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 2fie_1_H DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGSXXXXXX XXXKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.319 176.300 0.031 0.000 2.045 9 D CA 0.000 54.015 54.000 0.025 0.000 0.868 9 D CB 0.000 40.817 40.800 0.028 0.000 0.688 10 V N 1.133 121.069 119.914 0.036 0.000 2.539 10 V HA 0.683 4.802 4.120 -0.001 0.000 0.292 10 V C -0.844 175.292 176.094 0.070 0.000 1.045 10 V CA -0.117 62.211 62.300 0.045 0.000 0.945 10 V CB 1.327 33.174 31.823 0.040 0.000 0.993 10 V HN 0.523 nan 8.190 nan 0.000 0.464 11 N N 2.343 121.100 118.700 0.095 0.000 2.242 11 N HA 0.563 5.303 4.740 -0.001 0.000 0.292 11 N C -1.097 174.538 175.510 0.209 0.000 1.125 11 N CA -0.113 53.029 53.050 0.153 0.000 0.783 11 N CB 2.653 41.254 38.487 0.189 0.000 1.558 11 N HN 0.919 nan 8.380 nan 0.000 0.472 12 T N -0.616 114.080 114.554 0.236 0.000 2.916 12 T HA 0.273 4.622 4.350 -0.001 0.000 0.292 12 T C 1.285 176.130 174.700 0.241 0.000 1.055 12 T CA -0.655 61.593 62.100 0.247 0.000 1.009 12 T CB 1.461 70.414 68.868 0.142 0.000 1.118 12 T HN 0.213 nan 8.240 nan 0.000 0.497 13 L N 1.868 123.119 121.223 0.046 0.000 2.021 13 L HA -0.069 4.270 4.340 -0.001 0.000 0.215 13 L C 2.542 179.367 176.870 -0.074 0.000 1.074 13 L CA 2.528 57.148 54.840 -0.366 0.000 0.760 13 L CB -1.558 40.170 42.059 -0.553 0.000 0.889 13 L HN 1.003 nan 8.230 nan 0.000 0.433 14 T N -0.981 113.572 114.554 -0.001 0.000 2.708 14 T HA -0.226 4.123 4.350 -0.001 0.000 0.266 14 T C 1.977 176.710 174.700 0.054 0.000 1.037 14 T CA 1.625 63.734 62.100 0.015 0.000 1.146 14 T CB -0.272 68.605 68.868 0.016 0.000 0.865 14 T HN 0.332 nan 8.240 nan 0.000 0.435 15 R N 0.246 120.800 120.500 0.090 0.000 2.073 15 R HA -0.056 4.283 4.340 -0.001 0.000 0.234 15 R C 2.172 178.540 176.300 0.114 0.000 1.134 15 R CA 1.340 57.495 56.100 0.091 0.000 0.952 15 R CB -0.621 29.741 30.300 0.104 0.000 0.850 15 R HN 0.387 nan 8.270 nan 0.000 0.433 16 F N 0.326 120.317 119.950 0.068 0.000 2.126 16 F HA -0.189 4.337 4.527 -0.001 0.000 0.299 16 F C 1.738 177.564 175.800 0.043 0.000 1.096 16 F CA 1.561 59.620 58.000 0.099 0.000 1.255 16 F CB -0.316 38.833 39.000 0.249 0.000 0.997 16 F HN -0.132 nan 8.300 nan 0.000 0.479 17 V N 0.375 120.397 119.914 0.180 0.000 2.283 17 V HA -0.313 3.806 4.120 -0.001 0.000 0.243 17 V C 2.491 178.556 176.094 -0.049 0.000 1.039 17 V CA 2.135 64.468 62.300 0.056 0.000 1.016 17 V CB -0.564 31.288 31.823 0.047 0.000 0.650 17 V HN 0.396 nan 8.190 nan 0.000 0.449 18 M N -0.418 119.167 119.600 -0.025 0.000 2.088 18 M HA -0.274 4.205 4.480 -0.001 0.000 0.256 18 M C 2.222 178.485 176.300 -0.061 0.000 1.071 18 M CA 2.206 57.485 55.300 -0.034 0.000 1.097 18 M CB -0.412 32.179 32.600 -0.014 0.000 1.315 18 M HN 0.384 nan 8.290 nan 0.000 0.406 19 E N -0.452 119.695 120.200 -0.088 