.000 1.039 86 V CA 1.704 64.016 62.300 0.022 0.000 1.016 86 V CB -0.719 31.118 31.823 0.023 0.000 0.650 86 V HN 0.345 nan 8.190 nan 0.000 0.449 87 R N 0.473 120.981 120.500 0.014 0.000 2.091 87 R HA -0.144 4.194 4.340 -0.003 0.000 0.238 87 R C 2.184 178.490 176.300 0.010 0.000 1.136 87 R CA 1.653 57.759 56.100 0.011 0.000 0.959 87 R CB -0.448 29.857 30.300 0.009 0.000 0.856 87 R HN 0.522 nan 8.270 nan 0.000 0.437 88 N N 0.642 119.349 118.700 0.011 0.000 2.244 88 N HA -0.088 4.650 4.740 -0.003 0.000 0.183 88 N C 1.606 177.128 175.510 0.019 0.000 1.016 88 N CA 1.283 54.340 53.050 0.011 0.000 0.866 88 N CB -0.221 38.271 38.487 0.008 0.000 0.980 88 N HN 0.216 nan 8.380 nan 0.000 0.430 89 A N 0.702 123.537 122.820 0.025 0.000 1.877 89 A HA -0.066 4.252 4.320 -0.003 0.000 0.216 89 A C 2.377 179.974 177.584 0.022 0.000 1.186 89 A CA 1.266 53.328 52.037 0.042 0.000 0.620 89 A CB -0.724 18.301 19.000 0.043 0.000 0.822 89 A HN 0.101 nan 8.150 nan 0.000 0.443 90 V N -0.172 119.747 119.914 0.007 0.000 2.626 90 V HA -0.214 3.904 4.120 -0.003 0.000 0.252 90 V C 2.557 178.639 176.094 -0.020 0.000 1.067 90 V CA 2.060 64.355 62.300 -0.009 0.000 1.081 90 V CB -0.890 30.932 31.823 -0.001 0.000 0.686 90 V HN 0.494 nan 8.190 nan 0.000 0.468 91 R N -0.117 120.378 120.500 -0.008 0.000 2.055 91 R HA 0.077 4.415 4.340 -0.003 0.000 0.226 91 R C 2.306 178.597 176.300 -0.016 0.000 1.135 91 R CA 1.348 57.442 56.100 -0.010 0.000 0.959 91 R CB -0.337 29.962 30.300 -0.002 0.000 0.854 91 R HN 0.373 nan 8.270 nan 0.000 0.431 92 I N 0.913 121.485 120.570 0.003 0.000 2.163 92 I HA -0.306 3.862 4.170 -0.003 0.000 0.243 92 I C 2.604 178.699 176.117 -0.036 0.000 1.085 92 I CA 1.468 62.782 61.300 0.025 0.000 1.347 92 I CB -0.499 37.557 38.000 0.092 0.000 1.044 92 I HN 0.236 nan 8.210 nan 0.000 0.408 93 A N 0.820 123.556 122.820 -0.141 0.000 1.877 93 A HA -0.246 4.072 4.320 -0.003 0.000 0.216 93 A C 2.432 179.869 177.584 -0.245 0.000 1.186 93 A CA 1.866 53.639 52.037 -0.438 0.000 0.620 93 A CB -0.661 18.096 19.000 -0.406 0.000 0.822 93 A HN 0.377 nan 8.150 nan 0.000 0.443 94 R N -0.798 119.625 120.500 -0.127 0.000 2.148 94 R HA -0.126 4.212 4.340 -0.003 0.000 0.227 94 R C 2.173 178.437 176.300 -0.059 0.000 1.103 94 R CA 1.517 57.569 56.100 -0.080 0.000 0.983 94 R CB -0.150 30.122 30.300 -0.046 0.000 0.874 94 R HN 0.376 nan 8.270 nan 0.000 0.451 95 R N 0.073 120.542 120.500 -0.051 0.000 2.153 95 R HA 0.092 4.430 4.340 -0.003 0.000 0.218 95 R C 1.608 177.893 176.300 -0.024 0.000 1.072 95 R CA 1.560 57.644 56.100 -0.027 0.000 0.990 95 R CB -0.269 30.023 30.300 -0.013 0.000 0.889 95 R HN 0.287 nan 8.270 nan 0.000 0.452 96 A N -0.237 122.560 122.820 -0.039 0.000 1.943 96 A HA 0.282 4.600 4.320 -0.003 0.000 0.213 96 A C 2.215 179.785 177.584 -0.022 0.000 1.181 96 A CA 0.864 52.895 52.037 -0.010 0.000 0.653 96 A CB -0.575 18.443 19.000 0.029 0.000 0.833 96 A HN 0.391 nan 8.150 nan 0.000 0.451 97 A N -1.121 121.663 122.820 -0.060 0.000 1.897 97 A HA 0.348 4.666 4.320 -0.003 0.000 0.215 97 A C 2.282 179.843 177.584 -0.038 0.000 1.181 97 A CA 1.865 53.870 52.037 -0.054 0.000 0.620 97 A CB -1.166 17.784 19.000 -0.084 0.000 0.821 97 A HN 1.837 nan 8.150 nan 0.000 0.443 98 G N -0.852 107.927 108.800 -0.035 0.000 2.846 98 G HA2 -0.433 3.525 3.960 -0.003 0.000 0.317 98 G HA3 -0.433 3.525 3.960 -0.003 0.000 0.317 98 G C 0.847 175.731 174.900 -0.027 0.000 1.210 98 G CA 1.035 46.120 45.100 -0.025 0.000 0.972 98 G HN 0.573 nan 8.290 nan 0.000 0.567 99 E N 1.215 121.399 120.200 -0.027 0.000 2.476 99 E HA 0.252 4.600 4.350 -0.003 0.000 0.199 99 E C 0.944 177.521 176.600 -0.039 0.000 1.021 99 E CA 0.209 56.592 56.400 -0.028 0.000 0.907 99 E CB 0.113 29.800 29.700 -0.023 0.000 0.974 99 E HN 0.379 nan 8.360 nan 0.000 0.489 100 K N 0.375 120.746 120.400 -0.048 0.000 2.168 100 K HA 0.211 4.529 4.320 -0.003 0.000 0.258 100 K C 0.249 176.793 176.600 -0.093 0.000 1.010 100 K CA -0.424 55.820 56.287 -0.071 0.000 0.929 100 K CB 0.489 32.947 32.500 -0.069 0.000 0.998 100 K HN 0.099 nan 8.250 nan 0.000 0.479 101 L N 1.205 122.342 121.223 -0.143 0.000 2.426 101 L HA 0.151 4.489 4.340 -0.003 0.000 0.271 101 L C 0.030 176.764 176.870 -0.226 0.000 1.169 101 L CA -0.539 54.195 54.840 -0.178 0.000 0.836 101 L CB 0.448 42.329 42.059 -0.297 0.000 1.112 101 L HN 0.091 nan 8.230 nan 0.000 0.465 102 V N 3.985 123.841 119.914 -0.098 0.000 2.407 102 V HA 0.405 4.523 4.120 -0.003 0.000 0.291 102 V C -0.287 175.915 176.094 0.180 0.000 1.018 102 V CA -0.319 61.949 62.300 -0.054 0.000 0.842 102 V CB 1.397 33.197 31.823 -0.038 0.000 0.996 102 V HN 0.443 nan 8.190 nan 0.000 0.426 103 F N 2.285 122.200 119.950 -0.058 0.000 2.436 103 F HA 0.600 5.125 4.527 -0.003 0.000 0.340 103 F C 1.159 176.915 175.800 -0.074 0.000 1.113 103 F CA -1.048 56.916 58.000 -0.060 0.000 1.022 103 F CB 1.959 40.925 39.000 -0.057 0.000 1.128 103 F HN 0.606 nan 8.300 nan 0.000 0.466 104 G N 1.747 110.597 108.800 0.083 0.000 2.378 104 G HA2 0.123 4.081 3.960 -0.003 0.000 0.255 104 G HA3 0.123 4.081 3.960 -0.003 0.000 0.255 104 G C -1.214 173.652 174.900 -0.057 0.000 1.270 104 G CA -0.220 44.874 45.100 -0.010 0.000 0.876 104 G HN 0.608 nan 8.290 nan 0.000 0.521 105 D N 1.764 122.151 120.400 -0.022 0.000 2.329 105 D HA 0.411 5.049 4.640 -0.003 0.000 0.232 105 D C -0.164 176.134 176.300 -0.003 0.000 1.088 105 D CA -0.406 53.590 54.000 -0.005 0.000 0.835 105 D CB 0.664 41.499 40.800 0.059 0.000 1.078 105 D HN 0.192 nan 8.370 nan 0.000 0.495 106 I N 3.282 123.811 120.570 -0.067 0.000 2.418 106 I HA 0.508 4.676 4.170 -0.003 0.000 0.287 106 I C 0.866 177.039 176.117 0.095 0.000 1.008 106 I CA -0.841 60.467 61.300 0.013 0.000 1.104 106 I CB 2.143 40.173 38.000 0.050 0.000 1.264 106 I HN 0.391 nan 8.210 nan 0.000 0.438 107 G N 6.276 114.878 108.800 -0.331 0.000 2.552 107 G HA2 0.666 4.624 3.960 -0.003 0.000 0.318 107 G HA3 0.666 4.624 3.960 -0.003 0.000 0.318 107 G C -2.799 171.739 174.900 -0.603 0.000 1.240 107 G CA -1.383 43.178 45.100 -0.898 0.000 1.002 107 G HN 0.290 nan 8.290 nan 0.000 0.493 108 P HA 0.108 nan 4.420 nan 0.000 0.274 108 P C 0.873 178.003 177.300 -0.284 0.000 1.246 108 P CA 0.093 62.714 63.100 -0.800 0.000 0.795 108 P CB 1.054 32.170 31.700 -0.973 0.000 1.006 109 T N -3.804 110.702 114.554 -0.080 0.000 3.067 109 T HA 0.180 4.529 4.350 -0.003 0.000 0.261 109 T C 1.395 176.099 174.700 0.007 0.000 1.110 109 T CA 0.895 62.992 62.100 -0.005 0.000 1.113 109 T CB -1.011 67.904 68.868 0.079 0.000 0.917 109 T HN 0.701 nan 8.240 nan 0.000 0.499 110 G N 1.028 109.820 108.800 -0.013 0.000 2.176 110 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.253 110 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.253 110 G C -0.246 174.678 174.900 0.040 0.000 0.979 110 G CA -0.031 45.075 45.100 0.011 0.000 0.641 110 G HN 0.595 nan 8.290 nan 0.000 0.530 111 E N 0.434 120.691 120.200 0.094 0.000 2.151 111 E HA 0.556 4.904 4.350 -0.003 0.000 0.275 111 E C 0.580 177.313 176.600 0.221 0.000 0.936 111 E CA -0.608 55.874 56.400 0.138 0.000 0.777 111 E CB 1.728 31.517 29.700 0.147 0.000 1.108 111 E HN 0.372 nan 8.360 nan 0.000 0.401 112 L N 4.554 125.858 121.223 0.134 0.000 2.436 112 L HA 0.268 4.606 4.340 -0.003 0.000 0.265 112 L C -1.837 175.153 176.870 0.201 0.000 1.168 112 L CA -1.681 53.227 54.840 0.113 0.000 0.815 112 L CB 0.404 42.467 42.059 0.006 0.000 1.109 112 L HN 0.205 nan 8.230 nan 0.000 0.462 113 P HA -0.017 nan 4.420 nan 0.000 0.278 113 P C -1.021 176.269 177.300 -0.017 0.000 1.238 113 P CA -0.337 62.908 63.100 0.242 0.000 0.794 113 P CB 0.538 32.372 31.700 0.224 0.000 0.955 114 Y N 5.527 125.795 120.300 -0.053 0.000 2.702 114 Y HA 0.017 4.565 4.550 -0.003 0.000 0.336 114 Y C -1.169 174.640 175.900 -0.152 0.000 1.235 114 Y CA -0.838 57.212 58.100 -0.083 0.000 1.492 114 Y CB 0.260 38.697 38.460 -0.038 0.000 1.308 114 Y HN 0.331 nan 8.280 nan 0.000 0.589 115 P HA 0.006 nan 4.420 nan 0.000 0.255 115 P C 0.764 177.796 177.300 -0.446 0.000 1.248 115 P CA 0.726 63.261 63.100 -0.941 0.000 0.807 115 P CB 0.244 31.447 31.700 -0.830 0.000 1.150 116 L N -1.460 119.561 121.223 -0.336 0.000 2.131 116 L HA 0.138 4.477 4.340 -0.003 0.000 0.206 116 L C 1.716 178.512 176.870 -0.123 0.000 1.087 116 L CA 1.172 55.890 54.840 -0.203 0.000 0.767 116 L CB -0.847 41.089 42.059 -0.205 0.000 0.917 116 L HN 0.069 nan 8.230 nan 0.000 0.441 117 G N -1.073 107.672 108.800 -0.092 0.000 3.119 117 G HA2 0.318 4.276 3.960 -0.003 0.000 0.206 117 G HA3 0.318 4.276 3.960 -0.003 0.000 0.206 117 G C 0.392 175.329 174.900 0.061 0.000 1.313 117 G CA 0.473 45.569 45.100 -0.006 0.000 1.010 117 G HN 0.100 nan 8.290 nan 0.000 0.578 118 S N -1.572 114.177 115.700 0.082 0.000 2.603 118 S HA 0.222 4.690 4.470 -0.003 0.000 0.232 118 S C 0.440 175.059 174.600 0.032 0.000 1.016 118 S CA 0.007 58.295 58.200 0.147 0.000 0.976 118 S CB 0.236 63.471 63.200 0.057 0.000 0.921 118 S HN 0.428 nan 8.310 nan 0.000 0.516 119 T N 3.390 117.908 114.554 -0.059 0.000 2.856 119 T HA 0.536 4.884 4.350 -0.003 0.000 0.292 119 T C -0.176 174.399 174.700 -0.209 0.000 0.980 119 T CA -0.373 61.544 62.100 -0.306 0.000 1.091 119 T CB 1.001 69.395 68.868 -0.790 0.000 0.936 119 T HN 0.247 nan 8.240 nan 0.000 0.503 120 L N 2.341 123.426 121.223 -0.230 0.000 2.375 120 L HA 0.414 4.752 4.340 -0.003 0.000 0.268 120 L C 1.488 178.380 176.870 0.036 0.000 1.058 120 L CA -0.889 53.925 54.840 -0.042 0.000 0.803 120 L CB 0.690 42.707 42.059 -0.071 0.000 1.212 120 L HN 0.618 nan 8.230 nan 0.000 0.451 121 F N 1.722 121.747 119.950 0.125 0.000 2.085 121 F HA -0.338 4.187 4.527 -0.003 0.000 0.299 121 F C 2.343 178.255 175.800 0.186 0.000 1.096 121 F CA 2.372 60.523 58.000 0.253 0.000 1.227 121 F CB -0.023 39.077 39.000 0.166 0.000 0.983 121 F HN 0.754 nan 8.300 nan 0.000 0.482 122 E N -0.215 120.075 120.200 0.150 0.000 2.097 122 E HA -0.335 4.013 4.350 -0.003 0.000 0.196 122 E C 2.116 178.687 176.600 -0.048 0.000 1.000 122 E CA 1.770 58.181 56.400 0.020 0.000 0.804 122 E CB -0.925 28.791 29.700 0.027 0.000 0.740 122 E HN 0.744 nan 8.360 nan 0.000 0.454 123 E N 0.059 120.186 120.200 -0.122 0.000 2.107 123 E HA -0.111 4.237 4.350 -0.003 0.000 0.191 123 E C 1.820 178.309 176.600 -0.185 0.000 0.982 123 E CA 0.716 57.008 56.400 -0.180 0.000 0.809 123 E CB -0.166 29.367 29.700 -0.278 0.000 0.756 123 E HN 0.391 nan 8.360 nan 0.000 0.459 124 F N -0.364 119.501 119.950 -0.141 0.000 2.102 124 F HA -0.230 4.295 4.527 -0.003 0.000 0.298 124 F C 2.311 178.012 175.800 -0.165 0.000 1.105 124 F CA 1.168 59.052 58.000 -0.192 0.000 1.239 124 F CB -0.336 38.641 39.000 -0.039 0.000 0.991 124 F HN 0.165 nan 8.300 nan 0.000 0.474 125 Y N 1.205 121.429 120.300 -0.127 0.000 2.128 125 Y HA -0.300 4.248 4.550 -0.003 0.000 0.284 125 Y C 2.425 178.309 175.900 -0.027 0.000 1.154 125 Y CA 2.059 60.081 58.100 -0.130 0.000 1.149 125 Y CB -0.462 37.792 38.460 -0.342 0.000 0.976 125 Y HN 0.050 nan 8.280 nan 0.000 0.505 126 E N 0.400 120.712 120.200 0.187 0.000 2.106 126 E HA -0.212 4.136 4.350 -0.003 0.000 0.192 126 E C 2.050 178.641 176.600 -0.015 0.000 0.984 126 E CA 1.518 57.984 56.400 0.109 0.000 0.806 126 E CB -0.711 29.033 29.700 0.073 0.000 0.750 126 E HN 0.592 nan 8.360 nan 0.000 0.458 127 N N -0.597 118.041 118.700 -0.103 0.000 2.043 127 N HA -0.180 4.558 4.740 -0.003 0.000 0.193 127 N C 1.729 177.121 175.510 -0.196 0.000 1.037 127 N CA 1.481 54.404 53.050 -0.212 0.000 0.851 127 N CB -0.297 37.962 38.487 -0.379 0.000 1.027 127 N HN 0.259 nan 8.380 nan 0.000 0.422 128 F N 1.018 120.971 119.950 0.004 0.000 2.325 128 F HA 0.068 4.593 4.527 -0.003 0.000 0.299 128 F C 2.858 178.637 175.800 -0.036 0.000 1.090 128 F CA 0.241 58.248 58.000 0.011 0.000 1.392 128 F CB -0.133 38.849 39.000 -0.029 0.000 1.053 128 F HN 0.030 nan 8.300 nan 0.000 0.521 129 R N 1.085 121.601 120.500 0.027 0.000 2.081 129 R HA -0.182 4.156 4.340 -0.003 0.000 0.235 129 R C 1.843 178.158 176.300 0.024 0.000 1.131 129 R CA 1.942 58.018 56.100 -0.040 0.000 0.960 129 R CB -0.213 30.032 30.300 -0.092 0.000 0.856 129 R HN 0.325 nan 8.270 nan 0.000 0.436 130 E N -0.948 119.268 120.200 0.028 0.000 2.106 130 E HA -0.112 4.236 4.350 -0.003 0.000 0.192 130 E C 1.873 178.498 176.600 0.041 0.000 0.984 130 E CA 1.649 58.066 56.400 0.028 0.000 0.806 130 E CB 0.010 29.717 29.700 0.013 0.000 0.750 130 E HN 0.314 nan 8.360 nan 0.000 0.458 131 T N 0.717 115.310 114.554 0.066 0.000 2.821 131 T HA -0.092 4.256 4.350 -0.003 0.000 0.267 131 T C 2.071 176.812 174.700 0.069 0.000 1.046 131 T CA 0.806 62.952 62.100 0.076 0.000 1.139 131 T CB -0.048 68.892 68.868 0.120 0.000 0.871 131 T HN -0.030 nan 8.240 nan 0.000 0.454 132 V N 1.532 121.499 119.914 0.087 0.000 2.427 132 V HA -0.151 3.967 4.120 -0.003 0.000 0.248 132 V C 2.434 178.548 176.094 0.034 0.000 1.051 132 V CA 1.531 63.865 62.300 0.057 0.000 1.048 132 V CB -0.590 31.281 31.823 0.081 0.000 0.666 132 V HN 0.544 nan 8.190 nan 0.000 0.456 133 E N 0.102 120.322 120.200 0.034 0.000 2.070 133 E HA -0.174 4.174 4.350 -0.003 0.000 0.197 133 E C 1.041 177.654 176.600 0.022 0.000 1.004 133 E CA 1.063 57.479 56.400 0.027 0.000 0.805 133 E CB -0.155 29.561 29.700 0.027 0.000 0.744 133 E HN 0.526 nan 8.360 nan 0.000 0.451 137 E N 0.988 121.196 120.200 0.014 0.000 2.110 137 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 137 E C 1.551 178.157 176.600 0.011 0.000 0.988 137 E CA 1.400 57.808 56.400 0.013 0.000 0.804 137 E CB 0.071 29.779 29.700 0.013 0.000 0.745 137 E HN 0.522 nan 8.360 nan 0.000 0.458 138 E N -0.130 120.076 120.200 0.010 0.000 2.511 138 E HA 0.030 4.378 4.350 -0.003 0.000 0.196 138 E C 0.379 176.984 176.600 0.008 0.000 1.066 138 E CA 0.461 56.865 56.400 0.008 0.000 0.871 138 E CB 0.399 30.103 29.700 0.007 0.000 0.863 138 E HN 0.302 nan 8.360 nan 0.000 0.520 139 G N 1.626 110.432 108.800 0.011 0.000 2.636 139 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.261 139 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.261 139 G C 0.225 175.137 174.900 0.019 0.000 1.018 139 G CA 0.308 45.416 45.100 0.014 0.000 1.308 139 G HN 0.178 nan 8.290 nan 0.000 0.514 140 V N -1.247 118.683 119.914 0.026 0.000 2.975 140 V HA 0.790 4.908 4.120 -0.003 0.000 0.318 140 V C 0.620 176.754 176.094 0.068 0.000 1.077 140 V CA -0.504 61.825 62.300 0.048 0.000 1.000 140 V CB 2.144 33.992 31.823 0.040 0.000 1.066 140 V HN 0.260 nan 8.190 nan 0.000 0.452 141 D N 1.266 121.748 120.400 0.137 0.000 2.349 141 D HA 0.430 5.068 4.640 -0.003 0.000 0.214 141 D C 0.628 176.993 176.300 0.109 0.000 1.063 141 D CA 1.248 55.340 54.000 0.153 0.000 0.847 141 D CB 1.110 42.029 40.800 0.198 0.000 0.933 141 D HN 1.056 nan 8.370 nan 0.000 0.513 142 G N 0.124 108.924 108.800 0.000 0.000 2.316 142 G HA2 0.408 4.366 3.960 -0.003 0.000 0.296 142 G HA3 0.408 4.366 3.960 -0.003 0.000 0.296 142 G C -1.853 172.861 174.900 -0.310 0.000 1.399 142 G CA -0.808 44.081 45.100 -0.350 0.000 0.833 142 G HN 0.018 nan 8.290 nan 0.000 0.565 143 I N 0.712 121.055 120.570 -0.379 0.000 2.569 143 I HA 0.524 4.692 4.170 -0.003 0.000 0.290 143 I C -0.893 174.940 176.117 -0.473 0.000 1.088 143 I CA -0.768 60.306 61.300 -0.376 0.000 1.047 143 I CB 2.249 40.014 38.000 -0.390 0.000 1.237 143 I HN 0.543 nan 8.210 nan 0.000 0.421 144 I N 5.685 125.991 120.570 -0.440 0.000 2.436 144 I HA 0.436 4.604 4.170 -0.003 0.000 0.289 144 I C -1.362 174.469 176.117 -0.478 0.000 1.010 144 I CA -0.508 60.563 61.300 -0.382 0.000 1.098 144 I CB 1.436 39.330 38.000 -0.176 0.000 1.266 144 I HN 0.365 nan 8.210 nan 0.000 0.434 145 F N 6.644 126.478 119.950 -0.193 0.000 2.335 145 F HA 0.378 4.904 4.527 -0.003 0.000 0.365 145 F C 0.534 176.351 175.800 0.030 0.000 1.122 145 F CA -0.387 57.513 58.000 -0.167 0.000 1.151 145 F CB 0.614 39.213 39.000 -0.669 0.000 1.282 145 F HN 0.412 nan 8.300 nan 0.000 0.513 146 E N 0.842 121.257 120.200 0.359 0.000 2.283 146 E HA 0.278 4.626 4.350 -0.003 0.000 0.271 146 E C 0.276 177.205 176.600 0.548 0.000 1.031 146 E CA -0.312 56.333 56.400 0.408 0.000 0.868 146 E CB 1.249 31.169 29.700 0.368 0.000 1.094 146 E HN 0.659 nan 8.360 nan 0.000 0.401 147 T N 0.436 115.236 114.554 0.409 0.000 4.146 147 T HA -0.239 4.109 4.350 -0.003 0.000 0.336 147 T C -0.099 174.649 174.700 0.080 0.000 0.762 147 T CA 0.525 62.772 62.100 0.245 0.000 1.914 147 T CB -1.841 67.224 68.868 0.328 0.000 1.897 147 T HN 0.276 nan 8.240 nan 0.000 0.862 148 F N 1.254 121.169 119.950 -0.058 0.000 2.429 148 F HA 0.452 4.977 4.527 -0.003 0.000 0.348 148 F C 1.593 177.244 175.800 -0.248 0.000 1.109 148 F CA -0.379 57.528 58.000 -0.155 0.000 1.232 148 F CB 1.272 40.142 39.000 -0.216 0.000 1.157 148 F HN 0.027 nan 8.300 nan 0.000 0.564 149 S N -0.050 115.574 115.700 -0.127 0.000 2.526 149 S HA 0.053 4.521 4.470 -0.003 0.000 0.220 149 S C -0.465 174.071 174.600 -0.107 0.000 1.017 149 S CA -0.198 57.908 58.200 -0.156 0.000 0.930 149 S CB 0.016 63.146 63.200 -0.117 0.000 0.856 149 S HN 0.688 nan 8.310 nan 0.000 0.497 150 D N 0.553 120.929 120.400 -0.040 0.000 2.787 150 D HA 0.357 4.995 4.640 -0.003 0.000 0.246 150 D C 1.010 177.353 176.300 0.072 0.000 1.150 150 D CA -0.628 53.392 54.000 0.032 0.000 0.864 150 D CB 1.093 41.926 40.800 0.055 0.000 1.481 150 D HN 0.105 nan 8.370 nan 0.000 0.509 151 I N 1.430 122.068 120.570 0.114 0.000 2.546 151 I HA 0.023 4.191 4.170 -0.003 0.000 0.255 151 I C 1.408 177.694 176.117 0.282 0.000 1.163 151 I CA 0.407 61.849 61.300 0.237 0.000 1.457 151 I CB -0.146 38.045 38.000 0.318 0.000 1.092 151 I HN 0.344 nan 8.210 nan 0.000 0.434 152 L N 1.590 122.950 121.223 0.228 0.000 2.072 152 L HA -0.096 4.242 4.340 -0.003 0.000 0.205 152 L C 2.540 179.522 176.870 0.186 0.000 1.079 152 L CA 1.878 56.877 54.840 0.265 0.000 0.752 152 L CB -0.858 41.414 42.059 0.356 0.000 0.906 152 L HN 0.393 nan 8.230 nan 0.000 0.436 153 E N -0.867 119.314 120.200 -0.033 0.000 2.077 153 E HA -0.257 4.091 4.350 -0.003 0.000 0.193 153 E C 2.166 178.729 176.600 -0.062 0.000 0.989 153 E CA 1.376 57.593 56.400 -0.305 0.000 0.800 153 E CB -0.160 29.264 29.700 -0.462 0.000 0.746 153 E HN 0.418 nan 8.360 nan 0.000 0.452 154 L N 1.480 122.701 121.223 -0.003 0.000 2.109 154 L HA -0.102 4.236 4.340 -0.003 0.000 0.207 154 L C 2.294 179.100 176.870 -0.107 0.000 1.086 154 L CA 1.798 56.419 54.840 -0.365 0.000 0.760 154 L CB -0.397 41.458 42.059 -0.340 0.000 0.910 154 L HN -0.015 nan 8.230 nan 0.000 0.437 155 K N -0.607 119.946 120.400 0.256 0.000 2.097 155 K HA -0.160 4.158 4.320 -0.003 0.000 0.206 155 K C 1.960 178.679 176.600 0.198 0.000 1.049 155 K CA 1.301 57.718 56.287 0.215 0.000 0.933 155 K CB -0.187 32.416 32.500 0.171 0.000 0.717 155 K HN 0.421 nan 8.250 nan 0.000 0.442 156 A N 1.063 124.006 122.820 0.205 0.000 1.902 156 A HA -0.077 4.241 4.320 -0.003 0.000 0.217 156 A C 2.336 179.850 177.584 -0.117 0.000 1.181 156 A CA 1.760 53.825 52.037 0.047 0.000 0.623 156 A CB -0.801 18.108 19.000 -0.151 0.000 0.818 156 A HN 0.482 nan 8.150 nan 0.000 0.443 157 A N 0.005 122.531 122.820 -0.489 0.000 1.883 157 A HA -0.047 4.271 4.320 -0.003 0.000 0.217 157 A C 2.353 179.349 177.584 -0.980 0.000 1.186 157 A CA 2.485 53.808 52.037 -1.191 0.000 0.624 157 A CB -1.275 16.218 19.000 -2.511 0.000 0.822 157 A HN 1.141 nan 8.150 nan 0.000 0.444 158 V N -2.031 117.441 119.914 -0.737 0.000 2.379 158 V HA -0.137 3.981 4.120 -0.003 0.000 0.245 158 V C 2.311 178.356 176.094 -0.082 0.000 1.044 158 V CA 1.705 63.820 62.300 -0.309 0.000 1.036 158 V CB -1.067 30.700 31.823 -0.095 0.000 0.664 158 V HN 0.437 nan 8.190 nan 0.000 0.453 159 L N 0.825 122.056 121.223 0.013 0.000 2.046 159 L HA -0.069 4.269 4.340 -0.003 0.000 0.208 159 L C 3.071 179.986 176.870 0.076 0.000 1.077 159 L CA 1.751 56.706 54.840 0.192 0.000 0.747 159 L CB -0.938 41.420 42.059 0.499 0.000 0.896 159 L HN 0.432 nan 8.230 nan 0.000 0.432 160 A N 0.104 122.747 122.820 -0.296 0.000 1.877 160 A HA -0.172 4.146 4.320 -0.003 0.000 0.216 160 A C 2.550 180.003 177.584 -0.219 0.000 1.186 160 A CA 1.776 53.382 52.037 -0.717 0.000 0.620 160 A CB -0.756 17.726 19.000 -0.863 0.000 0.822 160 A HN 0.397 nan 8.150 nan 0.000 0.443 161 A N -0.406 122.372 122.820 -0.070 0.000 1.908 161 A HA -0.179 4.139 4.320 -0.003 0.000 0.218 161 A C 2.192 179.794 177.584 0.031 0.000 1.181 161 A CA 2.200 54.270 52.037 0.055 0.000 0.627 161 A CB -0.438 18.698 19.000 0.226 0.000 0.818 161 A HN 0.421 nan 8.150 nan 0.000 0.445 162 R N 0.335 120.852 120.500 0.028 0.000 2.148 162 R HA -0.115 4.223 4.340 -0.003 0.000 0.227 162 R C 1.913 178.237 176.300 0.041 0.000 1.103 162 R CA 1.856 57.973 56.100 0.028 0.000 0.983 162 R CB -0.515 29.800 30.300 0.025 0.000 0.874 162 R HN 0.639 nan 8.270 nan 0.000 0.451 163 E N -0.577 119.660 120.200 0.062 0.000 2.072 163 E HA -0.095 4.253 4.350 -0.003 0.000 0.191 163 E C 1.671 178.309 176.600 0.064 0.000 0.985 163 E CA 1.660 58.119 56.400 0.098 0.000 0.801 163 E CB -0.281 29.532 29.700 0.188 0.000 0.750 163 E HN 0.126 nan 8.360 nan 0.000 0.452 164 V N -0.410 119.526 119.914 0.037 0.000 2.427 164 V HA -0.059 4.059 4.120 -0.003 0.000 0.248 164 V C 1.117 177.229 176.094 0.030 0.000 1.051 164 V CA 1.392 63.712 62.300 0.033 0.000 1.048 164 V CB -0.210 31.626 31.823 0.023 0.000 0.666 164 V HN 0.302 nan 8.190 nan 0.000 0.456 165 S N -0.907 114.809 115.700 0.026 0.000 2.626 165 S HA 0.368 4.836 4.470 -0.003 0.000 0.275 165 S C 0.348 174.959 174.600 0.018 0.000 1.175 165 S CA -0.767 57.447 58.200 0.022 0.000 0.982 165 S CB 1.331 64.542 63.200 0.018 0.000 1.093 165 S HN 0.481 nan 8.310 nan 0.000 0.472 166 R N 2.427 122.937 120.500 0.017 0.000 2.334 166 R HA 0.317 4.655 4.340 -0.003 0.000 0.220 166 R C -0.423 175.885 176.300 0.013 0.000 0.917 166 R CA 0.339 56.446 56.100 0.011 0.000 1.073 166 R CB -0.072 30.233 30.300 0.008 0.000 1.056 166 R HN 0.449 nan 8.270 nan 0.000 0.506 167 D N 0.378 120.790 120.400 0.020 0.000 2.454 167 D HA 0.019 4.657 4.640 -0.003 0.000 0.214 167 D C 0.233 176.559 176.300 0.043 0.000 1.088 167 D CA 0.047 54.066 54.000 0.032 0.000 0.855 167 D CB 0.763 41.583 40.800 0.033 0.000 1.025 167 D HN 0.043 nan 8.370 nan 0.000 0.502 168 V N 1.788 121.718 119.914 0.027 0.000 2.637 168 V HA 0.046 4.164 4.120 -0.003 0.000 0.296 168 V C -0.361 175.750 176.094 0.028 0.000 1.046 168 V CA -0.423 61.894 62.300 0.028 0.000 1.066 168 V CB 0.385 32.207 31.823 -0.002 0.000 0.968 168 V HN -0.074 nan 8.190 nan 0.000 0.483 169 F N 7.354 127.235 119.950 -0.115 0.000 2.506 169 F HA 0.408 4.933 4.527 -0.003 0.000 0.371 169 F C -0.089 175.584 175.800 -0.211 0.000 1.078 169 F CA 0.027 57.940 58.000 -0.145 0.000 1.195 169 F CB 0.328 39.203 39.000 -0.208 0.000 1.099 169 F HN 0.370 nan 8.300 nan 0.000 0.548 170 L N 7.924 128.861 121.223 -0.477 0.000 2.322 170 L HA 0.528 4.866 4.340 -0.003 0.000 0.281 170 L C -0.666 176.021 176.870 -0.305 0.000 1.014 170 L CA -0.749 53.920 54.840 -0.285 0.000 0.815 170 L CB 1.834 43.824 42.059 -0.116 0.000 1.247 170 L HN 0.506 nan 8.230 nan 0.000 0.421 171 I N 2.557 123.038 120.570 -0.147 0.000 2.465 171 I HA 0.620 4.788 4.170 -0.003 0.000 0.291 171 I C -0.200 175.947 176.117 0.049 0.000 1.014 171 I CA -0.495 60.789 61.300 -0.026 0.000 1.093 171 I CB 2.131 40.142 38.000 0.018 0.000 1.267 171 I HN 0.606 nan 8.210 nan 0.000 0.431 172 A N 5.814 128.724 122.820 0.150 0.000 2.318 172 A HA 0.698 5.016 4.320 -0.003 0.000 0.317 172 A C -0.973 176.858 177.584 0.412 0.000 1.159 172 A CA -0.332 51.803 52.037 0.164 0.000 0.799 172 A CB 0.529 19.572 19.000 0.071 0.000 1.194 172 A HN 0.867 nan 8.150 nan 0.000 0.479 176 F N 2.827 122.760 119.950 -0.027 0.000 2.561 176 F HA 0.555 5.081 4.527 -0.003 0.000 0.321 176 F C 0.673 176.475 175.800 0.003 0.000 1.065 176 F CA -0.855 57.136 58.000 -0.015 0.000 0.934 176 F CB 1.465 40.463 39.000 -0.003 0.000 1.215 176 F HN 0.671 nan 8.300 nan 0.000 0.471 177 D N -0.535 119.974 120.400 0.182 0.000 2.440 177 D HA 0.109 4.747 4.640 -0.003 0.000 0.269 177 D C 0.981 177.349 176.300 0.113 0.000 1.249 177 D CA -0.367 53.700 54.000 0.111 0.000 1.055 177 D CB 0.125 40.970 40.800 0.076 0.000 1.104 177 D HN 0.757 nan 8.370 nan 0.000 0.561 178 E N -0.638 119.607 120.200 0.074 0.000 2.265 178 E HA -0.237 4.112 4.350 -0.003 0.000 0.196 178 E C 1.280 177.913 176.600 0.056 0.000 0.996 178 E CA 0.855 57.290 56.400 0.058 0.000 0.832 178 E CB -0.262 29.463 29.700 0.042 0.000 0.756 178 E HN 0.348 nan 8.360 nan 0.000 0.491 179 K N 0.156 120.595 120.400 0.065 0.000 2.444 179 K HA 0.076 4.394 4.320 -0.003 0.000 0.193 179 K C 0.550 177.192 176.600 0.071 0.000 1.024 179 K CA 0.431 56.752 56.287 0.058 0.000 1.077 179 K CB 0.274 32.807 32.500 0.055 0.000 0.833 179 K HN 0.348 nan 8.250 nan 0.000 0.517 180 G N 2.168 111.028 108.800 0.099 0.000 2.256 180 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.272 180 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.272 180 G C -0.592 174.456 174.900 0.247 0.000 1.076 180 G CA 0.033 45.191 45.100 0.096 0.000 0.882 180 G HN 0.282 nan 8.290 nan 0.000 0.497 181 R N -0.237 120.454 120.500 0.318 0.000 2.621 181 R HA 0.608 4.947 4.340 -0.003 0.000 0.284 181 R C 0.545 176.935 176.300 0.151 0.000 0.998 181 R CA -0.170 56.102 56.100 0.287 0.000 0.895 181 R CB 1.714 32.099 30.300 0.141 0.000 1.195 181 R HN 0.488 nan 8.270 nan 0.000 0.450 182 S N 1.621 117.309 115.700 -0.020 0.000 2.608 182 S HA 0.050 4.518 4.470 -0.003 0.000 0.261 182 S C 1.199 175.755 174.600 -0.073 0.000 1.314 182 S CA -0.653 57.411 58.200 -0.226 0.000 0.992 182 S CB 0.666 63.654 63.200 -0.354 0.000 0.935 182 S HN 0.615 nan 8.310 nan 0.000 0.564 183 L N 1.343 122.520 121.223 -0.077 0.000 2.081 183 L HA -0.079 4.259 4.340 -0.003 0.000 0.212 183 L C 2.317 179.196 176.870 0.015 0.000 1.080 183 L CA 2.670 57.497 54.840 -0.022 0.000 0.754 183 L CB -1.333 40.710 42.059 -0.027 0.000 0.893 183 L HN 1.044 nan 8.230 nan 0.000 0.433 184 T N -3.747 110.824 114.554 0.029 0.000 3.206 184 T HA 0.486 4.834 4.350 -0.003 0.000 0.253 184 T C 1.180 175.918 174.700 0.063 0.000 1.042 184 T CA 0.129 62.283 62.100 0.090 0.000 0.931 184 T CB -0.138 68.858 68.868 0.214 0.000 1.029 184 T HN 0.627 nan 8.240 nan 0.000 0.564 185 G N 0.878 109.701 108.800 0.038 0.000 2.144 185 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.218 185 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.218 185 G C 0.076 175.011 174.900 0.057 0.000 0.988 185 G CA -0.140 44.986 45.100 0.044 0.000 0.659 185 G HN 0.646 nan 8.290 nan 0.000 0.522 186 T N 1.981 116.568 114.554 0.055 0.000 2.832 186 T HA 0.499 4.847 4.350 -0.003 0.000 0.296 186 T C 0.360 175.214 174.700 0.256 0.000 0.968 186 T CA 0.520 62.687 62.100 0.111 0.000 1.107 186 T CB 1.381 70.294 68.868 0.074 0.000 0.916 186 T HN 0.588 nan 8.240 nan 0.000 0.517 187 D N 2.953 123.504 120.400 0.251 0.000 2.437 187 D HA 0.357 4.995 4.640 -0.003 0.000 0.259 187 D C -1.983 174.490 176.300 0.289 0.000 1.118 187 D CA -2.341 51.819 54.000 0.267 0.000 1.017 187 D CB 0.219 41.078 40.800 0.099 0.000 1.120 187 D HN 0.068 nan 8.370 nan 0.000 0.541 188 P HA -0.150 nan 4.420 nan 0.000 0.216 188 P C 1.195 178.555 177.300 0.100 0.000 1.153 188 P CA 2.498 65.576 63.100 -0.037 0.000 0.858 188 P CB -0.074 31.467 31.700 -0.265 0.000 0.789 189 A N -0.480 122.331 122.820 -0.015 0.000 1.898 189 A HA -0.234 4.084 4.320 -0.003 0.000 0.216 189 A C 2.335 179.836 177.584 -0.139 0.000 1.181 189 A CA 2.009 53.912 52.037 -0.224 0.000 0.620 189 A CB -1.650 17.029 19.000 -0.534 0.000 0.819 189 A HN 0.153 nan 8.150 nan 0.000 0.442 190 N N -0.586 118.114 118.700 0.001 0.000 2.084 190 N HA -0.170 4.568 4.740 -0.003 0.000 0.190 190 N C 1.478 177.117 175.510 0.215 0.000 1.030 190 N CA 1.799 54.893 53.050 0.073 0.000 0.849 190 N CB -0.559 37.989 38.487 0.102 0.000 1.012 190 N HN 0.375 nan 8.380 nan 0.000 0.423 191 F N 1.396 121.429 119.950 0.138 0.000 2.095 191 F HA -0.018 4.507 4.527 -0.003 0.000 0.298 191 F C 2.173 178.095 175.800 0.204 0.000 1.104 191 F CA 1.687 59.805 58.000 0.196 0.000 1.232 191 F CB -1.063 38.067 39.000 0.217 0.000 0.987 191 F HN 0.115 nan 8.300 nan 0.000 0.475 192 A N 0.931 123.712 122.820 -0.066 0.000 1.877 192 A HA -0.149 4.169 4.320 -0.003 0.000 0.216 192 A C 2.433 179.977 177.584 -0.067 0.000 1.186 192 A CA 2.024 53.944 52.037 -0.195 0.000 0.620 192 A CB -1.297 17.681 19.000 -0.036 0.000 0.822 192 A HN 0.498 nan 8.150 nan 0.000 0.443 193 I N -0.550 120.007 120.570 -0.022 0.000 2.394 193 I HA -0.197 3.971 4.170 -0.003 0.000 0.251 193 I C 2.440 178.547 176.117 -0.017 0.000 1.136 193 I CA 1.656 62.936 61.300 -0.032 0.000 1.425 193 I CB -0.395 37.556 38.000 -0.081 0.000 1.079 193 I HN 0.281 nan 8.210 nan 0.000 0.425 194 T N 0.264 114.854 114.554 0.060 0.000 2.851 194 T HA -0.048 4.300 4.350 -0.003 0.000 0.262 194 T C 1.443 176.102 174.700 -0.070 0.000 1.043 194 T CA 1.281 63.402 62.100 0.035 0.000 1.140 194 T CB -0.180 68.783 68.868 0.158 0.000 0.872 194 T HN 0.126 nan 8.240 nan 0.000 0.446 195 F N 1.132 121.032 119.950 -0.083 0.000 2.664 195 F HA 0.194 4.719 4.527 -0.003 0.000 0.296 195 F C 1.950 177.662 175.800 -0.148 0.000 1.125 195 F CA -0.197 57.735 58.000 -0.115 0.000 1.444 195 F CB -0.268 38.628 39.000 -0.172 0.000 1.114 195 F HN 0.122 nan 8.300 nan 0.000 0.576 196 D N 0.837 121.224 120.400 -0.022 0.000 2.218 196 D HA -0.199 4.440 4.640 -0.003 0.000 0.204 196 D C 1.879 178.140 176.300 -0.064 0.000 0.976 196 D CA 1.385 55.349 54.000 -0.060 0.000 0.853 196 D CB -0.072 40.688 40.800 -0.067 0.000 0.939 196 D HN 0.522 nan 8.370 nan 0.000 0.481 197 E N -0.329 119.826 120.200 -0.074 0.000 2.489 197 E HA 0.041 4.389 4.350 -0.003 0.000 0.193 197 E C 0.468 177.023 176.600 -0.076 0.000 1.057 197 E CA -0.111 56.243 56.400 -0.076 0.000 0.866 197 E CB 0.031 29.680 29.700 -0.084 0.000 0.916 197 E HN 0.312 nan 8.360 nan 0.000 0.500 198 L N 1.479 122.649 121.223 -0.088 0.000 2.456 198 L HA 0.168 4.506 4.340 -0.003 0.000 0.257 198 L C 0.469 177.304 176.870 -0.058 0.000 1.162 198 L CA -0.631 54.157 54.840 -0.086 0.000 0.808 198 L CB 0.533 42.518 42.059 -0.124 0.000 1.136 198 L HN -0.066 nan 8.230 nan 0.000 0.466 199 D N 1.679 122.046 120.400 -0.055 0.000 2.885 199 D HA 0.223 4.861 4.640 -0.003 0.000 0.234 199 D C -0.265 176.001 176.300 -0.057 0.000 1.129 199 D CA -0.115 53.853 54.000 -0.053 0.000 0.991 199 D CB -0.560 40.209 40.800 -0.051 0.000 1.137 199 D HN 0.311 nan 8.370 nan 0.000 0.459 200 I N -3.373 117.162 120.570 -0.058 0.000 2.947 200 I HA 0.468 4.636 4.170 -0.003 0.000 0.314 200 I C 0.699 176.720 176.117 -0.161 0.000 1.028 200 I CA -0.539 60.708 61.300 -0.088 0.000 1.077 200 I CB 1.548 39.543 38.000 -0.008 0.000 1.274 200 I HN -0.274 nan 8.210 nan 0.000 0.485 201 D N 1.671 121.880 120.400 -0.319 0.000 2.388 201 D HA 0.360 4.998 4.640 -0.003 0.000 0.208 201 D C 0.315 176.527 176.300 -0.148 0.000 1.035 201 D CA 0.568 54.334 54.000 -0.389 0.000 0.875 201 D CB 1.170 41.323 40.800 -1.078 0.000 0.984 201 D HN 0.700 nan 8.370 nan 0.000 0.508 202 A N 0.570 123.331 122.820 -0.099 0.000 2.604 202 A HA 0.650 4.968 4.320 -0.003 0.000 0.295 202 A C -1.564 176.099 177.584 0.131 0.000 1.067 202 A CA -0.564 51.560 52.037 0.145 0.000 0.683 202 A CB 1.335 20.563 19.000 0.380 0.000 1.281 202 A HN 0.025 nan 8.150 nan 0.000 0.407 203 L N 0.383 121.697 121.223 0.152 0.000 2.301 203 L HA 0.926 5.264 4.340 -0.003 0.000 0.264 203 L C 0.579 177.615 176.870 0.277 0.000 1.016 203 L CA -0.523 54.408 54.840 0.152 0.000 0.821 203 L CB 2.544 44.514 42.059 -0.148 0.000 1.346 203 L HN 1.165 nan 8.230 nan 0.000 0.429 204 G N 0.796 109.815 108.800 0.366 0.000 2.488 204 G HA2 0.611 4.569 3.960 -0.003 0.000 0.301 204 G HA3 0.611 4.569 3.960 -0.003 0.000 0.301 204 G C -1.984 172.846 174.900 -0.116 0.000 1.339 204 G CA -0.514 44.623 45.100 0.062 0.000 0.803 204 G HN 0.380 nan 8.290 nan 0.000 0.482 205 I N 1.582 121.980 120.570 -0.288 0.000 2.582 205 I HA 0.473 4.642 4.170 -0.003 0.000 0.292 205 I C -0.997 175.010 176.117 -0.184 0.000 1.066 205 I CA -0.968 60.285 61.300 -0.078 0.000 1.053 205 I CB 2.547 40.671 38.000 0.207 0.000 1.241 205 I HN 0.713 nan 8.210 nan 0.000 0.421 206 N N 4.610 123.300 118.700 -0.017 0.000 2.396 206 N HA 0.473 5.211 4.740 -0.003 0.000 0.275 206 N C -0.596 174.936 175.510 0.038 0.000 1.218 206 N CA -0.344 52.722 53.050 0.026 0.000 0.812 206 N CB 2.209 40.800 38.487 0.173 0.000 1.592 206 N HN 0.871 nan 8.380 nan 0.000 0.480 207 C N 0.076 119.371 119.300 -0.008 0.000 0.168 207 C HA -0.237 4.221 4.460 -0.003 0.000 0.017 207 C C 1.936 176.933 174.990 0.012 0.000 0.171 207 C CA 1.269 60.277 59.018 -0.018 0.000 0.499 207 C CB -1.763 25.970 27.740 -0.010 0.000 3.212 207 C HN 1.341 nan 8.230 nan 0.000 1.118 208 S N -1.567 114.145 115.700 0.019 0.000 1.980 208 S HA -0.288 4.180 4.470 -0.003 0.000 0.219 208 S C -0.094 174.533 174.600 0.046 0.000 1.055 208 S CA 2.136 60.361 58.200 0.042 0.000 1.668 208 S CB -1.102 62.129 63.200 0.052 0.000 2.236 208 S HN 1.088 nan 8.310 nan 0.000 0.569 209 L N -0.295 120.946 121.223 0.030 0.000 2.303 209 L HA 0.776 5.114 4.340 -0.003 0.000 0.256 209 L C 0.821 177.666 176.870 -0.041 0.000 1.034 209 L CA -0.606 54.242 54.840 0.014 0.000 0.832 209 L CB 1.413 43.490 42.059 0.031 0.000 1.403 209 L HN 0.287 nan 8.230 nan 0.000 0.419 210 G N -0.534 108.223 108.800 -0.072 0.000 2.543 210 G HA2 0.406 4.364 3.960 -0.003 0.000 0.290 210 G HA3 0.406 4.364 3.960 -0.003 0.000 0.290 210 G C -2.172 172.595 174.900 -0.221 0.000 1.310 210 G CA -0.981 44.010 45.100 -0.182 0.000 1.025 210 G HN 0.413 nan 8.290 nan 0.000 0.502 211 P HA -0.074 nan 4.420 nan 0.000 0.216 211 P C 1.473 178.568 177.300 -0.342 0.000 1.153 211 P CA 1.289 64.201 63.100 -0.314 0.000 0.848 211 P CB 0.256 31.633 31.700 -0.538 0.000 0.787 212 E N 0.252 120.180 120.200 -0.453 0.000 2.072 212 E HA -0.202 4.146 4.350 -0.003 0.000 0.191 212 E C 1.706 178.249 176.600 -0.094 0.000 0.985 212 E CA 1.057 57.310 56.400 -0.245 0.000 0.801 212 E CB -0.172 29.475 29.700 -0.088 0.000 0.750 212 E HN 0.302 nan 8.360 nan 0.000 0.452 213 E N 0.247 120.407 120.200 -0.065 0.000 2.152 213 E HA -0.114 4.234 4.350 -0.003 0.000 0.192 213 E C 2.168 178.780 176.600 0.020 0.000 0.983 213 E CA 0.766 57.158 56.400 -0.013 0.000 0.818 213 E CB -0.001 29.697 29.700 -0.004 0.000 0.758 213 E HN 0.362 nan 8.360 nan 0.000 0.467 214 I N 0.865 121.463 120.570 0.047 0.000 2.546 214 I HA -0.205 3.963 4.170 -0.003 0.000 0.255 214 I C 2.204 178.428 176.117 0.179 0.000 1.163 214 I CA 0.130 61.505 61.300 0.125 0.000 1.457 214 I CB -0.008 38.086 38.000 0.156 0.000 1.092 214 I HN 0.110 nan 8.210 nan 0.000 0.434 215 L N 2.288 123.569 121.223 0.097 0.000 1.991 215 L HA -0.211 4.127 4.340 -0.003 0.000 0.221 215 L C -0.317 176.596 176.870 0.071 0.000 1.079 215 L CA 2.639 57.469 54.840 -0.017 0.000 0.778 215 L CB -1.599 40.359 42.059 -0.168 0.000 0.893 215 L HN 0.163 nan 8.230 nan 0.000 0.437 216 P HA -0.099 nan 4.420 nan 0.000 0.225 216 P C 2.056 179.373 177.300 0.028 0.000 1.156 216 P CA 1.423 64.543 63.100 0.032 0.000 0.787 216 P CB 0.043 31.750 31.700 0.012 0.000 0.802 217 I N -1.485 119.100 120.570 0.024 0.000 2.286 217 I HA -0.174 3.994 4.170 -0.003 0.000 0.245 217 I C 2.442 178.550 176.117 -0.016 0.000 1.104 217 I CA 1.128 62.383 61.300 -0.075 0.000 1.397 217 I CB -0.617 37.302 38.000 -0.135 0.000 1.072 217 I HN -0.179 nan 8.210 nan 0.000 0.417 218 F N 1.603 121.552 119.950 -0.002 0.000 2.186 218 F HA -0.249 4.276 4.527 -0.003 0.000 0.299 218 F C 2.657 178.490 175.800 0.055 0.000 1.090 218 F CA 1.757 59.802 58.000 0.075 0.000 1.307 218 F CB -0.229 38.925 39.000 0.256 0.000 1.019 218 F HN 0.043 nan 8.300 nan 0.000 0.489 219 Q N 0.370 120.257 119.800 0.145 0.000 2.084 219 Q HA -0.277 4.061 4.340 -0.003 0.000 0.202 219 Q C 2.254 178.223 176.000 -0.052 0.000 0.978 219 Q CA 2.013 57.839 55.803 0.038 0.000 0.844 219 Q CB -0.433 28.339 28.738 0.057 0.000 0.898 219 Q HN 0.649 nan 8.270 nan 0.000 0.426 220 E N -0.068 120.118 120.200 -0.023 0.000 2.077 220 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 220 E C 2.057 178.684 176.600 0.045 0.000 0.989 220 E CA 1.175 57.594 56.400 0.032 0.000 0.800 220 E CB -0.157 29.561 29.700 0.031 0.000 0.746 220 E HN 0.408 nan 8.360 nan 0.000 0.452 221 L N 0.963 122.140 121.223 -0.077 0.000 2.017 221 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 221 L C 2.388 179.150 176.870 -0.179 0.000 1.073 221 L CA 2.497 57.277 54.840 -0.100 0.000 0.745 221 L CB -0.780 41.180 42.059 -0.165 0.000 0.894 221 L HN 0.245 nan 8.230 nan 0.000 0.432 222 S N -1.581 113.918 115.700 -0.334 0.000 2.442 222 S HA -0.226 4.242 4.470 -0.003 0.000 0.236 222 S C 1.831 176.308 174.600 -0.204 0.000 1.007 222 S CA 1.190 59.208 58.200 -0.305 0.000 0.965 222 S CB -0.620 62.379 63.200 -0.335 0.000 0.773 222 S HN 0.715 nan 8.310 nan 0.000 0.504 223 Q N -0.820 118.848 119.800 -0.221 0.000 2.389 223 Q HA 0.138 4.476 4.340 -0.003 0.000 0.204 223 Q C 0.507 176.182 176.000 -0.541 0.000 0.944 223 Q CA 0.791 56.369 55.803 -0.374 0.000 0.908 223 Q CB -0.040 28.412 28.738 -0.478 0.000 1.002 223 Q HN 0.774 nan 8.270 nan 0.000 0.493 224 Y N -1.185 119.056 120.300 -0.099 0.000 2.531 224 Y HA 0.246 4.794 4.550 -0.003 0.000 0.249 224 Y C 0.315 176.150 175.900 -0.107 0.000 1.168 224 Y CA -0.001 58.046 58.100 -0.088 0.000 1.226 224 Y CB 1.401 39.819 38.460 -0.071 0.000 1.177 224 Y HN -0.199 nan 8.280 nan 0.000 0.527 225 T N -0.263 114.267 114.554 -0.041 0.000 2.909 225 T HA 0.261 4.609 4.350 -0.003 0.000 0.299 225 T C -0.373 174.266 174.700 -0.103 0.000 1.073 225 T CA -0.645 61.410 62.100 -0.076 0.000 0.999 225 T CB 1.164 69.967 68.868 -0.109 0.000 1.098 225 T HN 0.220 nan 8.240 nan 0.000 0.477 226 D N 1.938 122.272 120.400 -0.109 0.000 2.395 226 D HA 0.211 4.849 4.640 -0.003 0.000 0.213 226 D C 0.446 176.636 176.300 -0.182 0.000 1.110 226 D CA -0.208 53.715 54.000 -0.130 0.000 0.835 226 D CB 0.273 41.001 40.800 -0.120 0.000 0.965 226 D HN 0.388 nan 8.370 nan 0.000 0.505 227 K N -0.029 120.273 120.400 -0.163 0.000 2.117 227 K HA 0.293 4.611 4.320 -0.003 0.000 0.240 227 K C 0.143 176.662 176.600 -0.134 0.000 1.031 227 K CA -0.641 55.522 56.287 -0.206 0.000 0.909 227 K CB 0.670 33.100 32.500 -0.117 0.000 1.097 227 K HN -0.065 nan 8.250 nan 0.000 0.492 228 F N 0.964 120.966 119.950 0.086 0.000 2.506 228 F HA 0.084 4.609 4.527 -0.003 0.000 0.351 228 F C 0.604 176.501 175.800 0.161 0.000 1.136 228 F CA -0.323 57.772 58.000 0.159 0.000 1.298 228 F CB 0.323 39.490 39.000 0.279 0.000 1.145 228 F HN 0.048 nan 8.300 nan 0.000 0.593 229 L N 2.915 124.388 121.223 0.417 0.000 2.346 229 L HA 0.715 5.053 4.340 -0.003 0.000 0.274 229 L C -0.900 176.229 176.870 0.431 0.000 1.007 229 L CA -0.941 54.117 54.840 0.364 0.000 0.818 229 L CB 1.942 44.197 42.059 0.328 0.000 1.284 229 L HN 0.277 nan 8.230 nan 0.000 0.424 230 V N 2.599 122.766 119.914 0.421 0.000 2.962 230 V HA 0.668 4.787 4.120 -0.003 0.000 0.313 230 V C -0.814 175.389 176.094 0.182 0.000 1.099 230 V CA -0.746 61.756 62.300 0.337 0.000 0.971 230 V CB 2.861 34.987 31.823 0.505 0.000 1.028 230 V HN 0.465 nan 8.190 nan 0.000 0.430 231 V N 2.611 122.486 119.914 -0.065 0.000 2.932 231 V HA 0.634 4.752 4.120 -0.003 0.000 0.307 231 V C -1.349 174.471 176.094 -0.458 0.000 1.147 231 V CA -0.141 61.963 62.300 -0.326 0.000 0.951 231 V CB 2.396 33.763 31.823 -0.760 0.000 1.031 231 V HN 1.045 nan 8.190 nan 0.000 0.426 232 E N 6.552 126.538 120.200 -0.357 0.000 2.768 232 E HA 0.346 4.694 4.350 -0.003 0.000 0.290 232 E C -2.852 173.620 176.600 -0.213 0.000 1.100 232 E CA -1.458 54.748 56.400 -0.324 0.000 0.768 232 E CB 2.112 31.736 29.700 -0.128 0.000 1.501 232 E HN 0.483 nan 8.360 nan 0.000 0.384 233 P HA 0.108 nan 4.420 nan 0.000 0.276 233 P C -0.464 176.809 177.300 -0.045 0.000 1.252 233 P CA -0.642 62.383 63.100 -0.124 0.000 0.802 233 P CB 0.751 32.335 31.700 -0.193 0.000 1.035 234 N N 0.041 118.673 118.700 -0.113 0.000 2.467 234 N HA 0.248 4.986 4.740 -0.003 0.000 0.262 234 N C 0.007 175.419 175.510 -0.164 0.000 1.234 234 N CA -0.276 52.688 53.050 -0.144 0.000 0.952 234 N CB 0.076 38.487 38.487 -0.127 0.000 1.158 234 N HN 0.331 nan 8.380 nan 0.000 0.463 235 A N 0.869 123.651 122.820 -0.063 0.000 2.981 235 A HA 0.508 4.826 4.320 -0.003 0.000 0.280 235 A C 1.092 178.686 177.584 0.016 0.000 1.743 235 A CA 0.462 52.494 52.037 -0.008 0.000 1.430 235 A CB -1.497 17.625 19.000 0.204 0.000 1.085 235 A HN 0.877 nan 8.150 nan 0.000 0.597 236 G N 1.144 109.867 108.800 -0.129 0.000 2.725 236 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.220 236 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.220 236 G C -0.424 174.501 174.900 0.042 0.000 1.357 236 G CA -0.376 44.707 45.100 -0.029 0.000 0.866 236 G HN 0.830 nan 8.290 nan 0.000 0.548 237 K N 1.905 122.331 120.400 0.043 0.000 2.276 237 K HA 0.421 4.739 4.320 -0.003 0.000 0.285 237 K C -2.133 174.500 176.600 0.054 0.000 1.062 237 K CA -1.226 55.091 56.287 0.050 0.000 0.918 237 K CB 1.565 34.081 32.500 0.027 0.000 1.055 237 K HN 0.460 nan 8.250 nan 0.000 0.477 238 P HA 0.038 nan 4.420 nan 0.000 0.268 238 P C -0.390 176.860 177.300 -0.084 0.000 1.205 238 P CA 0.087 63.139 63.100 -0.080 0.000 0.771 238 P CB 0.505 32.140 31.700 -0.108 0.000 0.858 239 I N -0.774 119.722 120.570 -0.123 0.000 3.074 239 I HA 0.603 4.772 4.170 -0.003 0.000 0.310 239 I C -1.085 174.974 176.117 -0.097 0.000 1.153 239 I CA -1.603 59.651 61.300 -0.077 0.000 0.993 239 I CB 2.394 40.370 38.000 -0.041 0.000 1.237 239 I HN -0.057 nan 8.210 nan 0.000 0.443 240 V N 3.301 123.177 119.914 -0.063 0.000 2.398 240 V HA 0.366 4.484 4.120 -0.003 0.000 0.286 240 V C 0.395 176.466 176.094 -0.039 0.000 1.026 240 V CA -0.180 62.086 62.300 -0.058 0.000 0.868 240 V CB 1.033 32.830 31.823 -0.043 0.000 0.982 240 V HN 0.899 nan 8.190 nan 0.000 0.443 241 E N 2.873 123.051 120.200 -0.037 0.000 2.045 241 E HA 0.170 4.518 4.350 -0.003 0.000 0.195 241 E C 0.054 176.644 176.600 -0.017 0.000 0.953 241 E CA 0.319 56.705 56.400 -0.023 0.000 0.859 241 E CB 0.257 29.944 29.700 -0.020 0.000 0.854 241 E HN 0.578 nan 8.360 nan 0.000 0.471 242 N N 0.047 118.737 118.700 -0.016 0.000 2.844 242 N HA 0.237 4.975 4.740 -0.003 0.000 0.268 242 N C -0.123 175.380 175.510 -0.011 0.000 1.574 242 N CA 0.536 53.579 53.050 -0.011 0.000 0.838 242 N CB 1.593 40.076 38.487 -0.007 0.000 1.177 242 N HN 0.434 nan 8.380 nan 0.000 0.495 243 G N 1.127 109.919 108.800 -0.013 0.000 2.992 243 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.229 243 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.229 243 G C -0.422 174.468 174.900 -0.017 0.000 1.969 243 G CA -0.412 44.681 45.100 -0.011 0.000 1.603 243 G HN 0.252 nan 8.290 nan 0.000 0.573 244 K N 2.198 122.585 120.400 -0.021 0.000 2.123 244 K HA 0.622 4.940 4.320 -0.003 0.000 0.248 244 K C 0.800 177.360 176.600 -0.068 0.000 0.969 244 K CA 0.239 56.506 56.287 -0.033 0.000 0.882 244 K CB 1.158 33.647 32.500 -0.018 0.000 1.080 244 K HN 0.860 nan 8.250 nan 0.000 0.441 245 T N -1.865 112.628 114.554 -0.103 0.000 2.855 245 T HA 0.290 4.638 4.350 -0.003 0.000 0.322 245 T C 0.543 175.071 174.700 -0.287 0.000 1.088 245 T CA -0.636 61.350 62.100 -0.191 0.000 1.104 245 T CB 0.311 69.035 68.868 -0.240 0.000 0.996 245 T HN 0.364 nan 8.240 nan 0.000 0.549 246 V N -0.559 119.140 119.914 -0.359 0.000 3.007 246 V HA 0.644 4.762 4.120 -0.003 0.000 0.311 246 V C -1.773 174.039 176.094 -0.469 0.000 1.120 246 V CA -1.589 60.498 62.300 -0.354 0.000 0.980 246 V CB 1.541 33.290 31.823 -0.122 0.000 1.033 246 V HN 0.861 nan 8.190 nan 0.000 0.429 247 Y N 3.689 124.005 120.300 0.028 0.000 2.593 247 Y HA 0.542 5.090 4.550 -0.003 0.000 0.331 247 Y C -1.384 174.556 175.900 0.067 0.000 0.986 247 Y CA -2.206 55.914 58.100 0.034 0.000 1.262 247 Y CB 1.384 39.858 38.460 0.024 0.000 1.098 247 Y HN 0.562 nan 8.280 nan 0.000 0.506 248 P HA -0.119 nan 4.420 nan 0.000 0.223 248 P C 0.306 177.710 177.300 0.173 0.000 1.151 248 P CA 0.696 63.874 63.100 0.129 0.000 0.787 248 P CB 0.845 32.589 31.700 0.075 0.000 0.788 249 L N 1.182 122.529 121.223 0.207 0.000 2.562 249 L HA 0.016 4.354 4.340 -0.003 0.000 0.271 249 L C 0.961 178.071 176.870 0.399 0.000 1.167 249 L CA 0.361 55.352 54.840 0.252 0.000 0.917 249 L CB 0.073 42.243 42.059 0.184 0.000 1.187 249 L HN 0.013 nan 8.230 nan 0.000 0.482 250 K N 5.435 125.999 120.400 0.273 0.000 2.138 250 K HA 0.174 4.492 4.320 -0.003 0.000 0.251 250 K C -1.556 175.106 176.600 0.103 0.000 1.015 250 K CA -1.521 54.860 56.287 0.156 0.000 0.917 250 K CB 0.424 32.983 32.500 0.097 0.000 1.021 250 K HN 0.280 nan 8.250 nan 0.000 0.485 251 P HA -0.247 nan 4.420 nan 0.000 0.214 251 P C 0.925 178.205 177.300 -0.033 0.000 1.172 251 P CA 1.565 64.445 63.100 -0.366 0.000 0.925 251 P CB 0.041 31.410 31.700 -0.553 0.000 0.793 252 H N -0.780 118.310 119.070 0.034 0.000 2.319 252 H HA -0.117 4.437 4.556 -0.003 0.000 0.299 252 H C 1.544 176.966 175.328 0.158 0.000 1.092 252 H CA 1.798 57.895 56.048 0.083 0.000 1.302 252 H CB -0.924 28.855 29.762 0.030 0.000 1.373 252 H HN 0.183 nan 8.280 nan 0.000 0.497 253 D N 0.117 120.694 120.400 0.294 0.000 2.263 253 D HA -0.125 4.513 4.640 -0.003 0.000 0.208 253 D C 1.944 178.478 176.300 0.390 0.000 0.971 253 D CA 0.508 54.659 54.000 0.252 0.000 0.867 253 D CB -0.431 40.497 40.800 0.214 0.000 0.929 253 D HN 0.208 nan 8.370 nan 0.000 0.492 254 F N 1.519 121.682 119.950 0.354 0.000 2.123 254 F HA 0.172 4.697 4.527 -0.003 0.000 0.289 254 F C 2.292 178.412 175.800 0.533 0.000 1.099 254 F CA 0.773 59.093 58.000 0.534 0.000 1.234 254 F CB -0.788 38.605 39.000 0.654 0.000 1.034 254 F HN -0.062 nan 8.300 nan 0.000 0.479 255 A N 0.347 123.630 122.820 0.772 0.000 1.986 255 A HA -0.197 4.121 4.320 -0.003 0.000 0.220 255 A C 2.231 179.943 177.584 0.212 0.000 1.171 255 A CA 2.340 54.660 52.037 0.471 0.000 0.640 255 A CB -1.764 17.433 19.000 0.329 0.000 0.811 255 A HN 0.482 nan 8.150 nan 0.000 0.451 256 V N -3.440 116.565 119.914 0.152 0.000 2.828 256 V HA -0.227 3.891 4.120 -0.003 0.000 0.260 256 V C 1.880 177.925 176.094 -0.082 0.000 1.101 256 V CA 2.188 64.478 62.300 -0.016 0.000 1.123 256 V CB -1.401 30.357 31.823 -0.108 0.000 0.704 256 V HN 0.690 nan 8.190 nan 0.000 0.493 257 H N -0.203 118.971 119.070 0.174 0.000 2.548 257 H HA 0.275 4.829 4.556 -0.003 0.000 0.268 257 H C 2.228 177.636 175.328 0.134 0.000 0.975 257 H CA 1.267 57.416 56.048 0.168 0.000 1.195 257 H CB 0.231 30.181 29.762 0.314 0.000 1.397 257 H HN 0.475 nan 8.280 nan 0.000 0.572 258 I N 0.905 121.498 120.570 0.037 0.000 2.194 258 I HA -0.289 3.879 4.170 -0.003 0.000 0.246 258 I C 2.009 178.113 176.117 -0.022 0.000 1.093 258 I CA 1.285 62.436 61.300 -0.249 0.000 1.355 258 I CB -0.097 37.564 38.000 -0.564 0.000 1.046 258 I HN 0.086 nan 8.210 nan 0.000 0.413 259 D N 0.634 121.035 120.400 0.003 0.000 2.123 259 D HA -0.158 4.480 4.640 -0.003 0.000 0.196 259 D C 2.396 178.764 176.300 0.112 0.000 0.992 259 D CA 1.938 55.979 54.000 0.069 0.000 0.833 259 D CB -0.256 40.564 40.800 0.033 0.000 0.954 259 D HN 0.412 nan 8.370 nan 0.000 0.455 260 S N -0.170 115.556 115.700 0.043 0.000 2.382 260 S HA -0.203 4.265 4.470 -0.003 0.000 0.228 260 S C 2.127 176.676 174.600 -0.086 0.000 1.027 260 S CA 0.740 58.915 58.200 -0.043 0.000 0.991 260 S CB -0.797 62.331 63.200 -0.120 0.000 0.823 260 S HN 0.236 nan 8.310 nan 0.000 0.469 261 Y N 0.439 120.775 120.300 0.061 0.000 2.263 261 Y HA 0.065 4.614 4.550 -0.003 0.000 0.292 261 Y C 2.390 178.344 175.900 0.089 0.000 1.130 261 Y CA 0.630 58.722 58.100 -0.013 0.000 1.179 261 Y CB -0.874 37.555 38.460 -0.052 0.000 0.998 261 Y HN 0.413 nan 8.280 nan 0.000 0.532 262 Y N 1.122 121.500 120.300 0.131 0.000 2.224 262 Y HA -0.230 4.318 4.550 -0.003 0.000 0.289 262 Y C 1.893 177.858 175.900 0.108 0.000 1.146 262 Y CA 1.795 59.957 58.100 0.102 0.000 1.182 262 Y CB -0.118 38.362 38.460 0.035 0.000 0.983 262 Y HN 0.161 