0.000 2.023 19 E HA -0.231 4.118 4.350 -0.001 0.000 0.196 19 E C 1.926 178.441 176.600 -0.141 0.000 1.003 19 E CA 1.279 57.614 56.400 -0.110 0.000 0.809 19 E CB -0.338 29.286 29.700 -0.127 0.000 0.755 19 E HN 0.436 nan 8.360 nan 0.000 0.449 20 E N 0.147 120.205 120.200 -0.237 0.000 2.208 20 E HA -0.206 4.143 4.350 -0.001 0.000 0.202 20 E C 2.015 178.554 176.600 -0.101 0.000 1.014 20 E CA 1.232 57.507 56.400 -0.208 0.000 0.819 20 E CB -0.586 28.949 29.700 -0.275 0.000 0.735 20 E HN 0.396 nan 8.360 nan 0.000 0.469 21 G N 1.313 110.065 108.800 -0.079 0.000 2.524 21 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.215 21 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.215 21 G C 1.586 176.467 174.900 -0.032 0.000 1.239 21 G CA 0.860 45.936 45.100 -0.040 0.000 0.798 21 G HN 0.180 nan 8.290 nan 0.000 0.557 22 R N 0.591 121.069 120.500 -0.036 0.000 2.143 22 R HA -0.173 4.166 4.340 -0.001 0.000 0.239 22 R C 2.635 178.919 176.300 -0.026 0.000 1.126 22 R CA 1.881 57.965 56.100 -0.027 0.000 0.927 22 R CB -0.608 29.674 30.300 -0.030 0.000 0.860 22 R HN 0.335 nan 8.270 nan 0.000 0.433 23 K N 0.232 120.609 120.400 -0.038 0.000 2.015 23 K HA -0.216 4.103 4.320 -0.001 0.000 0.220 23 K C 2.212 178.800 176.600 -0.019 0.000 1.055 23 K CA 1.891 58.159 56.287 -0.032 0.000 0.951 23 K CB -0.435 32.038 32.500 -0.046 0.000 0.725 23 K HN 0.258 nan 8.250 nan 0.000 0.449 24 A N 0.998 123.806 122.820 -0.019 0.000 2.032 24 A HA -0.179 4.140 4.320 -0.001 0.000 0.221 24 A C 0.631 178.218 177.584 0.004 0.000 1.165 24 A CA 1.424 53.459 52.037 -0.003 0.000 0.645 24 A CB -0.493 18.508 19.000 0.002 0.000 0.807 24 A HN 0.445 nan 8.150 nan 0.000 0.453 25 R N -1.499 119.000 120.500 -0.000 0.000 3.322 25 R HA -0.184 4.156 4.340 -0.001 0.000 0.253 25 R C 0.768 177.076 176.300 0.012 0.000 0.987 25 R CA 0.101 56.203 56.100 0.004 0.000 0.666 25 R CB -2.188 28.113 30.300 0.002 0.000 1.072 25 R HN 0.700 nan 8.270 nan 0.000 0.447 26 G N -0.758 108.053 108.800 0.020 0.000 2.714 26 G HA2 0.217 4.176 3.960 -0.001 0.000 0.197 26 G HA3 0.217 4.176 3.960 -0.001 0.000 0.197 26 G C 1.013 175.932 174.900 0.032 0.000 1.449 26 G CA 0.211 45.331 45.100 0.033 0.000 1.065 26 G HN 0.186 nan 8.290 nan 0.000 0.575 27 T N -1.203 113.380 114.554 0.048 0.000 3.014 27 T HA 0.319 4.668 4.350 -0.001 0.000 0.263 27 T C 1.821 176.548 174.700 0.045 0.000 1.078 27 T CA 1.380 63.506 62.100 0.043 0.000 1.135 27 T CB 0.188 69.086 68.868 0.050 0.000 0.895 27 T HN 1.851 nan 8.240 nan 0.000 0.480 28 G N 1.164 109.998 108.800 0.056 0.000 2.213 28 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.226 28 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.226 28 G C 0.787 175.723 174.900 0.061 0.000 0.992 28 G CA 0.359 45.484 45.100 0.042 0.000 0.632 28 G HN 0.480 nan 8.290 nan 0.000 0.511 29 E N -0.431 119.837 120.200 0.113 0.000 2.058 29 E HA -0.089 4.260 4.350 -0.001 0.000 0.194 29 E C 2.490 179.158 176.600 0.112 0.000 0.997 29 E CA 1.455 57.954 56.400 0.165 0.000 0.801 29 E CB -0.116 29.755 29.700 0.284 0.000 0.746 29 E HN 0.445 nan 8.360 nan 0.000 0.450 30 L N 0.862 122.135 121.223 0.083 0.000 2.083 30 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 30 L C 2.232 179.026 176.870 -0.128 0.000 1.083 30 L CA 1.818 56.544 54.840 -0.190 0.000 0.752 30 L CB -0.592 41.337 42.059 -0.217 0.000 0.899 30 L HN 0.055 nan 8.230 nan 0.000 0.433 31 T N -1.054 113.469 114.554 -0.051 0.000 2.788 31 T HA -0.204 4.145 4.350 -0.001 0.000 0.268 31 T C 1.842 176.510 174.700 -0.054 0.000 1.044 31 T CA 1.612 63.682 62.100 -0.050 0.000 1.139 31 T CB -0.103 68.752 68.868 -0.023 0.000 0.867 31 T HN 0.463 nan 8.240 nan 0.000 0.454 32 Q N -0.260 119.524 119.800 -0.027 0.000 2.187 32 Q HA 0.056 4.396 4.340 -0.001 0.000 0.199 32 Q C 2.256 178.226 176.000 -0.051 0.000 0.957 32 Q CA 0.498 56.292 55.803 -0.016 0.000 0.857 32 Q CB -0.104 28.655 28.738 0.035 0.000 0.929 32 Q HN 0.321 nan 8.270 nan 0.000 0.453 33 L N 0.751 121.926 121.223 -0.079 0.000 1.988 33 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 33 L C 2.035 178.780 176.870 -0.209 0.000 1.071 33 L CA 1.626 56.384 54.840 -0.136 0.000 0.744 33 L CB -0.953 40.989 42.059 -0.196 0.000 0.893 33 L HN 0.321 nan 8.230 nan 0.000 0.433 34 L N 0.298 121.381 121.223 -0.233 0.000 2.079 34 L HA -0.282 4.058 4.340 -0.001 0.000 0.210 34 L C 2.517 179.235 176.870 -0.254 0.000 1.081 34 L CA 1.593 56.262 54.840 -0.284 0.000 0.752 34 L CB -0.658 41.264 42.059 -0.228 0.000 0.896 34 L HN 0.521 nan 8.230 nan 0.000 0.433 35 N N -0.365 118.233 118.700 -0.169 0.000 2.142 35 N HA -0.156 4.584 4.740 -0.001 0.000 0.186 35 N C 1.815 177.248 175.510 -0.129 0.000 1.023 35 N CA 1.661 54.634 53.050 -0.128 0.000 0.852 35 N CB 0.167 38.609 38.487 -0.075 0.000 0.998 35 N HN 0.221 nan 8.380 nan 0.000 0.424 36 S N 1.105 116.723 115.700 -0.137 0.000 2.382 36 S HA -0.089 4.380 4.470 -0.001 0.000 0.228 36 S C 1.881 176.369 174.600 -0.187 0.000 1.027 36 S CA 0.395 58.514 58.200 -0.135 0.000 0.991 36 S CB -0.285 62.838 63.200 -0.128 0.000 0.823 36 S HN 0.241 nan 8.310 nan 0.000 0.469 37 L N 1.350 122.407 121.223 -0.277 0.000 2.079 37 L HA -0.094 4.245 4.340 -0.001 0.000 0.210 37 L C 2.500 179.197 176.870 -0.289 0.000 1.081 37 L CA 1.382 55.992 54.840 -0.383 0.000 0.752 37 L CB -0.981 40.698 42.059 -0.633 0.000 0.896 37 L HN 0.480 nan 8.230 nan 0.000 0.433 38 C N -1.171 117.987 119.300 -0.237 0.000 2.432 38 C HA -0.182 4.278 4.460 -0.001 0.000 0.277 38 C C 2.768 177.781 174.990 0.037 0.000 1.249 38 C CA 1.625 60.580 59.018 -0.106 0.000 1.725 38 C CB -0.996 26.688 27.740 -0.093 0.000 2.028 38 C HN 0.643 nan 8.230 nan 0.000 0.477 39 T N 0.934 115.477 114.554 -0.019 0.000 2.746 39 T HA -0.071 4.279 4.350 -0.001 0.000 0.267 39 T C 2.096 176.789 174.700 -0.012 0.000 1.039 39 T CA 1.667 63.763 62.100 -0.006 0.000 1.142 39 T CB -0.580 68.268 68.868 -0.033 0.000 0.866 39 T HN 0.708 nan 8.240 nan 0.000 0.444 40 A N 1.203 123.991 122.820 -0.054 0.000 1.865 40 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 40 A C 2.599 180.185 177.584 0.003 0.000 1.191 40 A CA 1.607 53.609 52.037 -0.060 0.000 0.623 40 A CB -1.215 17.705 19.000 -0.133 0.000 0.826 40 A HN 0.331 nan 8.150 nan 0.000 0.444 41 V N 0.243 120.181 119.914 0.039 0.000 2.324 41 V HA -0.334 3.786 4.120 -0.001 0.000 0.250 41 V C 2.516 178.758 176.094 0.247 0.000 1.060 41 V CA 2.546 64.956 62.300 0.182 0.000 1.042 41 V CB -0.707 31.219 31.823 0.172 0.000 0.650 41 V HN 0.565 nan 8.190 nan 0.000 0.450 42 K N -0.157 120.353 120.400 0.184 0.000 2.025 42 K HA -0.063 4.257 4.320 -0.001 0.000 0.207 42 K C 2.371 178.983 176.600 0.021 0.000 1.049 42 K CA 1.308 57.651 56.287 0.093 0.000 0.933 42 K CB -0.441 32.063 32.500 0.007 0.000 0.714 42 K HN 0.460 nan 8.250 nan 0.000 0.438 43 A N 1.926 124.747 122.820 0.002 0.000 1.873 43 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 43 A C 2.161 179.712 177.584 -0.056 0.000 1.193 43 A CA 1.537 53.556 52.037 -0.030 0.000 0.629 43 A CB -0.794 18.187 19.000 -0.033 0.000 0.826 43 A HN 0.191 nan 8.150 nan 0.000 0.447 44 I N -0.781 119.756 120.570 -0.056 0.000 2.118 44 I HA -0.290 3.879 4.170 -0.001 0.000 0.241 44 I C 2.878 178.816 176.117 -0.299 0.000 1.070 44 I CA 1.776 62.989 61.300 -0.145 0.000 1.327 44 I CB -0.421 37.523 38.000 -0.093 0.000 1.034 44 I HN 0.437 nan 8.210 nan 0.000 0.405 45 S N -0.130 115.421 115.700 -0.247 0.000 2.365 45 S HA -0.273 4.196 4.470 -0.001 0.000 0.225 45 S C 2.280 176.790 174.600 -0.151 0.000 1.039 45 S CA 2.149 60.202 58.200 -0.245 0.000 1.033 45 S CB -0.382 62.888 63.200 0.117 0.000 0.887 45 S HN 0.492 nan 8.310 nan 0.000 0.447 46 S N 0.591 116.236 115.700 -0.091 0.000 2.365 46 S HA -0.113 4.357 4.470 -0.001 0.000 0.225 46 S C 2.045 176.598 174.600 -0.079 0.000 1.039 46 S CA 1.662 59.820 58.200 -0.069 0.000 1.033 46 S CB -0.764 62.404 63.200 -0.054 0.000 0.887 46 S HN 0.697 nan 8.310 nan 0.000 0.447 47 A N 0.510 123.269 122.820 -0.101 0.000 1.930 47 A HA 0.050 4.369 4.320 -0.001 0.000 0.217 47 A C 2.322 179.844 177.584 -0.104 0.000 1.175 47 A CA 1.554 53.538 52.037 -0.088 0.000 0.627 47 A CB -0.887 18.061 19.000 -0.086 0.000 0.815 47 A HN 0.459 nan 8.150 nan 0.000 0.443 48 V N -0.121 119.685 119.914 -0.180 0.000 2.407 48 V HA -0.200 3.919 4.120 -0.001 0.000 0.248 48 V C 2.271 178.309 176.094 -0.094 0.000 1.055 48 V CA 2.060 64.255 62.300 -0.175 0.000 1.049 48 V CB -0.789 30.826 31.823 -0.346 0.000 0.662 48 V HN 0.436 nan 8.190 nan 0.000 0.455 49 R N -0.202 120.251 120.500 -0.079 0.000 2.328 49 R HA 0.120 4.459 4.340 -0.001 