nan 8.280 nan 0.000 0.524 263 E N 0.169 120.383 120.200 0.024 0.000 2.274 263 E HA -0.116 4.232 4.350 -0.003 0.000 0.194 263 E C 1.494 178.076 176.600 -0.029 0.000 0.996 263 E CA 0.855 57.218 56.400 -0.062 0.000 0.840 263 E CB -0.075 29.641 29.700 0.025 0.000 0.772 263 E HN 0.514 nan 8.360 nan 0.000 0.491 264 L N -0.156 121.119 121.223 0.087 0.000 2.629 264 L HA 0.191 4.529 4.340 -0.003 0.000 0.230 264 L C 1.056 178.061 176.870 0.225 0.000 1.151 264 L CA 0.162 55.115 54.840 0.190 0.000 0.924 264 L CB 0.116 42.413 42.059 0.398 0.000 1.137 264 L HN 0.271 nan 8.230 nan 0.000 0.457 265 G N 0.196 109.057 108.800 0.101 0.000 2.132 265 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.234 265 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.234 265 G C 0.278 175.329 174.900 0.253 0.000 0.989 265 G CA 0.208 45.366 45.100 0.096 0.000 0.676 265 G HN 0.147 nan 8.290 nan 0.000 0.522 266 V N -0.005 120.132 119.914 0.371 0.000 2.788 266 V HA 0.283 4.401 4.120 -0.003 0.000 0.307 266 V C 1.284 177.573 176.094 0.324 0.000 1.069 266 V CA 1.740 64.298 62.300 0.430 0.000 1.173 266 V CB 0.788 32.791 31.823 0.301 0.000 0.925 266 V HN 0.482 nan 8.190 nan 0.000 0.492 267 N N 4.378 123.274 118.700 0.326 0.000 2.397 267 N HA 0.419 5.157 4.740 -0.003 0.000 0.190 267 N C -0.623 174.998 175.510 0.185 0.000 1.099 267 N CA 0.044 53.250 53.050 0.259 0.000 0.876 267 N CB 0.558 39.233 38.487 0.314 0.000 1.143 267 N HN 0.577 nan 8.380 nan 0.000 0.468 268 I N 0.397 121.090 120.570 0.206 0.000 2.571 268 I HA 0.294 4.462 4.170 -0.003 0.000 0.289 268 I C -1.731 174.476 176.117 0.149 0.000 1.115 268 I CA -0.814 60.579 61.300 0.154 0.000 1.045 268 I CB 2.142 40.233 38.000 0.152 0.000 1.238 268 I HN -0.124 nan 8.210 nan 0.000 0.424 269 F N 4.837 124.752 119.950 -0.059 0.000 2.532 269 F HA 0.907 5.432 4.527 -0.003 0.000 0.321 269 F C 0.081 175.766 175.800 -0.193 0.000 1.089 269 F CA -0.106 57.788 58.000 -0.176 0.000 0.926 269 F CB 2.020 40.885 39.000 -0.225 0.000 1.168 269 F HN 0.502 nan 8.300 nan 0.000 0.459 270 G N 1.831 110.132 108.800 -0.831 0.000 2.619 270 G HA2 0.549 4.507 3.960 -0.003 0.000 0.305 270 G HA3 0.549 4.507 3.960 -0.003 0.000 0.305 270 G C -1.562 172.936 174.900 -0.671 0.000 1.330 270 G CA -0.347 44.462 45.100 -0.485 0.000 0.789 270 G HN 1.030 nan 8.290 nan 0.000 0.487 271 G N -1.902 106.719 108.800 -0.298 0.000 2.569 271 G HA2 0.572 4.530 3.960 -0.003 0.000 0.300 271 G HA3 0.572 4.530 3.960 -0.003 0.000 0.300 271 G C -0.660 174.154 174.900 -0.143 0.000 1.269 271 G CA 0.047 45.045 45.100 -0.171 0.000 0.959 271 G HN 0.924 nan 8.290 nan 0.000 0.478 272 C N -0.809 118.429 119.300 -0.103 0.000 3.036 272 C HA 0.577 5.035 4.460 -0.003 0.000 0.227 272 C C 1.124 175.959 174.990 -0.258 0.000 2.998 272 C CA -0.366 58.555 59.018 -0.163 0.000 1.926 272 C CB 0.522 28.177 27.740 -0.141 0.000 3.074 272 C HN 0.817 nan 8.230 nan 0.000 0.408 273 C N 2.222 121.302 119.300 -0.367 0.000 2.437 273 C HA 0.420 4.878 4.460 -0.003 0.000 0.399 273 C C 1.534 175.935 174.990 -0.981 0.000 1.478 273 C CA 1.663 60.294 59.018 -0.644 0.000 1.538 273 C CB -1.106 26.209 27.740 -0.707 0.000 2.506 273 C HN 1.280 nan 8.230 nan 0.000 0.603 274 G N 3.464 111.856 108.800 -0.680 0.000 2.194 274 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.236 274 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.236 274 G C 0.072 174.819 174.900 -0.254 0.000 0.987 274 G CA 0.256 45.167 45.100 -0.314 0.000 0.635 274 G HN 0.741 nan 8.290 nan 0.000 0.520 275 T N 2.244 116.605 114.554 -0.322 0.000 2.832 275 T HA 0.551 4.899 4.350 -0.003 0.000 0.296 275 T C 0.745 175.308 174.700 -0.229 0.000 0.968 275 T CA 0.737 62.554 62.100 -0.472 0.000 1.107 275 T CB 1.506 70.211 68.868 -0.271 0.000 0.916 275 T HN 0.910 nan 8.240 nan 0.000 0.517 276 T N 0.816 115.319 114.554 -0.085 0.000 2.938 276 T HA 0.468 4.816 4.350 -0.003 0.000 0.285 276 T C -2.194 172.596 174.700 0.151 0.000 1.028 276 T CA -2.296 59.878 62.100 0.124 0.000 1.005 276 T CB 1.409 70.379 68.868 0.170 0.000 1.157 276 T HN 0.067 nan 8.240 nan 0.000 0.550 277 P HA -0.005 nan 4.420 nan 0.000 0.220 277 P C 1.306 178.543 177.300 -0.105 0.000 1.148 277 P CA 0.750 63.744 63.100 -0.177 0.000 0.803 277 P CB 0.146 31.585 31.700 -0.435 0.000 0.782 278 E N -1.255 118.883 120.200 -0.104 0.000 2.106 278 E HA -0.216 4.132 4.350 -0.003 0.000 0.192 278 E C 1.560 177.978 176.600 -0.302 0.000 0.984 278 E CA 1.005 57.299 56.400 -0.176 0.000 0.806 278 E CB -0.178 29.418 29.700 -0.173 0.000 0.750 278 E HN 0.336 nan 8.360 nan 0.000 0.458 279 H N -0.486 118.358 119.070 -0.377 0.000 2.293 279 H HA -0.098 4.456 4.556 -0.003 0.000 0.300 279 H C 2.161 176.768 175.328 -1.202 0.000 1.082 279 H CA 1.697 57.279 56.048 -0.776 0.000 1.308 279 H CB -0.205 29.115 29.762 -0.735 0.000 1.375 279 H HN 0.001 nan 8.280 nan 0.000 0.495 280 V N 0.904 120.497 119.914 -0.535 0.000 2.332 280 V HA -0.279 3.839 4.120 -0.003 0.000 0.248 280 V C 2.250 178.241 176.094 -0.171 0.000 1.055 280 V CA 1.820 63.964 62.300 -0.260 0.000 1.038 280 V CB -0.413 31.462 31.823 0.086 0.000 0.651 280 V HN 0.369 nan 8.190 nan 0.000 0.450 281 K N -0.648 119.645 120.400 -0.178 0.000 2.063 281 K HA -0.219 4.099 4.320 -0.003 0.000 0.208 281 K C 2.106 178.619 176.600 -0.145 0.000 1.048 281 K CA 1.677 57.888 56.287 -0.128 0.000 0.928 281 K CB -0.317 32.103 32.500 -0.134 0.000 0.713 281 K HN 0.303 nan 8.250 nan 0.000 0.442 282 L N 0.321 121.390 121.223 -0.257 0.000 2.109 282 L HA -0.083 4.255 4.340 -0.003 0.000 0.207 282 L C 1.794 178.628 176.870 -0.060 0.000 1.086 282 L CA 1.552 56.256 54.840 -0.227 0.000 0.760 282 L CB -0.447 41.380 42.059 -0.387 0.000 0.910 282 L HN 0.026 nan 8.230 nan 0.000 0.437 283 F N 0.067 119.955 119.950 -0.104 0.000 2.161 283 F HA -0.169 4.356 4.527 -0.003 0.000 0.300 283 F C 2.758 178.498 175.800 -0.100 0.000 1.089 283 F CA 1.400 59.336 58.000 -0.107 0.000 1.282 283 F CB -1.190 37.785 39.000 -0.041 0.000 1.010 283 F HN 0.148 nan 8.300 nan 0.000 0.485 284 R N 1.106 121.675 120.500 0.116 0.000 2.083 284 R HA -0.152 4.186 4.340 -0.003 0.000 0.237 284 R C 2.030 178.331 176.300 0.001 0.000 1.137 284 R CA 1.736 57.861 56.100 0.042 0.000 0.951 284 R CB -0.452 29.859 30.300 0.018 0.000 0.851 284 R HN 0.189 nan 8.270 nan 0.000 0.434 285 K N -0.617 119.776 120.400 -0.012 0.000 2.026 285 K HA -0.092 4.226 4.320 -0.003 0.000 0.208 285 K C 1.989 178.571 176.600 -0.030 0.000 1.048 285 K CA 1.737 58.009 56.287 -0.025 0.000 0.929 285 K CB -0.163 32.318 32.500 -0.032 0.000 0.713 285 K HN 0.049 nan 8.250 nan 0.000 0.439 286 V N 1.420 121.320 119.914 -0.024 0.000 2.379 286 V HA -0.186 3.932 4.120 -0.003 0.000 0.245 286 V C 2.140 178.176 176.094 -0.096 0.000 1.044 286 V CA 1.102 63.375 62.300 -0.045 0.000 1.036 286 V CB -0.329 31.481 31.823 -0.022 0.000 0.664 286 V HN 0.220 nan 8.190 nan 0.000 0.453 287 L N 0.686 121.846 121.223 -0.105 0.000 2.027 287 L HA 0.224 4.562 4.340 -0.003 0.000 0.206 287 L C 1.550 178.340 176.870 -0.133 0.000 1.074 287 L CA 2.115 56.863 54.840 -0.154 0.000 0.745 287 L CB -1.172 40.810 42.059 -0.127 0.000 0.898 287 L HN 0.483 nan 8.230 nan 0.000 0.433 288 G N -0.321 108.429 108.800 -0.083 0.000 2.566 288 G HA2 -0.426 3.533 3.960 -0.003 0.000 0.280 288 G HA3 -0.426 3.533 3.960 -0.003 0.000 0.280 288 G C -0.155 174.704 174.900 -0.069 0.000 1.225 288 G CA 0.348 45.405 45.100 -0.071 0.000 0.966 288 G HN 0.739 nan 8.290 nan 0.000 0.560 289 N N 0.933 119.592 118.700 -0.068 0.000 2.518 289 N HA 0.590 5.328 4.740 -0.003 0.000 0.254 289 N C -0.238 175.233 175.510 -0.065 0.000 0.979 289 N CA -0.404 52.615 53.050 -0.050 0.000 0.930 289 N CB 0.525 38.994 38.487 -0.031 0.000 1.152 289 N HN 0.695 nan 8.380 nan 0.000 0.505 290 R N 1.879 122.341 120.500 -0.063 0.000 2.744 290 R HA 0.383 4.721 4.340 -0.003 0.000 0.279 290 R C -0.779 175.571 176.300 0.083 0.000 0.977 290 R CA -0.999 55.065 56.100 -0.060 0.000 0.906 290 R CB 2.250 32.366 30.300 -0.305 0.000 1.197 290 R HN 0.361 nan 8.270 nan 0.000 0.463 291 K N 2.921 123.414 120.400 0.155 0.000 2.183 291 K HA 0.335 4.653 4.320 -0.003 0.000 0.274 291 K C -2.323 174.452 176.600 0.292 0.000 1.009 291 K CA -1.850 54.545 56.287 0.179 0.000 0.888 291 K CB 1.062 33.640 32.500 0.130 0.000 1.078 291 K HN 0.197 nan 8.250 nan 0.000 0.459 292 P HA -0.084 nan 4.420 nan 0.000 0.266 292 P C -0.855 176.476 177.300 0.052 0.000 1.193 292 P CA -0.330 62.878 63.100 0.181 0.000 0.770 292 P CB 0.370 32.185 31.700 0.192 0.000 0.836 293 L N 2.855 124.003 121.223 -0.125 0.000 2.375 293 L HA 0.188 4.526 4.340 -0.003 0.000 0.271 293 L C 0.741 177.585 176.870 -0.044 0.000 1.107 293 L CA 0.064 54.822 54.840 -0.136 0.000 0.806 293 L CB 0.105 41.991 42.059 -0.289 0.000 1.146 293 L HN 0.327 nan 8.230 nan 0.000 0.447 294 Q N 3.260 123.044 119.800 -0.027 0.000 2.299 294 Q HA 0.413 4.751 4.340 -0.003 0.000 0.246 294 Q C -0.546 175.434 176.000 -0.034 0.000 0.935 294 Q CA -0.088 55.705 55.803 -0.016 0.000 0.887 294 Q CB 1.306 30.038 28.738 -0.010 0.000 1.223 294 Q HN 0.471 nan 8.270 nan 0.000 0.439 295 R N 1.028 121.505 120.500 -0.039 0.000 2.795 295 R HA 0.448 4.786 4.340 -0.003 0.000 0.275 295 R C -0.495 175.766 176.300 -0.064 0.000 0.981 295 R CA -0.907 55.160 56.100 -0.055 0.000 0.917 295 R CB 1.844 32.108 30.300 -0.061 0.000 1.202 295 R HN 0.193 nan 8.270 nan 0.000 0.469 296 K N 3.267 123.623 120.400 -0.074 0.000 2.483 296 K HA 0.184 4.502 4.320 -0.003 0.000 0.256 296 K C -0.825 175.712 176.600 -0.105 0.000 0.961 296 K CA -0.469 55.772 56.287 -0.077 0.000 0.873 296 K CB 1.302 33.764 32.500 -0.063 0.000 1.107 296 K HN 0.645 nan 8.250 nan 0.000 0.432 297 K N 2.663 122.997 120.400 -0.110 0.000 2.202 297 K HA 0.236 4.554 4.320 -0.003 0.000 0.264 297 K C -0.482 176.029 176.600 -0.147 0.000 1.010 297 K CA -0.348 55.851 56.287 -0.147 0.000 0.940 297 K CB 1.136 33.567 32.500 -0.116 0.000 0.983 297 K HN 0.248 nan 8.250 nan 0.000 0.475 298 K N 1.527 121.786 120.400 -0.236 0.000 2.218 298 K HA 0.162 4.480 4.320 -0.003 0.000 0.276 298 K C -0.304 176.276 176.600 -0.033 0.000 1.022 298 K CA -0.770 55.414 56.287 -0.173 0.000 0.946 298 K CB 1.037 33.348 32.500 -0.315 0.000 1.000 298 K HN 0.441 nan 8.250 nan 0.000 0.468 299 R N 3.297 123.807 120.500 0.017 0.000 2.494 299 R HA 0.503 4.841 4.340 -0.003 0.000 0.305 299 R C -1.017 175.338 176.300 0.092 0.000 0.959 299 R CA -0.573 55.558 56.100 0.052 0.000 0.864 299 R CB 0.561 30.866 30.300 0.008 0.000 1.159 299 R HN 0.781 nan 8.270 nan 0.000 0.446 300 I N -0.381 120.256 120.570 0.111 0.000 2.994 300 I HA 0.600 4.768 4.170 -0.003 0.000 0.306 300 I C -1.515 174.665 176.117 0.105 0.000 1.195 300 I CA -1.246 60.131 61.300 0.129 0.000 1.001 300 I CB 2.235 40.325 38.000 0.151 0.000 1.244 300 I HN 0.588 nan 8.210 nan 0.000 0.437 301 F N 3.972 123.939 119.950 0.029 0.000 2.334 301 F HA 0.839 5.364 4.527 -0.003 0.000 0.367 301 F C -0.184 175.675 175.800 0.098 0.000 1.115 301 F CA -0.188 57.810 58.000 -0.004 0.000 1.116 301 F CB 0.740 39.699 39.000 -0.068 0.000 1.230 301 F HN 0.802 nan 8.300 nan 0.000 0.484 302 A N 5.026 127.703 122.820 -0.237 0.000 2.587 302 A HA 0.806 5.124 4.320 -0.003 0.000 0.293 302 A C -1.496 176.015 177.584 -0.122 0.000 1.087 302 A CA -0.408 51.624 52.037 -0.009 0.000 0.692 302 A CB 1.449 20.457 19.000 0.013 0.000 1.291 302 A HN 1.017 nan 8.150 nan 0.000 0.407 303 V N -0.846 119.096 119.914 0.048 0.000 3.046 303 V HA 1.006 5.124 4.120 -0.003 0.000 0.316 303 V C -0.126 176.007 176.094 0.065 0.000 1.104 303 V CA -0.073 62.245 62.300 0.029 0.000 1.006 303 V CB 1.378 33.257 31.823 0.093 0.000 1.058 303 V HN 1.896 nan 8.190 nan 0.000 0.440 304 S N 0.931 116.691 115.700 0.100 0.000 2.638 304 S HA 0.921 5.389 4.470 -0.003 0.000 0.274 304 S C -0.469 174.222 174.600 0.151 0.000 1.157 304 S CA -0.043 58.220 58.200 0.105 0.000 0.826 304 S CB 1.639 64.883 63.200 0.074 0.000 1.139 304 S HN 2.166 nan 8.310 nan 0.000 0.474 305 S N -0.544 115.181 115.700 0.042 0.000 2.745 305 S HA 0.723 5.191 4.470 -0.003 0.000 0.306 305 S C -2.602 171.923 174.600 -0.126 0.000 1.137 305 S CA -1.624 56.526 58.200 -0.083 0.000 0.900 305 S CB 0.866 64.018 63.200 -0.079 0.000 1.176 305 S HN 0.412 nan 8.310 nan 0.000 0.520 306 P HA -0.055 nan 4.420 nan 0.000 0.216 306 P C 1.225 178.484 177.300 -0.068 0.000 1.150 306 P CA 1.688 64.676 63.100 -0.186 0.000 0.837 306 P CB 0.010 31.482 31.700 -0.379 0.000 0.786 307 S N -4.162 111.496 115.700 -0.070 0.000 2.540 307 S HA 0.205 4.673 4.470 -0.003 0.000 0.222 307 S C 0.658 175.259 174.600 0.001 0.000 1.008 307 S CA -0.121 58.072 58.200 -0.012 0.000 0.939 307 S CB -0.048 63.151 63.200 -0.003 0.000 0.865 307 S HN -0.172 nan 8.310 nan 0.000 0.499 308 K N 1.379 121.776 120.400 -0.006 0.000 2.397 308 K HA 0.524 4.842 4.320 -0.003 0.000 0.253 308 K C -1.812 174.799 176.600 0.019 0.000 0.932 308 K CA -0.561 55.731 56.287 0.008 0.000 0.795 308 K CB 2.089 34.593 32.500 0.008 0.000 1.159 308 K HN 0.259 nan 8.250 nan 0.000 0.424 309 L N 3.354 124.587 121.223 0.017 0.000 2.316 309 L HA 0.354 4.692 4.340 -0.003 0.000 0.280 309 L C -1.192 175.694 176.870 0.026 0.000 1.006 309 L CA -0.654 54.195 54.840 0.015 0.000 0.836 309 L CB 1.506 43.558 42.059 -0.012 0.000 1.221 309 L HN 0.286 nan 8.230 nan 0.000 0.418 310 V N 4.626 124.564 119.914 0.041 0.000 2.318 310 V HA 0.387 4.505 4.120 -0.003 0.000 0.271 310 V C 0.398 176.533 176.094 0.068 0.000 1.030 310 V CA -0.339 61.984 62.300 0.039 0.000 0.844 310 V CB 0.971 32.787 31.823 -0.011 0.000 1.015 310 V HN 0.819 nan 8.190 nan 0.000 0.460 311 T N 5.332 119.947 114.554 0.103 0.000 2.889 311 T HA 0.415 4.763 4.350 -0.003 0.000 0.291 311 T C 0.137 174.890 174.700 0.089 0.000 0.995 311 T CA 0.005 62.207 62.100 0.169 0.000 1.092 311 T CB 0.556 69.517 68.868 0.155 0.000 0.954 311 T HN 0.385 nan 8.240 nan 0.000 0.506 312 F N 3.090 123.094 119.950 0.089 0.000 2.669 312 F HA 0.164 4.690 4.527 -0.003 0.000 0.353 312 F C 1.098 176.887 175.800 -0.018 0.000 1.192 312 F CA -0.645 57.338 58.000 -0.028 0.000 1.317 312 F CB -0.043 38.981 39.000 0.040 0.000 1.652 312 F HN 0.564 nan 8.300 nan 0.000 0.608 313 D N -1.545 118.916 120.400 0.102 0.000 2.431 313 D HA 0.025 4.663 4.640 -0.003 0.000 0.213 313 D C 0.308 176.714 176.300 0.177 0.000 1.130 313 D CA 0.119 54.210 54.000 0.153 0.000 0.834 313 D CB -0.186 40.721 40.800 0.177 0.000 0.985 313 D HN 0.396 nan 8.370 nan 0.000 0.504 314 H N -2.528 116.558 119.070 0.027 0.000 2.990 314 H HA 0.338 4.892 4.556 -0.003 0.000 0.336 314 H C -1.486 173.861 175.328 0.030 0.000 1.306 314 H CA -1.212 54.862 56.048 0.043 0.000 1.118 314 H CB 0.119 29.895 29.762 0.023 0.000 1.856 314 H HN -0.134 nan 8.280 nan 0.000 0.538 315 F N 2.074 121.987 119.950 -0.062 0.000 2.541 315 F HA 0.277 4.803 4.527 -0.001 0.000 0.378 315 F C -0.398 175.277 175.800 -0.209 0.000 1.068 315 F CA -0.053 57.880 58.000 -0.112 0.000 1.199 315 F CB 0.311 39.307 39.000 -0.008 0.000 1.091 315 F HN 0.290 nan 8.300 nan 0.000 0.555 316 V N 7.641 127.039 119.914 -0.859 0.000 2.383 316 V HA 0.218 4.336 4.120 -0.003 0.000 0.275 316 V C -0.279 175.497 176.094 -0.530 0.000 1.036 316 V CA -0.842 61.056 62.300 -0.671 0.000 0.889 316 V CB 1.206 32.456 31.823 -0.954 0.000 0.985 316 V HN 0.484 nan 8.190 nan 0.000 0.459 317 V N 7.148 126.964 119.914 -0.164 0.000 2.432 317 V HA 0.361 4.479 4.120 -0.003 0.000 0.271 317 V C 0.099 176.167 176.094 -0.044 0.000 1.046 317 V CA -0.094 62.195 62.300 -0.018 0.000 0.945 317 V CB 1.115 33.003 31.823 0.107 0.000 0.992 317 V HN 0.649 nan 8.190 nan 0.000 0.471 318 I N 4.628 125.178 120.570 -0.034 0.000 2.328 318 I HA 0.393 4.561 4.170 -0.003 0.000 0.287 318 I C 1.099 177.217 176.117 0.003 0.000 1.012 318 I CA -0.265 61.025 61.300 -0.017 0.000 1.195 318 I CB 1.360 39.352 38.000 -0.013 0.000 1.350 318 I HN 0.692 nan 8.210 nan 0.000 0.464 319 G N 4.657 113.459 108.800 0.003 0.000 2.313 319 G HA2 0.046 4.004 3.960 -0.003 0.000 0.250 319 G HA3 0.046 4.004 3.960 -0.003 