0.000 0.206 49 R C 0.557 176.838 176.300 -0.032 0.000 0.990 49 R CA -0.043 56.034 56.100 -0.039 0.000 1.085 49 R CB -0.533 29.751 30.300 -0.026 0.000 0.998 49 R HN 0.283 nan 8.270 nan 0.000 0.484 50 K N -1.240 119.140 120.400 -0.034 0.000 3.161 50 K HA -0.240 4.079 4.320 -0.001 0.000 0.270 50 K C 0.742 177.337 176.600 -0.008 0.000 1.115 50 K CA 0.630 56.906 56.287 -0.018 0.000 0.789 50 K CB -2.107 30.381 32.500 -0.021 0.000 1.256 50 K HN 0.292 nan 8.250 nan 0.000 0.492 51 A N -0.037 122.774 122.820 -0.014 0.000 2.654 51 A HA -0.208 4.112 4.320 -0.001 0.000 0.228 51 A C 1.514 179.111 177.584 0.022 0.000 1.418 51 A CA 2.077 54.111 52.037 -0.005 0.000 1.034 51 A CB -0.964 18.027 19.000 -0.014 0.000 0.682 51 A HN 0.933 nan 8.150 nan 0.000 0.524 52 G N -1.459 107.368 108.800 0.044 0.000 4.403 52 G HA2 0.462 4.422 3.960 -0.001 0.000 0.297 52 G HA3 0.462 4.422 3.960 -0.001 0.000 0.297 52 G C 0.591 175.571 174.900 0.132 0.000 1.325 52 G CA 0.265 45.431 45.100 0.111 0.000 1.378 52 G HN 0.616 nan 8.290 nan 0.000 0.595 53 I N 0.950 121.572 120.570 0.086 0.000 2.361 53 I HA -0.145 4.025 4.170 -0.001 0.000 0.251 53 I C 2.769 178.983 176.117 0.161 0.000 1.133 53 I CA 1.290 62.660 61.300 0.116 0.000 1.413 53 I CB 0.250 38.266 38.000 0.027 0.000 1.073 53 I HN 0.376 nan 8.210 nan 0.000 0.424 54 A N 0.214 123.078 122.820 0.074 0.000 1.958 54 A HA -0.311 4.009 4.320 -0.001 0.000 0.221 54 A C 2.161 179.769 177.584 0.039 0.000 1.178 54 A CA 1.952 54.006 52.037 0.027 0.000 0.642 54 A CB -1.120 17.849 19.000 -0.051 0.000 0.816 54 A HN 0.579 nan 8.150 nan 0.000 0.453 55 H N -1.087 118.027 119.070 0.074 0.000 2.357 55 H HA -0.066 4.490 4.556 -0.001 0.000 0.301 55 H C 2.012 177.380 175.328 0.066 0.000 1.082 55 H CA 1.825 57.907 56.048 0.056 0.000 1.342 55 H CB -0.150 29.631 29.762 0.031 0.000 1.389 55 H HN 0.397 nan 8.280 nan 0.000 0.511 56 L N -0.098 121.251 121.223 0.211 0.000 2.131 56 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 56 L C 1.356 178.230 176.870 0.006 0.000 1.092 56 L CA 1.260 56.161 54.840 0.102 0.000 0.759 56 L CB -0.593 41.530 42.059 0.106 0.000 0.903 56 L HN 0.219 nan 8.230 nan 0.000 0.435 57 Y N 0.023 120.328 120.300 0.008 0.000 2.547 57 Y HA 0.360 4.909 4.550 -0.001 0.000 0.325 57 Y C 1.677 177.565 175.900 -0.020 0.000 1.165 57 Y CA 0.064 58.160 58.100 -0.007 0.000 1.300 57 Y CB -0.484 37.968 38.460 -0.012 0.000 1.126 57 Y HN 0.213 nan 8.280 nan 0.000 0.513 58 G N 0.356 109.188 108.800 0.054 0.000 2.153 58 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.252 58 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.252 58 G C 1.285 176.182 174.900 -0.006 0.000 0.994 58 G CA 0.571 45.682 45.100 0.019 0.000 0.698 58 G HN 0.587 nan 8.290 nan 0.000 0.521 59 I N -0.194 120.352 120.570 -0.040 0.000 2.335 59 I HA -0.033 4.136 4.170 -0.001 0.000 0.251 59 I C 