0.000 0.250 319 G C 0.845 175.739 174.900 -0.010 0.000 1.281 319 G CA -0.277 44.826 45.100 0.004 0.000 0.917 319 G HN 0.916 nan 8.290 nan 0.000 0.501 320 E N 2.140 122.336 120.200 -0.007 0.000 2.400 320 E HA -0.026 4.322 4.350 -0.003 0.000 0.195 320 E C 1.920 178.502 176.600 -0.030 0.000 1.012 320 E CA -0.242 56.144 56.400 -0.022 0.000 0.875 320 E CB 0.046 29.739 29.700 -0.012 0.000 0.859 320 E HN 0.573 nan 8.360 nan 0.000 0.498 321 R N 0.979 121.468 120.500 -0.018 0.000 2.117 321 R HA -0.045 4.293 4.340 -0.003 0.000 0.243 321 R C 0.982 177.266 176.300 -0.027 0.000 1.143 321 R CA 1.139 57.230 56.100 -0.015 0.000 0.968 321 R CB -0.535 29.764 30.300 -0.001 0.000 0.863 321 R HN 0.266 nan 8.270 nan 0.000 0.444 322 I N 2.433 122.975 120.570 -0.046 0.000 2.382 322 I HA -0.004 4.165 4.170 -0.003 0.000 0.297 322 I C -0.051 175.997 176.117 -0.115 0.000 1.172 322 I CA 0.074 61.330 61.300 -0.073 0.000 1.825 322 I CB -0.476 37.466 38.000 -0.097 0.000 1.509 322 I HN 0.102 nan 8.210 nan 0.000 0.842 323 N N 6.574 125.228 118.700 -0.077 0.000 2.572 323 N HA 0.214 4.952 4.740 -0.003 0.000 0.287 323 N C -2.128 173.350 175.510 -0.053 0.000 1.136 323 N CA -1.364 51.631 53.050 -0.091 0.000 0.900 323 N CB 2.442 40.874 38.487 -0.092 0.000 1.484 323 N HN -0.025 nan 8.380 nan 0.000 0.526 324 P HA -0.003 nan 4.420 nan 0.000 0.230 324 P C 0.214 177.429 177.300 -0.141 0.000 1.158 324 P CA 0.259 63.356 63.100 -0.005 0.000 0.769 324 P CB 0.133 31.913 31.700 0.134 0.000 0.807 325 A N 0.747 123.458 122.820 -0.183 0.000 2.545 325 A HA 0.394 4.712 4.320 -0.003 0.000 0.253 325 A C 1.537 179.066 177.584 -0.091 0.000 1.074 325 A CA 0.590 52.514 52.037 -0.189 0.000 0.760 325 A CB -1.315 17.580 19.000 -0.174 0.000 1.005 325 A HN 0.350 nan 8.150 nan 0.000 0.506 326 G N 2.565 111.321 108.800 -0.074 0.000 2.153 326 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.252 326 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.252 326 G C 0.226 175.138 174.900 0.020 0.000 0.994 326 G CA 0.655 45.755 45.100 -0.001 0.000 0.698 326 G HN 0.952 nan 8.290 nan 0.000 0.521 327 R N -0.202 120.313 120.500 0.025 0.000 2.407 327 R HA 0.339 4.677 4.340 -0.003 0.000 0.298 327 R C 1.314 177.688 176.300 0.123 0.000 1.166 327 R CA -0.612 55.527 56.100 0.065 0.000 1.006 327 R CB 0.960 31.296 30.300 0.059 0.000 1.145 327 R HN 0.202 nan 8.270 nan 0.000 0.538 328 K N 1.248 121.715 120.400 0.113 0.000 1.987 328 K HA -0.260 4.058 4.320 -0.003 0.000 0.216 328 K C 1.785 178.469 176.600 0.141 0.000 1.051 328 K CA 1.696 58.067 56.287 0.140 0.000 0.942 328 K CB 0.035 32.591 32.500 0.093 0.000 0.722 328 K HN 0.069 nan 8.250 nan 0.000 0.444 329 K N 1.478 121.936 120.400 0.097 0.000 2.063 329 K HA -0.163 4.155 4.320 -0.003 0.000 0.208 329 K C 1.968 178.625 176.600 0.094 0.000 1.048 329 K CA 1.179 57.512 56.287 0.077 0.000 0.928 329 K CB -0.504 32.031 32.500 0.057 0.000 0.713 329 K HN 0.072 nan 8.250 nan 0.000 0.442 330 L N 0.159 121.456 121.223 0.125 0.000 2.027 330 L HA -0.055 4.283 4.340 -0.003 0.000 0.206 330 L C 2.157 179.165 176.870 0.229 0.000 1.074 330 L CA 1.820 56.749 54.840 0.149 0.000 0.745 330 L CB -0.839 41.301 42.059 0.135 0.000 0.898 330 L HN 0.498 nan 8.230 nan 0.000 0.433 331 W N 0.129 121.444 121.300 0.024 0.000 2.338 331 W HA -0.298 4.360 4.660 -0.003 0.000 0.304 331 W C 2.109 178.637 176.519 0.015 0.000 1.212 331 W CA 1.394 58.755 57.345 0.025 0.000 1.264 331 W CB -0.006 29.466 29.460 0.020 0.000 1.142 331 W HN 0.354 nan 8.180 nan 0.000 0.512 332 A N 0.553 123.357 122.820 -0.028 0.000 1.898 332 A HA -0.129 4.189 4.320 -0.003 0.000 0.216 332 A C 1.151 178.627 177.584 -0.181 0.000 1.181 332 A CA 1.115 53.036 52.037 -0.195 0.000 0.620 332 A CB -0.738 18.220 19.000 -0.071 0.000 0.819 332 A HN 0.165 nan 8.150 nan 0.000 0.442 336 K N -0.417 119.792 120.400 -0.319 0.000 2.437 336 K HA 0.494 4.812 4.320 -0.003 0.000 0.205 336 K C 0.539 176.971 176.600 -0.281 0.000 1.026 336 K CA 0.427 56.566 56.287 -0.246 0.000 1.153 336 K CB 0.841 33.244 32.500 -0.162 0.000 0.863 336 K HN 0.242 nan 8.250 nan 0.000 0.502 337 G N 2.258 110.736 108.800 -0.537 0.000 2.272 337 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.280 337 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.280 337 G C -0.741 174.068 174.900 -0.151 0.000 1.067 337 G CA -0.001 44.684 45.100 -0.690 0.000 0.902 337 G HN 0.534 nan 8.290 nan 0.000 0.500 338 N N 0.467 119.119 118.700 -0.081 0.000 2.402 338 N HA 0.236 4.974 4.740 -0.003 0.000 0.252 338 N C 1.349 177.056 175.510 0.328 0.000 1.118 338 N CA 0.137 53.258 53.050 0.118 0.000 0.945 338 N CB 0.462 38.984 38.487 0.059 0.000 1.147 338 N HN 0.624 nan 8.380 nan 0.000 0.495 339 E N 2.238 122.636 120.200 0.329 0.000 2.051 339 E HA -0.094 4.255 4.350 -0.003 0.000 0.189 339 E C 0.858 177.563 176.600 0.175 0.000 0.979 339 E CA 0.580 57.151 56.400 0.284 0.000 0.803 339 E CB 0.184 30.027 29.700 0.238 0.000 0.761 339 E HN 0.566 nan 8.360 nan 0.000 0.451 340 E N 1.097 121.379 120.200 0.137 0.000 2.097 340 E HA -0.214 4.134 4.350 -0.003 0.000 0.196 340 E C 2.087 178.739 176.600 0.086 0.000 1.000 340 E CA 0.775 57.231 56.400 0.094 0.000 0.804 340 E CB -0.255 29.489 29.700 0.074 0.000 0.740 340 E HN 0.314 nan 8.360 nan 0.000 0.454 341 I N 0.154 120.781 120.570 0.097 0.000 2.394 341 I HA -0.226 3.943 4.170 -0.003 0.000 0.251 341 I C 2.012 178.180 176.117 0.085 0.000 1.136 341 I CA 0.711 62.061 61.300 0.083 0.000 1.425 341 I CB 0.187 38.237 38.000 0.084 0.000 1.079 341 I HN -0.100 nan 8.210 nan 0.000 0.425 342 V N 1.176 121.156 119.914 0.110 0.000 2.379 342 V HA -0.244 3.874 4.120 -0.003 0.000 0.245 342 V C 2.312 178.441 176.094 0.059 0.000 1.044 342 V CA 1.812 64.163 62.300 0.085 0.000 1.036 342 V CB -0.383 31.501 31.823 0.102 0.000 0.664 342 V HN 0.371 nan 8.190 nan 0.000 0.453 343 I N 0.124 120.734 120.570 0.066 0.000 2.335 343 I HA -0.299 3.869 4.170 -0.003 0.000 0.251 343 I C 2.554 178.696 176.117 0.042 0.000 1.129 343 I CA 1.779 63.110 61.300 0.051 0.000 1.402 343 I CB -0.356 37.675 38.000 0.052 0.000 1.069 343 I HN 0.314 nan 8.210 nan 0.000 0.424 344 K N 0.823 121.250 120.400 0.044 0.000 2.025 344 K HA -0.183 4.135 4.320 -0.003 0.000 0.207 344 K C 2.039 178.658 176.600 0.032 0.000 1.049 344 K CA 1.217 57.526 56.287 0.036 0.000 0.933 344 K CB 0.070 32.593 32.500 0.039 0.000 0.714 344 K HN 0.116 nan 8.250 nan 0.000 0.438 345 E N 0.385 120.605 120.200 0.033 0.000 2.204 345 E HA -0.145 4.203 4.350 -0.003 0.000 0.195 345 E C 1.795 178.406 176.600 0.019 0.000 0.990 345 E CA 1.019 57.434 56.400 0.025 0.000 0.821 345 E CB -0.066 29.648 29.700 0.023 0.000 0.750 345 E HN 0.434 nan 8.360 nan 0.000 0.477 346 A N 1.616 124.449 122.820 0.022 0.000 1.855 346 A HA -0.166 4.152 4.320 -0.003 0.000 0.215 346 A C 2.101 179.698 177.584 0.021 0.000 1.191 346 A CA 1.336 53.385 52.037 0.020 0.000 0.613 346 A CB -0.275 18.740 19.000 0.026 0.000 0.829 346 A HN 0.082 nan 8.150 nan 0.000 0.442 347 K N -0.686 119.728 120.400 0.024 0.000 2.032 347 K HA -0.123 4.195 4.320 -0.003 0.000 0.209 347 K C 2.153 178.765 176.600 0.020 0.000 1.048 347 K CA 1.874 58.174 56.287 0.022 0.000 0.927 347 K CB -0.609 31.905 32.500 0.023 0.000 0.712 347 K HN 0.514 nan 8.250 nan 0.000 0.441 348 T N 1.783 116.349 114.554 0.020 0.000 2.684 348 T HA -0.188 4.160 4.350 -0.003 0.000 0.267 348 T C 1.948 176.659 174.700 0.018 0.000 1.036 348 T CA 1.353 63.464 62.100 0.018 0.000 1.148 348 T CB -0.206 68.673 68.868 0.019 0.000 0.863 348 T HN 0.314 nan 8.240 nan 0.000 0.436 349 Q N 0.169 119.979 119.800 0.017 0.000 2.096 349 Q HA -0.081 4.257 4.340 -0.003 0.000 0.204 349 Q C 2.599 178.611 176.000 0.019 0.000 0.982 349 Q CA 1.203 57.016 55.803 0.017 0.000 0.850 349 Q CB -0.411 28.336 28.738 0.014 0.000 0.901 349 Q HN 0.352 nan 8.270 nan 0.000 0.422 350 V N 1.241 121.166 119.914 0.019 0.000 2.358 350 V HA -0.245 3.873 4.120 -0.003 0.000 0.246 350 V C 1.880 177.985 176.094 0.019 0.000 1.047 350 V CA 1.873 64.184 62.300 0.019 0.000 1.035 350 V CB -0.502 31.333 31.823 0.019 0.000 0.658 350 V HN 0.362 nan 8.190 nan 0.000 0.452 351 E N 0.023 120.234 120.200 0.018 0.000 2.130 351 E HA -0.279 4.069 4.350 -0.003 0.000 0.196 351 E C 2.005 178.615 176.600 0.017 0.000 0.998 351 E CA 1.307 57.716 56.400 0.016 0.000 0.806 351 E CB -0.156 29.554 29.700 0.015 0.000 0.738 351 E HN 0.397 nan 8.360 nan 0.000 0.459 352 K N -1.128 119.283 120.400 0.018 0.000 2.525 352 K HA 0.045 4.363 4.320 -0.003 0.000 0.192 352 K C 0.880 177.495 176.600 0.025 0.000 1.029 352 K CA 0.696 56.995 56.287 0.019 0.000 1.029 352 K CB 0.715 33.227 32.500 0.018 0.000 0.814 352 K HN 0.281 nan 8.250 nan 0.000 0.503 353 G N -1.186 107.630 108.800 0.027 0.000 2.260 353 G HA2 -0.156 3.803 3.960 -0.003 0.000 0.179 353 G HA3 -0.156 3.803 3.960 -0.003 0.000 0.179 353 G C 0.073 174.997 174.900 0.041 0.000 1.002 353 G CA -0.303 44.818 45.100 0.035 0.000 0.677 353 G HN 0.386 nan 8.290 nan 0.000 0.486 354 A N 0.425 123.265 122.820 0.033 0.000 2.488 354 A HA 0.625 4.943 4.320 -0.003 0.000 0.249 354 A C 0.935 178.531 177.584 0.019 0.000 1.083 354 A CA 1.070 53.123 52.037 0.027 0.000 0.768 354 A CB 0.298 19.310 19.000 0.020 0.000 1.017 354 A HN 0.388 nan 8.150 nan 0.000 0.496 355 E N 1.034 121.239 120.200 0.007 0.000 2.415 355 E HA 0.215 4.563 4.350 -0.003 0.000 0.197 355 E C -0.585 176.010 176.600 -0.008 0.000 1.007 355 E CA 0.366 56.766 56.400 0.000 0.000 0.890 355 E CB 0.526 30.223 29.700 -0.005 0.000 0.891 355 E HN 0.513 nan 8.360 nan 0.000 0.496 356 V N 1.211 121.118 119.914 -0.011 0.000 2.971 356 V HA 0.352 4.470 4.120 -0.003 0.000 0.309 356 V C -0.965 175.131 176.094 0.004 0.000 1.130 356 V CA -0.773 61.530 62.300 0.004 0.000 0.964 356 V CB 2.325 34.152 31.823 0.006 0.000 1.029 356 V HN 0.021 nan 8.190 nan 0.000 0.427 357 L N 2.308 123.537 121.223 0.009 0.000 2.333 357 L HA 0.562 4.900 4.340 -0.003 0.000 0.280 357 L C -0.658 176.196 176.870 -0.026 0.000 1.004 357 L CA -0.468 54.370 54.840 -0.004 0.000 0.820 357 L CB 1.870 43.932 42.059 0.005 0.000 1.247 357 L HN 0.619 nan 8.230 nan 0.000 0.416 358 D N 2.010 122.383 120.400 -0.045 0.000 2.302 358 D HA 0.435 5.073 4.640 -0.003 0.000 0.248 358 D C -1.000 175.237 176.300 -0.106 0.000 1.094 358 D CA 0.078 54.031 54.000 -0.078 0.000 0.897 358 D CB 1.463 42.215 40.800 -0.079 0.000 1.200 358 D HN 0.101 nan 8.370 nan 0.000 0.429 359 V N 4.787 124.617 119.914 -0.141 0.000 2.525 359 V HA 0.416 4.534 4.120 -0.003 0.000 0.299 359 V C -0.338 175.577 176.094 -0.298 0.000 1.034 359 V CA -0.984 61.175 62.300 -0.235 0.000 0.863 359 V CB 1.548 33.257 31.823 -0.190 0.000 0.999 359 V HN 0.633 nan 8.190 nan 0.000 0.423 360 N N 3.364 121.826 118.700 -0.397 0.000 2.260 360 N HA 0.475 5.213 4.740 -0.003 0.000 0.293 360 N C -1.328 173.964 175.510 -0.363 0.000 1.058 360 N CA -0.446 52.443 53.050 -0.269 0.000 0.824 360 N CB 2.183 40.579 38.487 -0.152 0.000 1.551 360 N HN 0.458 nan 8.380 nan 0.000 0.475 361 F N 2.256 122.256 119.950 0.083 0.000 2.983 361 F HA 0.325 4.850 4.527 -0.003 0.000 0.307 361 F C 1.719 177.645 175.800 0.211 0.000 1.218 361 F CA 0.072 58.189 58.000 0.194 0.000 1.323 361 F CB 0.203 39.335 39.000 0.219 0.000 0.989 361 F HN 0.782 nan 8.300 nan 0.000 0.509 362 G N 1.118 109.979 108.800 0.101 0.000 2.698 362 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.337 362 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.337 362 G C 0.341 175.208 174.900 -0.055 0.000 1.286 362 G CA 0.013 44.986 45.100 -0.212 0.000 1.000 362 G HN 0.145 nan 8.290 nan 0.000 0.547 363 I N 2.814 123.358 120.570 -0.044 0.000 2.293 363 I HA 0.133 4.301 4.170 -0.003 0.000 0.299 363 I C 1.681 178.003 176.117 0.342 0.000 1.153 363 I CA 0.383 61.801 61.300 0.197 0.000 1.302 363 I CB -0.185 37.994 38.000 0.297 0.000 1.460 363 I HN 0.661 nan 8.210 nan 0.000 0.552 364 E N 2.923 123.255 120.200 0.220 0.000 2.114 364 E HA -0.267 4.081 4.350 -0.003 0.000 0.199 364 E C 2.060 178.738 176.600 0.131 0.000 1.008 364 E CA 2.007 58.517 56.400 0.183 0.000 0.810 364 E CB 0.076 29.849 29.700 0.121 0.000 0.739 364 E HN 0.764 nan 8.360 nan 0.000 0.456 365 S N 0.513 116.280 115.700 0.112 0.000 2.419 365 S HA -0.239 4.229 4.470 -0.003 0.000 0.235 365 S C 1.896 176.539 174.600 0.071 0.000 1.019 365 S CA 1.191 59.436 58.200 0.074 0.000 0.982 365 S CB -0.080 63.159 63.200 0.064 0.000 0.789 365 S HN 0.110 nan 8.310 nan 0.000 0.490 366 Q N 0.037 119.911 119.800 0.123 0.000 2.425 366 Q HA 0.373 4.711 4.340 -0.003 0.000 0.204 366 Q C -0.307 175.685 176.000 -0.013 0.000 0.933 366 Q CA 0.245 56.084 55.803 0.060 0.000 0.939 366 Q CB 0.232 29.035 28.738 0.108 0.000 1.044 366 Q HN 0.511 nan 8.270 nan 0.000 0.513 367 I N 0.575 121.175 120.570 0.051 0.000 2.460 367 I HA 0.172 4.340 4.170 -0.003 0.000 0.298 367 I C -0.126 175.983 176.117 -0.014 0.000 0.989 367 I CA -1.163 60.148 61.300 0.018 0.000 1.173 367 I CB 1.373 39.463 38.000 0.150 0.000 1.338 367 I HN -0.039 nan 8.210 nan 0.000 0.456 368 D N 4.555 124.933 120.400 -0.035 0.000 2.401 368 D HA 0.051 4.689 4.640 -0.003 0.000 0.254 368 D C 1.104 177.399 176.300 -0.009 0.000 1.192 368 D CA 0.038 54.025 54.000 -0.021 0.000 0.885 368 D CB 1.446 42.230 40.800 -0.026 0.000 1.147 368 D HN 0.268 nan 8.370 nan 0.000 0.478 369 V N 5.515 125.405 119.914 -0.040 0.000 2.469 369 V HA -0.241 3.877 4.120 -0.003 0.000 0.251 369 V C 2.433 178.487 176.094 -0.068 0.000 1.064 369 V CA 1.734 63.990 62.300 -0.073 0.000 1.066 369 V CB -0.437 31.350 31.823 -0.060 0.000 0.667 369 V HN 0.574 nan 8.190 nan 0.000 0.461 370 R N -1.439 119.044 120.500 -0.028 0.000 2.148 370 R HA -0.120 4.218 4.340 -0.003 0.000 0.223 370 R C 2.275 178.581 176.300 0.010 0.000 1.088 370 R CA 1.480 57.566 56.100 -0.023 0.000 0.985 370 R CB -0.363 29.925 30.300 -0.020 0.000 0.880 370 R HN 0.673 nan 8.270 nan 0.000 0.451 371 Y N 0.852 121.094 120.300 -0.096 0.000 2.200 371 Y HA -0.206 4.342 4.550 -0.003 0.000 0.290 371 Y C 2.053 177.898 175.900 -0.092 0.000 1.137 371 Y CA 1.118 59.181 58.100 -0.061 0.000 1.163 371 Y CB 0.048 38.485 38.460 -0.039 0.000 0.988 371 Y HN -0.236 nan 8.280 nan 0.000 0.518 372 V N 0.999 120.753 119.914 -0.266 0.000 2.261 372 V HA -0.320 3.798 4.120 -0.003 0.000 0.246 372 V C 2.039 177.990 176.094 -0.238 0.000 1.047 372 V CA 2.442 64.396 62.300 -0.576 0.000 1.015 372 V CB -0.632 30.784 31.823 -0.678 0.000 0.642 372 V HN 0.460 nan 8.190 nan 0.000 0.446 373 E N -0.228 119.880 120.200 -0.153 0.000 2.153 373 E HA -0.275 4.073 4.350 -0.003 0.000 0.194 373 E C 2.195 178.779 176.600 -0.027 0.000 0.988 373 E CA 1.271 57.626 56.400 -0.075 0.000 0.811 373 E CB -0.116 29.546 29.700 -0.063 0.000 0.746 373 E HN 0.526 nan 8.360 nan 0.000 0.466 374 K N 0.540 120.907 120.400 -0.055 0.000 2.044 374 K HA -0.070 4.248 4.320 -0.003 0.000 0.204 374 K C 2.077 178.701 176.600 0.040 0.000 1.049 374 K CA 0.576 56.858 56.287 -0.009 0.000 0.945 374 K CB 0.173 32.640 32.500 -0.056 0.000 0.724 374 K HN -0.017 nan 8.250 nan 0.000 0.440 375 I N 1.093 121.616 120.570 -0.079 0.000 2.226 375 I HA -0.216 3.952 4.170 -0.003 0.000 0.245 375 I C 2.232 178.413 176.117 0.106 0.000 1.100 375 I CA 1.072 62.359 61.300 -0.021 0.000 1.374 375 I CB -0.719 37.233 38.000 -0.081 0.000 1.057 375 I HN 0.018 nan 8.210 nan 0.000 0.413 376 V N 0.703 120.697 119.914 0.133 0.000 2.332 376 V HA -0.306 3.812 4.120 -0.003 0.000 0.248 376 V C 2.590 178.779 176.094 0.158 0.000 1.055 376 V CA 2.067 64.477 62.300 0.183 0.000 1.038 376 V CB -0.680 31.241 31.823 0.164 0.000 0.651 376 V HN 0.518 nan 8.190 nan 0.000 0.450 377 Q N -0.737 119.145 119.800 0.137 0.000 2.123 377 Q HA -0.162 4.176 4.340 -0.003 0.000 0.199 377 Q C 2.168 178.328 176.000 0.266 0.000 0.966 377 Q CA 1.937 57.847 55.803 0.179 0.000 0.845 377 Q CB -0.046 28.824 28.738 0.219 0.000 0.907 377 Q HN 0.653 nan 8.270 nan 0.000 0.439 378 T N 1.633 116.325 114.554 0.230 0.000 2.732 378 T HA -0.059 4.289 4.350 -0.003 0.000 0.261 378 T C 1.857 176.663 174.700 