2.539 178.584 176.117 -0.119 0.000 1.129 59 I CA 2.226 63.463 61.300 -0.105 0.000 1.402 59 I CB -0.048 37.825 38.000 -0.211 0.000 1.069 59 I HN 0.397 nan 8.210 nan 0.000 0.424 60 A N -0.886 121.868 122.820 -0.110 0.000 2.220 60 A HA 0.381 4.700 4.320 -0.001 0.000 0.211 60 A C 1.649 179.235 177.584 0.004 0.000 1.176 60 A CA 0.811 52.826 52.037 -0.037 0.000 0.834 60 A CB 0.186 19.223 19.000 0.061 0.000 0.868 60 A HN 0.562 nan 8.150 nan 0.000 0.488 61 G N -1.300 107.501 108.800 0.002 0.000 3.006 61 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.195 61 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.195 61 G C 0.434 175.337 174.900 0.005 0.000 1.034 61 G CA 0.580 45.683 45.100 0.005 0.000 0.807 61 G HN 1.519 nan 8.290 nan 0.000 0.469 73 L N 2.652 123.872 121.223 -0.005 0.000 2.191 73 L HA -0.044 4.295 4.340 -0.001 0.000 0.212 73 L C 1.556 178.420 176.870 -0.010 0.000 1.103 73 L CA 2.037 56.869 54.840 -0.014 0.000 0.769 73 L CB -0.377 41.670 42.059 -0.019 0.000 0.908 73 L HN 0.301 nan 8.230 nan 0.000 0.438 74 D N -1.020 119.379 120.400 -0.002 0.000 2.117 74 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 74 D C 2.192 178.497 176.300 0.008 0.000 0.987 74 D CA 1.552 55.555 54.000 0.005 0.000 0.829 74 D CB 0.231 41.031 40.800 0.000 0.000 0.961 74 D HN 0.271 nan 8.370 nan 0.000 0.460 75 V N 1.213 121.129 119.914 0.003 0.000 2.307 75 V HA -0.199 3.921 4.120 -0.001 0.000 0.245 75 V C 2.526 178.625 176.094 0.009 0.000 1.045 75 V CA 0.982 63.285 62.300 0.006 0.000 1.024 75 V CB -0.469 31.354 31.823 -0.000 0.000 0.651 75 V HN 0.164 nan 8.190 nan 0.000 0.449 76 L N 0.557 121.780 121.223 -0.000 0.000 1.989 76 L HA -0.149 4.191 4.340 -0.001 0.000 0.211 76 L C 2.523 179.391 176.870 -0.003 0.000 1.071 76 L CA 2.303 57.139 54.840 -0.006 0.000 0.749 76 L CB -1.034 41.014 42.059 -0.017 0.000 0.890 76 L HN 0.285 nan 8.230 nan 0.000 0.431 77 S N 0.025 115.724 115.700 -0.001 0.000 2.380 77 S HA -0.271 4.198 4.470 -0.001 0.000 0.229 77 S C 1.847 176.474 174.600 0.045 0.000 1.043 77 S CA 1.772 59.978 58.200 0.011 0.000 1.038 77 S CB -0.760 62.456 63.200 0.026 0.000 0.872 77 S HN 0.667 nan 8.310 nan 0.000 0.456 78 N N 1.217 119.962 118.700 0.075 0.000 2.188 78 N HA -0.105 4.634 4.740 -0.001 0.000 0.184 78 N C 1.169 176.737 175.510 0.095 0.000 1.018 78 N CA 1.385 54.519 53.050 0.140 0.000 0.858 78 N CB -0.215 38.340 38.487 0.113 0.000 0.989 78 N HN 0.223 nan 8.380 nan 0.000 0.426 79 D N 0.125 120.551 120.400 0.043 0.000 2.117 79 D HA -0.107 4.533 4.640 -0.001 0.000 0.198 79 D C 2.014 178.309 176.300 -0.007 0.000 0.982 79 D CA 0.608 54.620 54.000 0.019 0.000 0.828 79 D CB -0.267 40.536 40.800 0.005 0.000 0.967 79 D HN 0.314 nan 8.370 nan 0.000 0.464 80 L N 0.547 121.757 121.223 -0.021 0.000 1.955 80 L HA -0.200 4.140 4.340 -0.001 0.000 0.213 80 L C 2.669 179.487 176.870 -0.086 0.000 1.072 80 L CA 0.994 55.805 54.840 -0.048 0.000 0.755 80 L CB -0.721 41.310 42.059 -0.047 0.000 0.888 80 L HN -0.058 nan 8.230 nan 0.000 0.432 81 V N -0.592 119.248 119.914 -0.123 0.000 2.282 81 V HA -0.384 3.735 4.120 -0.001 0.000 0.249 81 V C 2.438 178.387 176.094 -0.242 0.000 1.057 81 V CA 2.331 64.461 62.300 -0.284 0.000 1.032 81 V CB -0.497 31.002 31.823 -0.540 0.000 0.645 81 V HN 0.408 nan 8.190 nan 0.000 0.447 82 M N 0.715 120.275 119.600 -0.067 0.000 2.065 82 M HA -0.200 4.279 4.480 -0.001 0.000 0.259 82 M C 1.999 178.281 176.300 -0.029 0.000 1.069 82 M CA 2.537 57.859 55.300 0.037 0.000 1.110 82 M CB -0.673 31.995 32.600 0.115 0.000 1.328 82 M HN 0.449 nan 8.290 nan 0.000 0.405 83 N N -1.014 117.661 118.700 -0.042 0.000 2.188 83 N HA -0.134 4.606 4.740 -0.001 0.000 0.184 83 N C 1.471 176.927 175.510 -0.090 0.000 1.018 83 N CA 1.477 54.492 53.050 -0.059 0.000 0.858 83 N CB 0.031 38.490 38.487 -0.047 0.000 0.989 83 N HN 0.239 nan 8.380 nan 0.000 0.426 84 M N 0.034 119.572 119.600 -0.103 0.000 2.229 84 M HA -0.019 4.460 4.480 -0.001 0.000 0.264 84 M C 1.840 178.061 176.300 -0.131 0.000 1.063 84 M CA 0.930 56.162 55.300 -0.114 0.000 1.114 84 M CB -0.901 31.625 32.600 -0.122 0.000 1.387 84 M HN 0.273 nan 8.290 nan 0.000 0.420 85 L N -0.346 120.791 121.223 -0.142 0.000 2.023 85 L HA -0.209 4.131 4.340 -0.001 0.000 0.205 85 L C 2.443 179.242 176.870 -0.120 0.000 1.073 85 L CA 1.166 55.929 54.840 -0.128 0.000 0.745 85 L CB -0.532 41.455 42.059 -0.120 0.000 0.900 85 L HN 0.246 nan 8.230 nan 0.000 0.435 86 K N -0.237 120.092 120.400 -0.119 0.000 2.074 86 K HA -0.156 4.164 4.320 -0.001 0.000 0.209 86 K C 2.121 178.522 176.600 -0.331 0.000 1.048 86 K CA 1.742 57.930 56.287 -0.165 0.000 0.926 86 K CB -0.237 32.186 32.500 -0.129 0.000 0.713 86 K HN 0.180 nan 8.250 nan 0.000 0.444 87 S N 0.882 116.404 115.700 -0.297 0.000 2.447 87 S HA -0.106 4.363 4.470 -0.001 0.000 0.233 87 S C 2.015 176.392 174.600 -0.371 0.000 1.006 87 S CA 1.279 59.240 58.200 -0.398 0.000 0.957 87 S CB -0.201 62.890 63.200 -0.182 0.000 0.773 87 S HN 0.448 nan 8.310 nan 0.000 0.507 88 S N 0.983 116.564 115.700 -0.197 0.000 2.419 88 S HA -0.098 4.372 4.470 -0.001 0.000 0.233 88 S C 0.929 175.600 174.600 0.117 0.000 1.016 88 S CA 0.886 59.068 58.200 -0.030 0.000 0.974 88 S CB -0.854 62.324 63.200 -0.037 0.000 0.786 88 S HN 0.487 nan 8.310 nan 0.000 0.492 89 F N -0.762 119.195 119.950 0.012 0.000 2.794 89 F HA -0.269 4.257 4.527 -0.001 0.000 0.335 89 F C 1.279 177.103 175.800 0.039 0.000 0.653 89 F CA 0.445 58.457 58.000 0.021 0.000 1.266 89 F CB -1.584 37.424 39.000 0.013 0.000 1.666 89 F HN 0.431 nan 8.300 nan 0.000 0.314 90 A N -0.284 122.633 122.820 0.161 0.000 2.564 90 A HA 0.535 4.854 4.320 -0.001 0.000 0.279 90 A C 0.694 178.393 177.584 0.192 0.000 1.232 90 A CA 0.700 52.851 