0.177 0.000 1.040 378 T CA 1.119 63.344 62.100 0.207 0.000 1.145 378 T CB -0.220 68.746 68.868 0.163 0.000 0.866 378 T HN 0.234 nan 8.240 nan 0.000 0.427 379 L N 0.886 122.185 121.223 0.127 0.000 2.043 379 L HA -0.099 4.239 4.340 -0.003 0.000 0.212 379 L C -0.519 176.391 176.870 0.065 0.000 1.075 379 L CA 1.595 56.489 54.840 0.090 0.000 0.752 379 L CB -1.905 40.203 42.059 0.082 0.000 0.891 379 L HN 0.207 nan 8.230 nan 0.000 0.432 380 P HA -0.186 nan 4.420 nan 0.000 0.218 380 P C 1.115 178.315 177.300 -0.167 0.000 1.148 380 P CA 1.533 64.565 63.100 -0.112 0.000 0.822 380 P CB 0.000 31.514 31.700 -0.311 0.000 0.784 381 Y N -0.981 119.309 120.300 -0.018 0.000 2.176 381 Y HA -0.110 4.438 4.550 -0.003 0.000 0.291 381 Y C 2.320 178.211 175.900 -0.015 0.000 1.122 381 Y CA 0.937 59.026 58.100 -0.018 0.000 1.128 381 Y CB -1.152 37.293 38.460 -0.026 0.000 1.005 381 Y HN -0.207 nan 8.280 nan 0.000 0.509 382 V N -2.501 117.501 119.914 0.146 0.000 2.719 382 V HA -0.086 4.032 4.120 -0.003 0.000 0.252 382 V C 1.769 177.892 176.094 0.050 0.000 1.065 382 V CA 1.703 64.047 62.300 0.073 0.000 1.086 382 V CB -0.638 31.211 31.823 0.043 0.000 0.700 382 V HN 0.405 nan 8.190 nan 0.000 0.467 383 S N -0.648 115.079 115.700 0.045 0.000 2.517 383 S HA 0.090 4.558 4.470 -0.003 0.000 0.214 383 S C 1.192 175.805 174.600 0.022 0.000 0.991 383 S CA 0.449 58.668 58.200 0.032 0.000 0.906 383 S CB -0.420 62.800 63.200 0.033 0.000 0.789 383 S HN 0.647 nan 8.310 nan 0.000 0.513 384 N N 0.195 118.903 118.700 0.014 0.000 2.955 384 N HA -0.144 4.595 4.740 -0.003 0.000 0.230 384 N C 0.168 175.672 175.510 -0.010 0.000 0.891 384 N CA 1.357 54.404 53.050 -0.004 0.000 1.002 384 N CB -1.950 36.542 38.487 0.009 0.000 1.063 384 N HN 0.789 nan 8.380 nan 0.000 0.601 385 V N -2.767 117.151 119.914 0.006 0.000 2.994 385 V HA 0.815 4.933 4.120 -0.003 0.000 0.318 385 V C -2.376 173.748 176.094 0.051 0.000 1.085 385 V CA -1.919 60.394 62.300 0.021 0.000 0.998 385 V CB 2.005 33.842 31.823 0.024 0.000 1.063 385 V HN -0.250 nan 8.190 nan 0.000 0.447 386 P HA 0.421 nan 4.420 nan 0.000 0.272 386 P C -0.915 176.470 177.300 0.142 0.000 1.240 386 P CA -0.175 63.027 63.100 0.169 0.000 0.791 386 P CB 0.398 32.175 31.700 0.128 0.000 0.978 387 L N 0.107 121.420 121.223 0.151 0.000 2.341 387 L HA 0.529 4.867 4.340 -0.003 0.000 0.267 387 L C 0.273 177.081 176.870 -0.103 0.000 1.009 387 L CA -0.709 54.151 54.840 0.033 0.000 0.819 387 L CB 2.013 44.140 42.059 0.114 0.000 1.323 387 L HN 0.246 nan 8.230 nan 0.000 0.425 388 S N 2.657 118.309 115.700 -0.080 0.000 2.461 388 S HA 0.520 4.988 4.470 -0.003 0.000 0.322 388 S C -0.578 173.928 174.600 -0.157 0.000 1.063 388 S CA -0.659 57.473 58.200 -0.113 0.000 1.120 388 S CB 0.067 63.221 63.200 -0.077 0.000 0.968 388 S HN 0.446 nan 8.310 nan 0.000 0.467 389 L N 4.619 125.720 121.223 -0.203 0.000 2.342 389 L HA 0.338 4.676 4.340 -0.003 0.000 0.285 389 L C 0.263 176.867 176.870 -0.443 0.000 1.095 389 L CA -0.433 54.294 54.840 -0.189 0.000 0.843 389 L CB 0.398 42.443 42.059 -0.023 0.000 1.201 389 L HN 0.588 nan 8.230 nan 0.000 0.445 390 D N 5.804 126.032 120.400 -0.286 0.000 2.524 390 D HA 0.393 5.031 4.640 -0.003 0.000 0.222 390 D C -0.472 175.732 176.300 -0.160 0.000 1.142 390 D CA -0.080 53.737 54.000 -0.306 0.000 0.973 390 D CB 0.230 40.911 40.800 -0.199 0.000 1.025 390 D HN 0.286 nan 8.370 nan 0.000 0.519 391 I N 1.969 122.420 120.570 -0.198 0.000 2.545 391 I HA 0.196 4.364 4.170 -0.003 0.000 0.292 391 I C 1.291 177.501 176.117 0.154 0.000 1.040 391 I CA -0.679 60.677 61.300 0.093 0.000 1.068 391 I CB 2.495 40.656 38.000 0.268 0.000 1.251 391 I HN 0.077 nan 8.210 nan 0.000 0.424 392 Q N 2.592 122.467 119.800 0.124 0.000 2.178 392 Q HA 0.064 4.402 4.340 -0.003 0.000 0.195 392 Q C 0.829 176.893 176.000 0.106 0.000 0.960 392 Q CA 0.313 56.178 55.803 0.104 0.000 0.843 392 Q CB 0.215 28.984 28.738 0.051 0.000 0.927 392 Q HN 0.623 nan 8.270 nan 0.000 0.487 393 N N 1.187 119.939 118.700 0.085 0.000 2.434 393 N HA -0.059 4.679 4.740 -0.003 0.000 0.268 393 N C 0.915 176.452 175.510 0.045 0.000 1.256 393 N CA -0.409 52.672 53.050 0.053 0.000 0.914 393 N CB 0.997 39.508 38.487 0.039 0.000 1.088 393 N HN -0.070 nan 8.380 nan 0.000 0.478 394 V N 3.504 123.426 119.914 0.014 0.000 2.469 394 V HA -0.235 3.883 4.120 -0.003 0.000 0.251 394 V C 1.882 177.957 176.094 -0.033 0.000 1.064 394 V CA 2.004 64.289 62.300 -0.026 0.000 1.066 394 V CB -0.656 31.140 31.823 -0.043 0.000 0.667 394 V HN 0.758 nan 8.190 nan 0.000 0.461 395 D N -0.371 120.019 120.400 -0.018 0.000 2.103 395 D HA -0.148 4.490 4.640 -0.003 0.000 0.199 395 D C 1.895 178.174 176.300 -0.034 0.000 0.978 395 D CA 0.926 54.911 54.000 -0.025 0.000 0.829 395 D CB -0.073 40.716 40.800 -0.018 0.000 0.981 395 D HN 0.300 nan 8.370 nan 0.000 0.464 396 L N 0.043 121.255 121.223 -0.019 0.000 2.217 396 L HA -0.006 4.332 4.340 -0.003 0.000 0.211 396 L C 2.094 178.955 176.870 -0.016 0.000 1.107 396 L CA 1.512 56.334 54.840 -0.030 0.000 0.783 396 L CB -0.779 41.270 42.059 -0.017 0.000 0.919 396 L HN -0.000 nan 8.230 nan 0.000 0.442 397 T N -0.703 113.859 114.554 0.014 0.000 2.746 397 T HA -0.232 4.116 4.350 -0.003 0.000 0.267 397 T C 1.722 176.364 174.700 -0.097 0.000 1.039 397 T CA 1.706 63.815 62.100 0.015 0.000 1.142 397 T CB -0.101 68.715 68.868 -0.087 0.000 0.866 397 T HN 0.509 nan 8.240 nan 0.000 0.444 398 E N 0.318 120.454 120.200 -0.107 0.000 2.106 398 E HA -0.159 4.189 4.350 -0.003 0.000 0.192 398 E C 2.349 178.784 176.600 -0.274 0.000 0.984 398 E CA 0.826 57.139 56.400 -0.144 0.000 0.806 398 E CB 0.093 29.770 29.700 -0.037 0.000 0.750 398 E HN 0.121 nan 8.360 nan 0.000 0.458 399 R N 0.334 120.722 120.500 -0.187 0.000 2.081 399 R HA -0.027 4.311 4.340 -0.003 0.000 0.235 399 R C 2.125 178.286 176.300 -0.232 0.000 1.131 399 R CA 1.459 57.434 56.100 -0.207 0.000 0.960 399 R CB -0.782 29.437 30.300 -0.134 0.000 0.856 399 R HN 0.277 nan 8.270 nan 0.000 0.436 400 A N 0.192 122.924 122.820 -0.148 0.000 1.898 400 A HA -0.056 4.262 4.320 -0.003 0.000 0.216 400 A C 2.153 179.671 177.584 -0.110 0.000 1.181 400 A CA 1.062 53.053 52.037 -0.078 0.000 0.620 400 A CB -0.525 18.500 19.000 0.041 0.000 0.819 400 A HN 0.216 nan 8.150 nan 0.000 0.442 401 L N -0.110 121.011 121.223 -0.171 0.000 2.093 401 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 401 L C 2.846 179.481 176.870 -0.392 0.000 1.085 401 L CA 1.668 56.398 54.840 -0.183 0.000 0.755 401 L CB -0.499 41.478 42.059 -0.136 0.000 0.904 401 L HN 0.566 nan 8.230 nan 0.000 0.435 402 R N 0.690 120.721 120.500 -0.781 0.000 2.148 402 R HA -0.051 4.287 4.340 -0.003 0.000 0.227 402 R C 1.663 177.295 176.300 -1.113 0.000 1.103 402 R CA 1.299 56.804 56.100 -0.992 0.000 0.983 402 R CB -0.392 29.267 30.300 -1.069 0.000 0.874 402 R HN 0.231 nan 8.270 nan 0.000 0.451 403 A N 0.278 122.547 122.820 -0.918 0.000 2.465 403 A HA 0.123 4.441 4.320 -0.003 0.000 0.255 403 A C -0.347 177.028 177.584 -0.348 0.000 1.274 403 A CA -0.649 50.785 52.037 -1.006 0.000 0.920 403 A CB -0.145 18.513 19.000 -0.570 0.000 1.033 403 A HN 0.435 nan 8.150 nan 0.000 0.516 404 Y N 2.319 122.441 120.300 -0.296 0.000 2.402 404 Y HA 0.348 4.896 4.550 -0.003 0.000 0.333 404 Y C -2.151 173.710 175.900 -0.065 0.000 1.076 404 Y CA -2.123 55.907 58.100 -0.117 0.000 1.299 404 Y CB 1.015 39.425 38.460 -0.084 0.000 1.197 404 Y HN 0.112 nan 8.280 nan 0.000 0.517 405 P HA 0.279 nan 4.420 nan 0.000 0.231 405 P C 0.016 176.975 177.300 -0.569 0.000 1.811 405 P CA 0.788 63.598 63.100 -0.483 0.000 1.051 405 P CB 0.005 31.493 31.700 -0.354 0.000 1.951 406 G N 1.640 110.303 108.800 -0.228 0.000 2.291 406 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.249 406 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.249 406 G C -1.615 173.453 174.900 0.280 0.000 1.340 406 G CA -0.899 44.230 45.100 0.047 0.000 1.017 406 G HN 0.452 nan 8.290 nan 0.000 0.470 407 R N 0.797 121.469 120.500 0.286 0.000 2.320 407 R HA 0.606 4.944 4.340 -0.003 0.000 0.319 407 R C 0.607 176.935 176.300 0.047 0.000 0.969 407 R CA 0.246 56.419 56.100 0.121 0.000 0.857 407 R CB 0.925 31.228 30.300 0.005 0.000 1.160 407 R HN 0.949 nan 8.270 nan 0.000 0.491 408 S N 3.572 119.157 115.700 -0.193 0.000 2.707 408 S HA 0.416 4.884 4.470 -0.003 0.000 0.276 408 S C -0.386 174.103 174.600 -0.184 0.000 1.179 408 S CA -0.884 57.050 58.200 -0.443 0.000 0.992 408 S CB 1.314 63.954 63.200 -0.933 0.000 1.030 408 S HN 0.444 nan 8.310 nan 0.000 0.554 409 L N 1.182 122.318 121.223 -0.146 0.000 2.305 409 L HA 0.641 4.979 4.340 -0.003 0.000 0.284 409 L C -1.269 175.584 176.870 -0.028 0.000 1.013 409 L CA -0.898 53.920 54.840 -0.037 0.000 0.819 409 L CB 0.885 42.951 42.059 0.012 0.000 1.227 409 L HN 0.746 nan 8.230 nan 0.000 0.417 410 F N 5.113 125.019 119.950 -0.074 0.000 2.410 410 F HA 0.405 4.930 4.527 -0.003 0.000 0.349 410 F C 0.385 176.158 175.800 -0.046 0.000 1.117 410 F CA -0.266 57.695 58.000 -0.066 0.000 1.104 410 F CB 0.753 39.721 39.000 -0.052 0.000 1.122 410 F HN 0.708 nan 8.300 nan 0.000 0.483 411 N N 4.042 122.281 118.700 -0.769 0.000 2.420 411 N HA 0.355 5.093 4.740 -0.003 0.000 0.249 411 N C -1.408 173.832 175.510 -0.450 0.000 1.033 411 N CA 0.060 52.829 53.050 -0.469 0.000 0.944 411 N CB 0.319 38.592 38.487 -0.356 0.000 1.113 411 N HN 0.705 nan 8.380 nan 0.000 0.502 412 S N 1.089 116.688 115.700 -0.169 0.000 2.777 412 S HA 0.035 4.503 4.470 -0.003 0.000 0.851 412 S C -1.287 173.354 174.600 0.067 0.000 0.780 412 S CA -0.068 58.097 58.200 -0.058 0.000 1.556 412 S CB -1.200 61.946 63.200 -0.090 0.000 1.114 412 S HN 0.931 nan 8.310 nan 0.000 0.404 413 A N 3.954 126.798 122.820 0.040 0.000 2.497 413 A HA 0.639 4.957 4.320 -0.003 0.000 0.280 413 A C -0.323 177.258 177.584 -0.004 0.000 1.065 413 A CA -0.862 51.196 52.037 0.035 0.000 0.781 413 A CB 0.970 19.990 19.000 0.033 0.000 1.289 413 A HN 0.516 nan 8.150 nan 0.000 0.415 414 K N 0.665 121.052 120.400 -0.023 0.000 2.138 414 K HA 0.416 4.734 4.320 -0.003 0.000 0.251 414 K C 0.035 176.611 176.600 -0.041 0.000 1.015 414 K CA -0.564 55.690 56.287 -0.055 0.000 0.917 414 K CB 1.203 33.659 32.500 -0.074 0.000 1.021 414 K HN 0.357 nan 8.250 nan 0.000 0.485 415 V N 2.713 122.587 119.914 -0.066 0.000 2.070 415 V HA -0.029 4.089 4.120 -0.003 0.000 0.239 415 V C -0.491 175.627 176.094 0.041 0.000 1.472 415 V CA 0.423 62.732 62.300 0.015 0.000 1.453 415 V CB -1.114 30.756 31.823 0.078 0.000 1.503 415 V HN 0.641 nan 8.190 nan 0.000 0.501 416 D N 1.571 121.981 120.400 0.017 0.000 2.696 416 D HA 0.238 4.876 4.640 -0.003 0.000 0.251 416 D C 1.006 177.309 176.300 0.004 0.000 1.188 416 D CA -0.540 53.471 54.000 0.017 0.000 0.876 416 D CB 1.706 42.504 40.800 -0.002 0.000 1.334 416 D HN 0.126 nan 8.370 nan 0.000 0.540 417 E N 2.369 122.581 120.200 0.019 0.000 2.070 417 E HA -0.250 4.098 4.350 -0.003 0.000 0.197 417 E C 1.144 177.733 176.600 -0.018 0.000 1.004 417 E CA 1.202 57.612 56.400 0.017 0.000 0.805 417 E CB 0.253 29.977 29.700 0.039 0.000 0.744 417 E HN 0.774 nan 8.360 nan 0.000 0.451 418 E N 0.491 120.681 120.200 -0.018 0.000 2.028 418 E HA -0.196 4.152 4.350 -0.003 0.000 0.191 418 E C 2.120 178.682 176.600 -0.063 0.000 0.988 418 E CA 1.313 57.692 56.400 -0.035 0.000 0.799 418 E CB -0.069 29.619 29.700 -0.020 0.000 0.755 418 E HN 0.232 nan 8.360 nan 0.000 0.447 419 E N 0.369 120.537 120.200 -0.053 0.000 2.038 419 E HA -0.222 4.127 4.350 -0.003 0.000 0.195 419 E C 2.306 178.843 176.600 -0.106 0.000 1.000 419 E CA 1.149 57.511 56.400 -0.062 0.000 0.803 419 E CB -0.136 29.542 29.700 -0.037 0.000 0.750 419 E HN 0.321 nan 8.360 nan 0.000 0.448 420 L N 1.041 122.196 121.223 -0.113 0.000 1.990 420 L HA -0.185 4.153 4.340 -0.003 0.000 0.213 420 L C 1.979 178.660 176.870 -0.314 0.000 1.072 420 L CA 1.206 55.939 54.840 -0.177 0.000 0.755 420 L CB -0.517 41.460 42.059 -0.137 0.000 0.889 420 L HN 0.330 nan 8.230 nan 0.000 0.432 424 I N 2.253 122.516 120.570 -0.512 0.000 2.226 424 I HA -0.246 3.922 4.170 -0.003 0.000 0.245 424 I C 1.504 177.290 176.117 -0.551 0.000 1.100 424 I CA 1.261 62.071 61.300 -0.816 0.000 1.374 424 I CB -0.212 37.212 38.000 -0.961 0.000 1.057 424 I HN 0.240 nan 8.210 nan 0.000 0.413 425 N N 0.815 119.293 118.700 -0.370 0.000 2.244 425 N HA -0.094 4.644 4.740 -0.003 0.000 0.183 425 N C 1.945 177.325 175.510 -0.217 0.000 1.016 425 N CA 1.139 54.045 53.050 -0.239 0.000 0.866 425 N CB -0.274 38.106 38.487 -0.178 0.000 0.980 425 N HN 0.335 nan 8.380 nan 0.000 0.430 426 L N 0.493 121.587 121.223 -0.216 0.000 2.056 426 L HA -0.062 4.276 4.340 -0.003 0.000 0.207 426 L C 2.132 178.940 176.870 -0.104 0.000 1.078 426 L CA 0.724 55.480 54.840 -0.141 0.000 0.749 426 L CB -0.318 41.661 42.059 -0.132 0.000 0.901 426 L HN 0.108 nan 8.230 nan 0.000 0.433 427 L N -0.574 120.564 121.223 -0.140 0.000 2.093 427 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 427 L C 2.545 179.436 176.870 0.035 0.000 1.085 427 L CA 1.176 56.006 54.840 -0.016 0.000 0.755 427 L CB -0.416 41.681 42.059 0.064 0.000 0.904 427 L HN 0.187 nan 8.230 nan 0.000 0.435 428 K N 0.114 120.506 120.400 -0.012 0.000 2.147 428 K HA -0.210 4.108 4.320 -0.003 0.000 0.205 428 K C 2.132 178.676 176.600 -0.093 0.000 1.049 428 K CA 1.159 57.459 56.287 0.021 0.000 0.936 428 K CB 0.008 32.505 32.500 -0.004 0.000 0.722 428 K HN 0.199 nan 8.250 nan 0.000 0.446 429 K N -0.196 120.068 120.400 -0.228 0.000 2.137 429 K HA -0.068 4.250 4.320 -0.003 0.000 0.202 429 K C 1.016 177.345 176.600 -0.453 0.000 1.052 429 K CA 0.990 57.025 56.287 -0.420 0.000 0.961 429 K CB 0.224 32.297 32.500 -0.711 0.000 0.741 429 K HN 0.057 nan 8.250 nan 0.000 0.452 430 Y N -0.114 120.154 120.300 -0.053 0.000 2.467 430 Y HA 0.330 4.878 4.550 -0.003 0.000 0.250 430 Y C 0.634 176.488 175.900 -0.076 0.000 1.155 430 Y CA 0.109 58.170 58.100 -0.064 0.000 1.249 430 Y CB 1.022 39.436 38.460 -0.077 0.000 1.146 430 Y HN 0.239 nan 8.280 nan 0.000 0.524 431 G N -0.336 108.491 108.800 0.046 0.000 2.730 431 G HA2 0.398 4.356 3.960 -0.003 0.000 0.686 431 G HA3 0.398 4.356 3.960 -0.003 0.000 0.686 431 G C -0.145 174.771 174.900 0.025 0.000 1.343 431 G CA -0.321 44.782 45.100 0.005 0.000 0.826 431 G HN 1.061 nan 8.290 nan 0.000 0.582 432 G N -1.436 107.357 108.800 -0.011 0.000 2.355 432 G HA2 0.627 4.585 3.960 -0.003 0.000 0.619 432 G HA3 0.627 4.585 3.960 -0.003 0.000 0.619 432 G C -0.145 174.743 174.900 -0.020 0.000 1.337 432 G CA 0.536 45.623 45.100 -0.021 0.000 0.993 432 G HN 2.835 nan 8.290 nan 0.000 0.599 433 T N -2.250 112.279 114.554 -0.041 0.000 2.940 433 T HA 0.828 5.176 4.350 -0.003 0.000 0.288 433 T C -0.692 174.088 174.700 0.133 0.000 1.045 433 T CA -0.712 61.369 62.100 -0.031 0.000 1.018 433 T CB 2.199 70.941 68.868 -0.209 0.000 1.151 433 T HN 1.811 nan 8.240 nan 0.000 0.529 434 L N 0.749 122.085 121.223 0.188 0.000 2.408 434 L HA 0.669 5.007 4.340 -0.003 0.000 0.268 434 L C -1.299 175.608 176.870 0.062 0.000 0.986 434 L CA -1.039 53.912 54.840 0.186 0.000 0.820 434 L CB 1.562 43.770 42.059 0.248 0.000 1.303 434 L HN 0.787 nan 8.230 nan 0.000 0.411 435 I N 5.174 125.759 120.570 0.024 0.000 2.342 435 I HA 0.352 4.520 4.170 -0.003 0.000 0.291 435 I C -0.598 175.485 176.117 -0.058 0.000 1.010 435 I CA -0.688 60.579 61.300 -0.055 0.000 1.308 435 I CB 1.491 39.460 38.000 -0.052 0.000 1.400 435 I HN 0.280 nan 8.210 nan 0.000 0.488 436 V N 7.412 127.245 119.914 -0.134 0.000 2.370 436 V HA 0.231 4.349 4.120 -0.003 0.000 0.283 436 V C -0.124 176.005 176.094 0.059 0.000 1.023 436 V CA -0.694 61.571 62.300 -0.060 0.000 0.857 436 V CB 1.620 33.360 31.823 -0.139 0.000 0.985 436 V HN 0.393 nan 8.190 nan 0.000 0.443 437 L N 6.869 128.112 121.223 0.034 0.000 2.278 437 L HA 0.426 4.764 4.340 -0.003 0.000 0.287 437 L C 0.043 176.914 176.870 0.001 0.000 1.072 437 L CA 0.549 55.403 54.840 0.023 0.000 0.819 437 L CB 0.304 42.344 42.059 -0.031 0.000 1.176 437 L HN 0.487 nan 8.230 nan 0.000 0.435 441 K N 0.111 120.554 120.400 0.071 0.000 2.001 441 K HA -0.079 4.239 4.320 -0.003 0.000 0.214 441 K C 0.282 176.895 176.600 0.023 0.000 1.050 441 K CA 2.192 58.503 56.287 0.041 0.000 0.934 441 K CB -0.285 32.247 32.500 0.054 0.000 0.718 441 K HN 0.335 nan 8.250 nan 0.000 0.443 442 D N -1.590 118.840 120.400 0.050 0.000 2.467 442 D HA 0.247 4.885 4.640 -0.003 0.000 0.245 442 D C -1.377 174.943 176.300 0.033 0.000 1.038 442 D CA -0.666 53.353 54.000 0.031 0.000 1.038 442 D CB 1.928 42.751 40.800 0.038 0.000 1.278 442 D HN -0.164 nan 8.370 nan 0.000 0.564 443 V N 2.407 122.331 119.914 0.015 0.000 2.614 443 V HA 0.301 4.419 4.120 -0.003 0.000 0.291 443 V C -1.753 174.378 176.094 0.062 0.000 1.049 443 V CA -0.949 61.358 62.300 0.012 0.000 1.038 443 V CB 0.819 32.638 31.823 -0.007 0.000 0.980 443 V HN 0.586 nan 8.190 nan 0.000 0.481 444 P HA 0.341 nan 4.420 nan 0.000 0.274 444 P C -0.140 177.202 177.300 0.071 0.000 1.246 444 P CA -0.444 62.736 63.100 0.132 0.000 0.795 444 P CB 0.652 32.471 31.700 0.197 0.000 1.006 445 K N -0.345 120.090 120.400 0.057 0.000 2.644 445 K HA 0.285 4.603 4.320 -0.003 0.000 0.198 445 K C -0.414 176.213 176.600 0.045 0.000 1.113 445 K CA -0.034 56.278 56.287 0.042 0.000 1.073 445 K CB 0.493 33.011 32.500 0.029 0.000 0.811 445 K HN 0.613 nan 8.250 nan 0.000 0.508 446 S N -1.628 114.104 115.700 0.053 0.000 2.595 446 S HA 0.209 4.677 4.470 -0.003 0.000 0.270 446 S C 0.136 174.786 174.600 0.083 0.000 1.145 446 S CA -0.910 57.329 58.200 0.065 0.000 0.825 446 S CB 0.428 63.646 63.200 0.030 0.000 1.107 446 S HN 0.047 nan 8.310 nan 0.000 0.461 447 F N 1.792 121.723 119.950 -0.032 0.000 2.134 447 F HA 0.082 4.608 4.527 -0.002 0.000 0.299 447 F C 2.210 177.940 175.800 -0.117 0.000 1.097 447 F CA 2.367 60.325 58.000 -0.070 0.000 1.264 447 F CB -0.560 38.388 39.000 -0.087 0.000 1.001 447 F HN 0.853 nan 8.300 nan 0.000 0.479 448 E N 0.728 120.656 120.200 -0.454 0.000 2.058 448 E HA -0.230 4.119 4.350 -0.003 0.000 0.194 448 E C 2.068 178.422 176.600 -0.409 0.000 0.997 448 E CA 2.138 58.202 56.400 -0.559 0.000 0.801 448 E CB -0.374 29.166 29.700 -0.266 0.000 0.746 448 E HN 0.655 nan 8.360 nan 0.000 0.450 449 E N -0.233 119.828 120.200 -0.231 0.000 2.077 449 E HA -0.158 4.190 4.350 -0.003 0.000 0.193 449 E C 2.323 178.857 176.600 -0.110 0.000 0.989 449 E CA 0.924 57.219 56.400 -0.175 0.000 0.800 449 E CB -0.177 29.485 29.700 -0.064 0.000 0.746 449 E HN 0.186 nan 8.360 nan 0.000 0.452 450 R N 0.944 121.422 120.500 -0.036 0.000 2.152 450 R HA -0.120 4.218 4.340 -0.003 0.000 0.232 450 R C 2.311 178.595 176.300 -0.027 0.000 1.117 450 R CA 1.049 57.198 56.100 0.081 0.000 0.981 450 R CB -0.134 30.210 30.300 0.074 0.000 0.870 450 R HN 0.041 nan 8.270 nan 0.000 0.451 451 K N 0.769 120.978 120.400 -0.319 0.000 2.103 451 K HA -0.131 4.187 4.320 -0.003 0.000 0.204 451 K C 1.881 178.403 176.600 -0.130 0.000 1.052 451 K CA 1.062 57.115 56.287 -0.389 0.000 0.945 451 K CB 0.196 32.136 32.500 -0.934 0.000 0.722 451 K HN -0.000 nan 8.250 nan 0.000 0.443 452 E N -0.035 120.046 120.200 -0.198 0.000 2.072 452 E HA -0.178 4.170 4.350 -0.003 0.000 0.191 452 E C 1.923 178.460 176.600 -0.106 0.000 0.985 452 E CA 1.302 57.593 56.400 -0.182 0.000 0.801 452 E CB -0.237 29.287 29.700 -0.294 0.000 0.750 452 E HN 0.446 nan 8.360 nan 0.000 0.452 453 Y N -0.372 119.907 120.300 -0.034 0.000 2.165 453 Y HA -0.263 4.285 4.550 -0.003 0.000 0.286 453 Y C 2.286 178.190 175.900 0.007 0.000 1.155 453 Y CA 1.092 59.191 58.100 -0.003 0.000 1.164 453 Y CB -0.288 38.182 38.460 0.016 0.000 0.978 453 Y HN 0.073 nan 8.280 nan 0.000 0.513 454 F N 1.387 121.334 119.950 -0.005 0.000 2.069 454 F HA -0.252 4.274 4.527 -0.003 0.000 0.298 454 F C 2.064 177.779 175.800 -0.141 0.000 1.113 454 F CA 2.009 59.879 58.000 -0.218 0.000 1.214 454 F CB -0.541 38.307 39.000 -0.253 0.000 0.978 454 F HN 0.052 nan 8.300 nan 0.000 0.474 455 E N 0.053 120.180 120.200 -0.122 0.000 2.110 455 E HA -0.262 4.086 4.350 -0.003 0.000 0.193 455 E C 2.214 178.727 176.600 -0.144 0.000 0.988 455 E CA 1.371 57.664 56.400 -0.179 0.000 0.804 455 E CB -0.310 29.371 29.700 -0.032 0.000 0.745 455 E HN 0.426 nan 8.360 nan 0.000 0.458 456 K N 0.868 121.230 120.400 -0.064 0.000 2.057 456 K HA -0.114 4.204 4.320 -0.003 0.000 0.206 456 K C 2.172 178.773 176.600 0.002 0.000 1.050 456 K CA 1.072 57.350 56.287 -0.014 0.000 0.935 456 K CB -0.073 32.450 32.500 0.038 0.000 0.715 456 K HN 0.081 nan 8.250 nan 0.000 0.439 457 A N 1.595 124.420 122.820 0.008 0.000 1.877 457 A HA -0.119 4.199 4.320 -0.003 0.000 0.216 457 A C 2.125 179.710 177.584 0.002 0.000 1.186 457 A CA 1.224 53.297 52.037 0.059 0.000 0.620 457 A CB -0.641 18.483 19.000 0.206 0.000 0.822 457 A HN 0.315 nan 8.150 nan 0.000 0.443 458 L N -0.506 120.615 121.223 -0.171 0.000 2.079 458 L HA -0.247 4.091 4.340 -0.003 0.000 0.210 458 L C 2.641 179.489 176.870 -0.038 0.000 1.081 458 L CA 2.053 56.799 54.840 -0.156 0.000 0.752 458 L CB -0.548 41.300 42.059 -0.351 0.000 0.896 458 L HN 0.545 nan 8.230 nan 0.000 0.433 459 K N 1.119 121.494 120.400 -0.042 0.000 1.991 459 K HA -0.205 4.113 4.320 -0.003 0.000 0.212 459 K C 2.095 178.713 176.600 0.030 0.000 1.049 459 K CA 1.670 57.952 56.287 -0.007 0.000 0.932 459 K CB -0.155 32.338 32.500 -0.013 0.000 0.717 459 K HN 0.178 nan 8.250 nan 0.000 0.441 460 I N 1.280 121.886 120.570 0.060 0.000 2.179 460 I HA -0.300 3.868 4.170 -0.003 0.000 0.242 460 I C 2.308 178.552 176.117 0.212 0.000 1.088 460 I CA 1.110 62.491 61.300 0.135 0.000 1.357 460 I CB -0.244 37.836 38.000 0.133 0.000 1.051 460 I HN 0.217 nan 8.210 nan 0.000 0.409 461 L N 0.120 121.440 121.223 0.161 0.000 2.046 461 L HA -0.215 4.123 4.340 -0.003 0.000 0.208 461 L C 2.708 179.691 176.870 0.188 0.000 1.077 461 L CA 1.246 56.209 54.840 0.206 0.000 0.747 461 L CB -0.698 41.475 42.059 0.190 0.000 0.896 461 L HN 0.279 nan 8.230 nan 0.000 0.432 462 E N 0.373 120.642 120.200 0.116 0.000 2.110 462 E HA -0.224 4.124 4.350 -0.003 0.000 0.193 462 E C 2.321 178.946 176.600 0.042 0.000 0.988 462 E CA 1.017 57.465 56.400 0.080 0.000 0.804 462 E CB -0.001 29.728 29.700 0.048 0.000 0.745 462 E HN 0.247 nan 8.360 nan 0.000 0.458 463 R N -0.084 120.418 120.500 0.004 0.000 2.096 463 R HA -0.099 4.239 4.340 -0.003 0.000 0.235 463 R C 1.569 177.727 176.300 -0.238 0.000 1.127 463 R CA 1.007 57.028 56.100 -0.130 0.000 0.968 463 R CB -0.249 29.933 30.300 -0.196 0.000 0.861 463 R HN 0.383 nan 8.270 nan 0.000 0.440 464 H N -0.686 118.406 119.070 0.037 0.000 2.529 464 H HA 0.025 4.579 4.556 -0.003 0.000 0.277 464 H C -0.275 175.115 175.328 0.104 0.000 1.004 464 H CA 0.086 56.157 56.048 0.038 0.000 1.167 464 H CB 0.170 29.924 29.762 -0.012 0.000 1.445 464 H HN 0.147 nan 8.280 nan 0.000 0.554 465 D N -0.113 120.389 120.400 0.171 0.000 2.697 465 D HA -0.259 4.379 4.640 -0.003 0.000 0.238 465 D C -0.188 176.257 176.300 0.241 0.000 1.152 465 D CA 0.307 54.398 54.000 0.152 0.000 0.666 465 D CB -1.725 39.133 40.800 0.096 0.000 1.037 465 D HN 0.415 nan 8.370 nan 0.000 0.423 466 F N -0.532 119.460 119.950 0.071 0.000 2.825 466 F HA 0.289 4.814 4.527 -0.003 0.000 0.322 466 F C 1.707 177.551 175.800 0.074 0.000 1.127 466 F CA 0.062 58.095 58.000 0.055 0.000 1.164 466 F CB 0.407 39.431 39.000 0.040 0.000 1.101 466 F HN 0.035 nan 8.300 nan 0.000 0.529 467 S N 0.352 116.155 115.700 0.171 0.000 2.419 467 S HA -0.200 4.268 4.470 -0.003 0.000 0.235 467 S C 1.482 176.197 174.600 0.191 0.000 1.019 467 S CA 1.761 60.086 58.200 0.207 0.000 0.982 467 S CB -0.287 63.046 63.200 0.222 0.000 0.789 467 S HN 0.632 nan 8.310 nan 0.000 0.490 468 D N 0.340 120.758 120.400 0.031 0.000 2.339 468 D HA -0.004 4.634 4.640 -0.003 0.000 0.217 468 D C 0.827 177.116 176.300 -0.019 0.000 1.050 468 D CA 0.092 54.101 54.000 0.015 0.000 0.856 468 D CB -0.195 40.583 40.800 -0.037 0.000 0.922 468 D HN 0.252 nan 8.370 nan 0.000 0.518 469 R N 0.427 120.804 120.500 -0.204 0.000 2.700 469 R HA 0.302 4.640 4.340 -0.003 0.000 0.377 469 R C -0.312 175.991 176.300 0.005 0.000 1.130 469 R CA -0.290 55.625 56.100 -0.308 0.000 1.055 469 R CB 1.332 31.021 30.300 -1.019 0.000 1.387 469 R HN 0.142 nan 8.270 nan 0.000 0.580 470 V N -2.671 117.346 119.914 0.171 0.000 3.040 470 V HA 0.665 4.783 4.120 -0.003 0.000 0.312 470 V C -0.586 175.378 176.094 -0.216 0.000 1.115 470 V CA -1.198 61.102 62.300 -0.000 0.000 0.998 470 V CB 2.590 34.274 31.823 -0.232 0.000 1.042 470 V HN 0.137 nan 8.190 nan 0.000 0.433 471 I N 1.825 122.183 120.570 -0.352 0.000 2.582 471 I HA 0.657 4.825 4.170 -0.003 0.000 0.292 471 I C -1.635 174.260 176.117 -0.370 0.000 1.066 471 I CA -0.754 60.301 61.300 -0.408 0.000 1.053 471 I CB 1.957 39.707 38.000 -0.418 0.000 1.241 471 I HN 0.696 nan 8.210 nan 0.000 0.421 472 F N 5.265 125.199 119.950 -0.027 0.000 2.408 472 F HA 0.362 4.887 4.527 -0.004 0.000 0.344 472 F C 0.161 175.972 175.800 0.018 0.000 1.112 472 F CA -0.305 57.705 58.000 0.018 0.000 1.096 472 F CB 0.984 40.020 39.000 0.060 0.000 1.129 472 F HN 0.356 nan 8.300 nan 0.000 0.486 473 D N 5.532 126.062 120.400 0.216 0.000 2.441 473 D HA 0.245 4.883 4.640 -0.003 0.000 0.231 473 D C -1.798 174.591 176.300 0.148 0.000 1.073 473 D CA -2.544 51.538 54.000 0.137 0.000 0.850 473 D CB 1.879 42.718 40.800 0.066 0.000 1.062 473 D HN 0.151 nan 8.370 nan 0.000 0.524 474 P HA 0.027 nan 4.420 nan 0.000 0.225 474 P C 0.497 177.852 177.300 0.091 0.000 1.148 474 P CA 0.650 63.829 63.100 0.131 0.000 0.779 474 P CB 0.136 31.926 31.700 0.150 0.000 0.780 475 G N -0.175 108.666 108.800 0.068 0.000 2.940 475 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.273 475 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.273 475 G C -0.410 174.497 174.900 0.011 0.000 1.030 475 G CA -0.584 44.529 45.100 0.022 0.000 1.066 475 G HN 0.200 nan 8.290 nan 0.000 0.466 476 V N 3.623 123.525 119.914 -0.019 0.000 2.488 476 V HA 0.511 4.629 4.120 -0.003 0.000 0.277 476 V C 1.189 177.221 176.094 -0.105 0.000 1.046 476 V CA -0.155 62.087 62.300 -0.098 0.000 0.986 476 V CB 1.226 32.920 31.823 -0.216 0.000 0.989 476 V HN 0.598 nan 8.190 nan 0.000 0.475 477 L N 6.443 127.607 121.223 -0.098 0.000 2.352 477 L HA 0.512 4.850 4.340 -0.003 0.000 0.269 477 L C -2.368 174.449 176.870 -0.088 0.000 1.034 477 L CA -2.139 52.655 54.840 -0.076 0.000 0.806 477 L CB 1.644 43.676 42.059 -0.043 0.000 1.244 477 L HN 0.386 nan 8.230 nan 0.000 0.447 478 P HA -0.033 nan 4.420 nan 0.000 0.263 478 P C 0.314 177.579 177.300 -0.058 0.000 1.195 478 P CA -0.132 62.951 63.100 -0.028 0.000 0.762 478 P CB 0.656 32.385 31.700 0.049 0.000 0.799 479 L N 4.794 125.955 121.223 -0.103 0.000 2.046 479 L HA -0.003 4.335 4.340 -0.003 0.000 0.208 479 L C 1.733 178.540 176.870 -0.104 0.000 1.077 479 L CA 1.929 56.694 54.840 -0.124 0.000 0.747 479 L CB -1.321 40.605 42.059 -0.222 0.000 0.896 479 L HN 0.472 nan 8.230 nan 0.000 0.432 480 G N -1.415 107.321 108.800 -0.107 0.000 3.353 480 G HA2 0.407 4.365 3.960 -0.003 0.000 0.247 480 G HA3 0.407 4.365 3.960 -0.003 0.000 0.247 480 G C 0.374 175.255 174.900 -0.032 0.000 1.025 480 G CA 0.418 45.470 45.100 -0.080 0.000 1.863 480 G HN 0.640 nan 8.290 nan 0.000 0.635 481 A N 0.690 123.494 122.820 -0.027 0.000 2.360 481 A HA 0.418 4.736 4.320 -0.003 0.000 0.220 481 A C 0.433 178.009 177.584 -0.012 0.000 2.743 481 A CA 0.332 52.364 52.037 -0.010 0.000 1.679 481 A CB -0.902 18.101 19.000 0.006 0.000 0.422 481 A HN 0.726 nan 8.150 nan 0.000 0.653 482 E N -0.680 119.510 120.200 -0.017 0.000 2.240 482 E HA -0.218 4.130 4.350 -0.003 0.000 0.194 482 E C 0.966 177.561 176.600 -0.008 0.000 1.385 482 E CA 0.605 56.999 56.400 -0.009 0.000 0.686 482 E CB -1.274 28.425 29.700 -0.002 0.000 1.125 482 E HN 1.116 nan 8.360 nan 0.000 0.359 483 G N 1.502 110.290 108.800 -0.020 0.000 2.511 483 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.217 483 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.217 483 G C 0.348 175.248 174.900 -0.000 0.000 1.133 483 G CA 0.483 45.569 45.100 -0.023 0.000 0.792 483 G HN 0.435 nan 8.290 nan 0.000 0.539 484 K N -0.156 120.252 120.400 0.014 0.000 3.393 484 K HA -0.143 4.175 4.320 -0.003 0.000 0.272 484 K C -1.594 175.047 176.600 0.069 0.000 1.004 484 K CA 0.412 56.723 56.287 0.041 0.000 0.764 484 K CB -0.723 31.803 32.500 0.043 0.000 1.373 484 K HN 0.356 nan 8.250 nan 0.000 0.458 485 P HA -0.186 nan 4.420 nan 0.000 0.218 485 P C 1.286 178.732 177.300 0.243 0.000 1.146 485 P CA 0.962 64.172 63.100 0.184 0.000 0.813 485 P CB 0.144 31.976 31.700 0.221 0.000 0.778 486 V N 1.077 121.079 119.914 0.147 0.000 2.490 486 V HA -0.184 3.934 4.120 -0.003 0.000 0.250 486 V C 2.558 178.697 176.094 0.076 0.000 1.061 486 V CA 1.807 64.165 62.300 0.096 0.000 1.064 486 V CB -1.059 30.799 31.823 0.057 0.000 0.670 486 V HN 0.119 nan 8.190 nan 0.000 0.461 487 E N -0.160 120.097 120.200 0.096 0.000 2.274 487 E HA -0.078 4.270 4.350 -0.003 0.000 0.194 487 E C 2.153 178.841 176.600 0.146 0.000 0.996 487 E CA 0.797 57.265 56.400 0.114 0.000 0.840 487 E CB -0.069 29.705 29.700 0.123 0.000 0.772 487 E HN 0.533 nan 8.360 nan 0.000 0.491 488 V N 0.961 120.976 119.914 0.168 0.000 2.535 488 V HA -0.125 3.993 4.120 -0.003 0.000 0.246 488 V C 2.419 178.616 176.094 0.173 0.000 1.045 488 V CA 0.764 63.190 62.300 0.208 0.000 1.058 488 V CB -0.430 31.568 31.823 0.292 0.000 0.689 488 V HN 0.165 nan 8.190 nan 0.000 0.461 489 L N -0.148 121.153 121.223 0.131 0.000 2.046 489 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 489 L C 2.597 179.441 176.870 -0.044 0.000 1.077 489 L CA 1.761 56.601 54.840 -0.000 0.000 0.747 489 L CB -0.685 41.347 42.059 -0.044 0.000 0.896 489 L HN 0.296 nan 8.230 nan 0.000 0.432 490 K N -0.431 119.917 120.400 -0.088 0.000 2.026 490 K HA -0.138 4.180 4.320 -0.003 0.000 0.208 490 K C 2.090 178.561 176.600 -0.216 0.000 1.048 490 K CA 1.904 58.014 56.287 -0.295 0.000 0.929 490 K CB -0.423 31.748 32.500 -0.548 0.000 0.713 490 K HN 0.273 nan 8.250 nan 0.000 0.439 491 T N 1.840 116.431 114.554 0.063 0.000 2.720 491 T HA -0.115 4.233 4.350 -0.003 0.000 0.268 491 T C 1.937 176.727 174.700 0.151 0.000 1.037 491 T CA 1.165 63.424 62.100 0.266 0.000 1.144 491 T CB -0.217 68.802 68.868 0.252 0.000 0.864 491 T HN 0.139 nan 8.240 nan 0.000 0.444 492 I N 0.837 121.459 120.570 0.086 0.000 2.179 492 I HA -0.169 3.999 4.170 -0.003 0.000 0.242 492 I C 2.795 178.927 176.117 0.025 0.000 1.088 492 I CA 1.435 62.769 61.300 0.056 0.000 1.357 492 I CB -0.359 37.666 38.000 0.040 0.000 1.051 492 I HN 0.335 nan 8.210 nan 0.000 0.409 493 E N 0.872 121.073 120.200 0.001 0.000 2.077 493 E HA -0.280 4.068 4.350 -0.003 0.000 0.193 493 E C 2.205 178.813 176.600 0.013 0.000 0.989 493 E CA 1.407 57.798 56.400 -0.015 0.000 0.800 493 E CB -0.126 29.541 29.700 -0.054 0.000 0.746 493 E HN 0.396 nan 8.360 nan 0.000 0.452 494 F N 1.249 121.136 119.950 -0.103 0.000 2.075 494 F HA -0.137 4.387 4.527 -0.004 0.000 0.297 494 F C 1.994 177.701 175.800 -0.156 0.000 1.113 494 F CA 1.576 59.534 58.000 -0.070 0.000 1.218 494 F CB -0.246 38.813 39.000 0.098 0.000 0.984 494 F HN -0.007 nan 8.300 nan 0.000 0.472 495 I N -0.433 119.995 120.570 -0.237 0.000 2.264 495 I HA -0.326 3.842 4.170 -0.003 0.000 0.248 495 I C 2.399 178.412 176.117 -0.173 0.000 1.111 495 I CA 1.436 62.457 61.300 -0.465 0.000 1.382 495 I CB -0.701 37.107 38.000 -0.321 0.000 1.060 495 I HN 0.104 nan 8.210 nan 0.000 0.418 496 S N 0.534 116.184 115.700 -0.083 0.000 2.368 496 S HA -0.179 4.289 4.470 -0.003 0.000 0.225 496 S C 2.173 176.740 174.600 -0.056 0.000 1.030 496 S CA 1.685 59.871 58.200 -0.024 0.000 0.999 496 S CB -0.389 62.806 63.200 -0.008 0.000 0.844 496 S HN 0.643 nan 8.310 nan 0.000 0.459 497 S N 1.471 117.099 115.700 -0.120 0.000 2.442 497 S HA 0.001 4.469 4.470 -0.003 0.000 0.236 497 S C 1.455 175.979 174.600 -0.126 0.000 1.007 497 S CA 0.701 58.829 58.200 -0.120 0.000 0.965 497 S CB -0.242 62.878 63.200 -0.135 0.000 0.773 497 S HN 0.224 nan 8.310 nan 0.000 0.504 498 K N 1.051 121.359 120.400 -0.154 0.000 2.487 498 K HA 0.219 4.537 4.320 -0.003 0.000 0.192 498 K C 1.346 177.981 176.600 0.058 0.000 1.027 498 K CA 0.622 56.908 56.287 -0.001 0.000 1.054 498 K CB -0.619 31.947 32.500 0.111 0.000 0.824 498 K HN 0.639 nan 8.250 nan 0.000 0.510 499 G N 1.380 110.174 108.800 -0.011 0.000 2.149 499 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.235 499 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.235 499 G C -0.277 174.484 174.900 -0.231 0.000 1.018 499 G CA -0.263 44.761 45.100 -0.126 0.000 0.728 499 G HN 0.202 nan 8.290 nan 0.000 0.508 500 F N 0.187 120.148 119.950 0.018 0.000 2.492 500 F HA 0.557 5.082 4.527 -0.004 0.000 0.327 500 F C 0.731 176.509 175.800 -0.037 0.000 1.079 500 F CA -1.060 56.966 58.000 0.043 0.000 0.967 500 F CB 1.354 40.528 39.000 0.289 0.000 1.169 500 F HN 0.033 nan 8.300 nan 0.000 0.472 501 N N -0.143 118.557 118.700 -0.000 0.000 2.467 501 N HA 0.525 5.263 4.740 -0.003 0.000 0.262 501 N C -0.643 174.859 175.510 -0.014 0.000 1.234 501 N CA -0.076 52.898 53.050 -0.127 0.000 0.952 501 N CB 0.871 39.051 38.487 -0.512 0.000 1.158 501 N HN 0.675 nan 8.380 nan 0.000 0.463 502 T N -3.021 111.538 114.554 0.008 0.000 2.865 502 T HA 0.716 5.064 4.350 -0.003 0.000 0.294 502 T C -0.511 174.217 174.700 0.047 0.000 1.119 502 T CA -0.855 61.286 62.100 0.068 0.000 1.007 502 T CB 1.962 70.897 68.868 0.111 0.000 1.225 502 T HN 0.385 nan 8.240 nan 0.000 0.515 503 T N -0.253 114.344 114.554 0.072 0.000 2.769 503 T HA 0.711 5.059 4.350 -0.003 0.000 0.306 503 T C -1.781 172.982 174.700 0.104 0.000 1.400 503 T CA -0.159 61.982 62.100 0.068 0.000 1.007 503 T CB 1.483 70.371 68.868 0.033 0.000 1.392 503 T HN 1.709 nan 8.240 nan 0.000 0.500 504 V N -0.512 119.472 119.914 0.116 0.000 3.120 504 V HA 0.928 5.047 4.120 -0.003 0.000 0.303 504 V C 0.136 176.281 176.094 0.084 0.000 1.238 504 V CA -0.555 61.821 62.300 0.126 0.000 1.008 504 V CB 1.687 33.651 31.823 0.235 0.000 1.064 504 V HN 1.196 nan 8.190 nan 0.000 0.434 505 G N 2.358 111.181 108.800 0.037 0.000 2.915 505 G HA2 0.367 4.325 3.960 -0.003 0.000 0.298 505 G HA3 0.367 4.325 3.960 -0.003 0.000 0.298 505 G C 0.572 175.477 174.900 0.007 0.000 0.837 505 G CA -0.183 44.921 45.100 0.006 0.000 1.752 505 G HN 0.955 nan 8.290 nan 0.000 0.526 506 L N 1.958 123.215 121.223 0.057 0.000 1.978 506 L HA -0.185 4.153 4.340 -0.003 0.000 0.218 506 L C 2.635 179.514 176.870 0.014 0.000 1.075 506 L CA 2.111 56.995 54.840 0.073 0.000 0.767 506 L CB -0.358 41.789 42.059 0.148 0.000 0.890 506 L HN 0.439 nan 8.230 nan 0.000 0.434 507 S N -0.155 115.561 115.700 0.027 0.000 2.493 507 S HA -0.182 4.286 4.470 -0.003 0.000 0.243 507 S C 1.548 176.161 174.600 0.022 0.000 0.991 507 S CA 1.013 59.231 58.200 0.030 0.000 0.957 507 S CB -0.608 62.614 63.200 0.037 0.000 0.756 507 S HN 0.502 nan 8.310 nan 0.000 0.521 508 N N 1.054 119.741 118.700 -0.023 0.000 2.550 508 N HA -0.027 4.711 4.740 -0.003 0.000 0.186 508 N C 1.550 177.031 175.510 -0.048 0.000 1.110 508 N CA 0.279 53.306 53.050 -0.039 0.000 0.912 508 N CB -0.081 38.351 38.487 -0.092 0.000 0.968 508 N HN 0.358 nan 8.380 nan 0.000 0.448 509 L N 0.925 122.086 121.223 -0.103 0.000 2.095 509 L HA 0.005 4.343 4.340 -0.003 0.000 0.204 509 L C 1.844 178.651 176.870 -0.104 0.000 1.080 509 L CA 1.569 56.304 54.840 -0.175 0.000 0.759 509 L CB -0.558 41.305 42.059 -0.326 0.000 0.914 509 L HN 0.126 nan 8.230 nan 0.000 0.439 510 S N -1.347 114.328 115.700 -0.041 0.000 2.614 510 S HA 0.111 4.579 4.470 -0.003 0.000 0.230 510 S C 0.510 175.106 174.600 -0.007 0.000 0.952 510 S CA -0.716 57.451 58.200 -0.055 0.000 0.949 510 S CB -1.302 61.922 63.200 0.041 0.000 0.786 510 S HN 0.270 nan 8.310 nan 0.000 0.478 511 F N 3.416 123.312 119.950 -0.090 0.000 2.590 511 F HA 0.410 4.935 4.527 -0.003 0.000 0.389 511 F C 1.151 176.908 175.800 -0.071 0.000 1.049 511 F CA 1.159 59.118 58.000 -0.069 0.000 1.199 511 F CB -0.277 38.681 39.000 -0.070 0.000 1.058 511 F HN 0.478 nan 8.300 nan 0.000 0.556 512 G N 6.985 115.325 108.800 -0.767 0.000 2.422 512 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.290 512 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.290 512 G C -1.105 173.625 174.900 -0.284 0.000 1.059 512 G CA 0.051 44.790 45.100 -0.601 0.000 1.242 512 G HN 0.862 nan 8.290 nan 0.000 0.520 513 L N 0.932 122.040 121.223 -0.192 0.000 2.612 513 L HA 0.499 4.837 4.340 -0.003 0.000 0.256 513 L C -2.233 174.640 176.870 0.006 0.000 0.949 513 L CA -1.953 52.824 54.840 -0.105 0.000 0.867 513 L CB 2.893 44.841 42.059 -0.186 0.000 1.417 513 L HN 0.180 nan 8.230 nan 0.000 0.414 514 P HA 0.187 nan 4.420 nan 0.000 0.279 514 P C -0.983 176.458 177.300 0.235 0.000 1.239 514 P CA 0.135 63.304 63.100 0.114 0.000 0.789 514 P CB 0.903 32.658 31.700 0.092 0.000 0.933 515 D N 1.464 121.992 120.400 0.213 0.000 2.705 515 D HA -0.160 4.478 4.640 -0.003 0.000 0.240 515 D C 1.327 177.825 176.300 0.330 0.000 1.137 515 D CA 0.635 54.831 54.000 0.326 0.000 0.677 515 D CB -0.820 40.244 40.800 0.440 0.000 1.049 515 D HN 0.627 nan 8.370 nan 0.000 0.427 516 R N -0.379 120.246 120.500 0.208 0.000 2.148 516 R HA -0.078 4.260 4.340 -0.003 0.000 0.227 516 R C 2.095 178.463 176.300 0.115 0.000 1.103 516 R CA 1.351 57.585 56.100 0.223 0.000 0.983 516 R CB -0.407 29.951 30.300 0.097 0.000 0.874 516 R HN 0.138 nan 8.270 nan 0.000 0.451 517 S N 0.825 116.472 115.700 -0.087 0.000 2.374 517 S HA -0.188 4.280 4.470 -0.003 0.000 0.227 517 S C 1.709 176.124 174.600 -0.309 0.000 1.037 517 S CA 1.179 59.221 58.200 -0.264 0.000 1.024 517 S CB -0.301 62.606 63.200 -0.489 0.000 0.861 517 S HN 0.553 nan 8.310 nan 0.000 0.456 518 Y N -0.473 119.820 120.300 -0.012 0.000 2.200 518 Y HA -0.035 4.513 4.550 -0.004 0.000 0.290 518 Y C 2.183 178.023 175.900 -0.101 0.000 1.137 518 Y CA 1.466 59.503 58.100 -0.104 0.000 1.163 518 Y CB -0.663 37.660 38.460 -0.228 0.000 0.988 518 Y HN 0.326 nan 8.280 nan 0.000 0.518 519 Y N 0.069 120.464 120.300 0.159 0.000 2.242 519 Y HA -0.210 4.339 4.550 -0.002 0.000 0.291 519 Y C 2.142 178.119 175.900 0.127 0.000 1.137 519 Y CA 1.039 59.215 58.100 0.128 0.000 1.181 519 Y CB -0.413 38.099 38.460 0.087 0.000 0.989 519 Y HN 0.117 nan 8.280 nan 0.000 0.527 520 N N -0.565 118.276 118.700 0.236 0.000 2.084 520 N HA -0.139 4.599 4.740 -0.003 0.000 0.190 520 N C 1.809 177.422 175.510 0.171 0.000 1.030 520 N CA 1.967 55.126 53.050 0.181 0.000 0.849 520 N CB -0.900 37.648 38.487 0.102 0.000 1.012 520 N HN 0.263 nan 8.380 nan 0.000 0.423 521 T N 1.106 115.716 114.554 0.093 0.000 2.674 521 T HA -0.082 4.266 4.350 -0.003 0.000 0.265 521 T C 1.988 176.734 174.700 0.076 0.000 1.039 521 T CA 1.561 63.695 62.100 0.057 0.000 1.150 521 T CB -0.507 68.369 68.868 0.014 0.000 0.864 521 T HN 0.343 nan 8.240 nan 0.000 0.427 522 A N 1.075 123.957 122.820 0.104 0.000 1.883 522 A HA -0.090 4.229 4.320 -0.003 0.000 0.217 522 A C 2.054 179.708 177.584 0.116 0.000 1.186 522 A CA 1.637 53.730 52.037 0.095 0.000 0.624 522 A CB -1.075 17.988 19.000 0.106 0.000 0.822 522 A HN 0.473 nan 8.150 nan 0.000 0.444 523 F N 0.130 120.120 119.950 0.067 0.000 2.134 523 F HA -0.122 4.404 4.527 -0.003 0.000 0.299 523 F C 1.999 177.824 175.800 0.043 0.000 1.097 523 F CA 1.574 59.612 58.000 0.064 0.000 1.264 523 F CB -0.207 38.844 39.000 0.085 0.000 1.001 523 F HN 0.187 nan 8.300 nan 0.000 0.479 524 L N -0.485 120.800 121.223 0.102 0.000 2.012 524 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 524 L C 2.361 179.145 176.870 -0.143 0.000 1.073 524 L CA 1.649 56.488 54.840 -0.003 0.000 0.748 524 L CB -0.618 41.468 42.059 0.045 0.000 0.891 524 L HN 0.042 nan 8.230 nan 0.000 0.431 525 V N -0.074 119.773 119.914 -0.113 0.000 2.255 525 V HA -0.339 3.779 4.120 -0.003 0.000 0.247 525 V C 2.510 178.512 176.094 -0.153 0.000 1.051 525 V CA 1.564 63.786 62.300 -0.130 0.000 1.018 525 V CB -0.521 31.253 31.823 -0.081 0.000 0.641 525 V HN 0.324 nan 8.190 nan 0.000 0.445 526 L N 0.950 122.068 121.223 -0.175 0.000 2.012 526 L HA -0.084 4.254 4.340 -0.003 0.000 0.210 526 L C 2.565 179.279 176.870 -0.260 0.000 1.073 526 L CA 2.364 57.083 54.840 -0.201 0.000 0.748 526 L CB -1.794 40.137 42.059 -0.214 0.000 0.891 526 L HN 0.370 nan 8.230 nan 0.000 0.431 527 G N -0.724 107.837 108.800 -0.398 0.000 2.446 527 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.217 527 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.217 527 G C 1.733 176.556 174.900 -0.128 0.000 1.168 527 G CA 0.951 45.857 45.100 -0.324 0.000 0.771 527 G HN 0.393 nan 8.290 nan 0.000 0.551 528 I N 1.793 122.292 120.570 -0.119 0.000 2.286 528 I HA -0.208 3.960 4.170 -0.003 0.000 0.248 528 I C 3.112 179.192 176.117 -0.061 0.000 1.115 528 I CA 1.517 62.771 61.300 -0.076 0.000 1.392 528 I CB -0.195 37.672 38.000 -0.222 0.000 1.065 528 I HN 0.357 nan 8.210 nan 0.000 0.418 529 S N 0.244 115.891 115.700 -0.089 0.000 2.474 529 S HA -0.146 4.322 4.470 -0.003 0.000 0.235 529 S C 1.816 176.384 174.600 -0.054 0.000 0.997 529 S CA 0.883 59.043 58.200 -0.067 0.000 0.949 529 S CB -0.141 63.015 63.200 -0.074 0.000 0.766 529 S HN 0.209 nan 8.310 nan 0.000 0.517 530 K N 0.694 121.057 120.400 -0.062 0.000 2.374 530 K HA 0.389 4.707 4.320 -0.003 0.000 0.196 530 K C 1.169 177.757 176.600 -0.020 0.000 1.023 530 K CA 0.468 56.724 56.287 -0.050 0.000 1.103 530 K CB 0.168 32.624 32.500 -0.074 0.000 0.848 530 K HN 0.548 nan 8.250 nan 0.000 0.528 531 G N 0.229 109.030 108.800 0.002 0.000 2.175 531 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.182 531 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.182 531 G C -0.516 174.429 174.900 0.075 0.000 1.003 531 G CA -0.214 44.905 45.100 0.032 0.000 0.666 531 G HN 0.149 nan 8.290 nan 0.000 0.506 532 L N 2.778 124.059 121.223 0.097 0.000 2.584 532 L HA 0.505 4.843 4.340 -0.003 0.000 0.272 532 L C 1.574 178.613 176.870 0.281 0.000 1.195 532 L CA 1.379 56.325 54.840 0.176 0.000 0.920 532 L CB 0.717 42.900 42.059 0.206 0.000 1.173 532 L HN 0.316 nan 8.230 nan 0.000 0.489 533 S N 1.341 117.130 115.700 0.148 0.000 2.524 533 S HA 0.218 4.686 4.470 -0.003 0.000 0.216 533 S C 0.498 174.895 174.600 -0.339 0.000 0.987 533 S CA 0.185 58.419 58.200 0.057 0.000 0.909 533 S CB -0.367 62.886 63.200 0.088 0.000 0.781 533 S HN 0.820 nan 8.310 nan 0.000 0.521 534 S N -0.266 115.176 115.700 -0.431 0.000 2.636 534 S HA 0.793 5.261 4.470 -0.003 0.000 0.266 534 S C -1.605 172.814 174.600 -0.301 0.000 1.147 534 S CA -0.485 57.249 58.200 -0.776 0.000 0.815 534 S CB 1.104 64.178 63.200 -0.209 0.000 1.119 534 S HN 1.111 nan 8.310 nan 0.000 0.470 535 A N 0.627 123.330 122.820 -0.194 0.000 2.577 535 A HA 0.717 5.035 4.320 -0.003 0.000 0.297 535 A C -0.915 176.698 177.584 0.049 0.000 1.060 535 A CA -0.821 51.258 52.037 0.070 0.000 0.697 535 A CB 0.643 19.817 19.000 0.290 0.000 1.281 535 A HN 0.890 nan 8.150 nan 0.000 0.402 539 P HA 0.065 nan 4.420 nan 0.000 0.242 539 P C 0.814 178.126 177.300 0.020 0.000 1.197 539 P CA 0.220 63.338 63.100 0.031 0.000 0.765 539 P CB 0.615 32.334 31.700 0.032 0.000 0.936 540 L N -0.097 121.135 121.223 0.014 0.000 2.592 540 L HA 0.183 4.522 4.340 -0.003 0.000 0.227 540 L C 0.863 177.733 176.870 0.000 0.000 1.127 540 L CA 0.654 55.499 54.840 0.009 0.000 0.884 540 L CB -0.782 41.283 42.059 0.009 0.000 1.065 540 L HN -0.112 nan 8.230 nan 0.000 0.457 541 D N 0.292 120.690 120.400 -0.003 0.000 2.468 541 D HA -0.035 4.603 4.640 -0.003 0.000 0.218 541 D C 1.238 177.526 176.300 -0.021 0.000 1.155 541 D CA 0.079 54.066 54.000 -0.021 0.000 0.924 541 D CB 0.834 41.617 40.800 -0.028 0.000 1.029 541 D HN 0.307 nan 8.370 nan 0.000 0.515 542 E N 1.783 121.972 120.200 -0.019 0.000 2.130 542 E HA -0.203 4.146 4.350 -0.003 0.000 0.196 542 E C 1.034 177.622 176.600 -0.020 0.000 0.998 542 E CA 1.387 57.779 56.400 -0.013 0.000 0.806 542 E CB 0.435 30.131 29.700 -0.007 0.000 0.738 542 E HN 0.389 nan 8.360 nan 0.000 0.459 543 T N 1.257 115.788 114.554 -0.039 0.000 2.708 543 T HA -0.112 4.237 4.350 -0.003 0.000 0.266 543 T C 0.951 175.628 174.700 -0.040 0.000 1.037 543 T CA 0.736 62.811 62.100 -0.041 0.000 1.146 543 T CB -0.254 68.563 68.868 -0.085 0.000 0.865 543 T HN 0.106 nan 8.240 nan 0.000 0.435 547 T N 2.612 117.153 114.554 -0.022 0.000 2.867 547 T HA -0.085 4.264 4.350 -0.003 0.000 0.268 547 T C 1.622 176.290 174.700 -0.055 0.000 1.057 547 T CA 1.251 63.333 62.100 -0.029 0.000 1.136 547 T CB -0.070 68.786 68.868 -0.020 0.000 0.874 547 T HN 0.062 nan 8.240 nan 0.000 0.466 548 L N 2.214 123.398 121.223 -0.065 0.000 2.027 548 L HA 0.026 4.364 4.340 -0.003 0.000 0.206 548 L C 2.095 178.904 176.870 -0.101 0.000 1.074 548 L CA 1.689 56.458 54.840 -0.118 0.000 0.745 548 L CB -0.940 41.052 42.059 -0.111 0.000 0.898 548 L HN 0.157 nan 8.230 nan 0.000 0.433 549 N N 0.128 118.797 118.700 -0.052 0.000 2.084 549 N HA -0.206 4.533 4.740 -0.003 0.000 0.190 549 N C 1.788 177.275 175.510 -0.037 0.000 1.030 549 N CA 1.625 54.655 53.050 -0.033 0.000 0.849 549 N CB -0.033 38.447 38.487 -0.013 0.000 1.012 549 N HN 0.516 nan 8.380 nan 0.000 0.423 550 A N 0.241 123.039 122.820 -0.036 0.000 1.908 550 A HA -0.131 4.187 4.320 -0.003 0.000 0.218 550 A C 2.369 179.927 177.584 -0.044 0.000 1.181 550 A CA 2.207 54.224 52.037 -0.032 0.000 0.627 550 A CB -1.179 17.805 19.000 -0.027 0.000 0.818 550 A HN 0.462 nan 8.150 nan 0.000 0.445 551 T N 0.427 114.942 114.554 -0.065 0.000 2.746 551 T HA -0.104 4.244 4.350 -0.003 0.000 0.267 551 T C 1.717 176.370 174.700 -0.078 0.000 1.039 551 T CA 1.402 63.453 62.100 -0.082 0.000 1.142 551 T CB -0.244 68.548 68.868 -0.126 0.000 0.866 551 T HN 0.209 nan 8.240 nan 0.000 0.444 552 L N 0.989 122.164 121.223 -0.080 0.000 2.093 552 L HA 0.004 4.342 4.340 -0.003 0.000 0.208 552 L C 2.639 179.493 176.870 -0.025 0.000 1.085 552 L CA 1.179 55.988 54.840 -0.051 0.000 0.755 552 L CB -1.533 40.508 42.059 -0.030 0.000 0.904 552 L HN 0.190 nan 8.230 nan 0.000 0.435 553 V N -0.177 119.722 119.914 -0.025 0.000 2.358 553 V HA -0.259 3.860 4.120 -0.003 0.000 0.246 553 V C 2.486 178.570 176.094 -0.017 0.000 1.047 553 V CA 1.423 63.714 62.300 -0.016 0.000 1.035 553 V CB -0.266 31.547 31.823 -0.015 0.000 0.658 553 V HN 0.282 nan 8.190 nan 0.000 0.452 554 I N -0.299 120.257 120.570 -0.024 0.000 2.315 554 I HA -0.189 3.979 4.170 -0.003 0.000 0.248 554 I C 1.836 177.940 176.117 -0.021 0.000 1.117 554 I CA 1.497 62.783 61.300 -0.022 0.000 1.404 554 I CB -0.164 37.820 38.000 -0.028 0.000 1.071 554 I HN 0.250 nan 8.210 nan 0.000 0.419 555 L N 0.442 121.651 121.223 -0.024 0.000 2.645 555 L HA 0.069 4.407 4.340 -0.003 0.000 0.235 555 L C 0.280 177.146 176.870 -0.008 0.000 1.150 555 L CA 0.263 55.091 54.840 -0.019 0.000 0.911 555 L CB -0.621 41.422 42.059 -0.026 0.000 1.077 555 L HN 0.283 nan 8.230 nan 0.000 0.438 556 E N -0.375 119.821 120.200 -0.006 0.000 2.637 556 E HA -0.214 4.134 4.350 -0.003 0.000 0.265 556 E C 0.617 177.222 176.600 0.009 0.000 1.073 556 E CA 0.106 56.506 56.400 0.000 0.000 0.778 556 E CB -0.531 29.169 29.700 0.001 0.000 1.362 556 E HN 0.348 nan 8.360 nan 0.000 0.413 557 K N 0.369 120.776 120.400 0.012 0.000 2.393 557 K HA 0.083 4.402 4.320 -0.003 0.000 0.193 557 K C 0.820 177.437 176.600 0.030 0.000 1.026 557 K CA 0.942 57.247 56.287 0.031 0.000 1.064 557 K CB 0.332 32.858 32.500 0.042 0.000 0.833 557 K HN 0.535 nan 8.250 nan 0.000 0.521 558 K N -1.322 119.086 120.400 0.014 0.000 2.889 558 K HA 0.335 4.653 4.320 -0.003 0.000 0.290 558 K C -1.097 175.503 176.600 -0.000 0.000 1.035 558 K CA -0.827 55.464 56.287 0.007 0.000 0.776 558 K CB 1.175 33.680 32.500 0.008 0.000 1.457 558 K HN -0.331 nan 8.250 nan 0.000 0.363 559 E N 0.000 120.198 120.200 -0.003 0.000 2.725 559 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 559 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 559 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 559 E HN 0.000 nan 8.360 nan 0.000 0.440