52.037 0.190 0.000 0.950 90 A CB -0.046 19.088 19.000 0.224 0.000 1.138 90 A HN 0.283 nan 8.150 nan 0.000 0.526 91 T N -3.785 110.836 114.554 0.112 0.000 2.908 91 T HA 0.471 4.820 4.350 -0.001 0.000 0.290 91 T C 0.562 175.308 174.700 0.076 0.000 1.034 91 T CA -0.040 62.125 62.100 0.109 0.000 1.010 91 T CB 1.382 70.293 68.868 0.070 0.000 1.068 91 T HN 0.702 nan 8.240 nan 0.000 0.481 92 C N 0.070 119.420 119.300 0.083 0.000 3.484 92 C HA 0.660 5.119 4.460 -0.001 0.000 0.543 92 C C -0.135 174.893 174.990 0.062 0.000 1.395 92 C CA -0.363 58.690 59.018 0.058 0.000 2.412 92 C CB -0.476 27.290 27.740 0.043 0.000 3.532 92 C HN 0.665 nan 8.230 nan 0.000 0.584 93 V N 2.409 122.375 119.914 0.086 0.000 2.668 93 V HA 0.562 4.681 4.120 -0.001 0.000 0.304 93 V C -1.039 175.130 176.094 0.126 0.000 1.071 93 V CA -0.138 62.215 62.300 0.088 0.000 0.894 93 V CB 1.757 33.624 31.823 0.072 0.000 1.008 93 V HN 0.415 nan 8.190 nan 0.000 0.425 94 L N 5.096 126.396 121.223 0.127 0.000 2.365 94 L HA 0.813 5.153 4.340 -0.001 0.000 0.273 94 L C -0.790 176.138 176.870 0.098 0.000 1.000 94 L CA -0.900 54.047 54.840 0.179 0.000 0.819 94 L CB 2.214 44.423 42.059 0.250 0.000 1.284 94 L HN 0.330 nan 8.230 nan 0.000 0.418 95 V N 1.318 121.257 119.914 0.043 0.000 2.604 95 V HA 0.678 4.798 4.120 -0.001 0.000 0.305 95 V C -0.323 175.525 176.094 -0.409 0.000 1.043 95 V CA -0.389 61.873 62.300 -0.063 0.000 0.888 95 V CB 2.030 33.876 31.823 0.039 0.000 0.995 95 V HN 0.822 nan 8.190 nan 0.000 0.429 96 S N 1.987 117.425 115.700 -0.438 0.000 2.540 96 S HA 0.342 4.811 4.470 -0.001 0.000 0.275 96 S C 0.548 174.826 174.600 -0.536 0.000 1.123 96 S CA -0.438 57.264 58.200 -0.829 0.000 0.907 96 S CB 1.952 64.674 63.200 -0.797 0.000 1.081 96 S HN 0.917 nan 8.310 nan 0.000 0.476 97 E N 1.605 121.266 120.200 -0.899 0.000 2.455 97 E HA -0.117 4.232 4.350 -0.001 0.000 0.202 97 E C 0.447 176.857 176.600 -0.318 0.000 1.045 97 E CA 1.142 57.125 56.400 -0.695 0.000 0.872 97 E CB 0.145 29.429 29.700 -0.695 0.000 0.792 97 E HN 0.629 nan 8.360 nan 0.000 0.542 98 E N 0.550 120.598 120.200 -0.253 0.000 2.481 98 E HA 0.086 4.436 4.350 -0.001 0.000 0.198 98 E C -0.463 176.073 176.600 -0.107 0.000 1.027 98 E CA 0.185 56.499 56.400 -0.143 0.000 0.900 98 E CB 0.476 30.127 29.700 -0.081 0.000 0.993 98 E HN 0.216 nan 8.360 nan 0.000 0.482 99 D N 0.759 121.103 120.400 -0.093 0.000 2.505 99 D HA 0.101 4.740 4.640 -0.001 0.000 0.249 99 D C 0.852 177.154 176.300 0.003 0.000 1.082 99 D CA -0.324 53.653 54.000 -0.039 0.000 0.839 99 D CB 2.589 43.384 40.800 -0.009 0.000 1.317 99 D HN -0.167 nan 8.370 nan 0.000 0.497 100 K N 1.514 121.858 120.400 -0.093 0.000 2.009 100 K HA -0.129 4.190 4.320 -0.001 0.000 0.210 100 K C 0.366 176.851 176.600 -0.193 0.000 1.049 100 K CA 1.240 57.401 56.287 -0.210 0.000 0.929 100 K CB 0.222 32.450 32.500 -0.453 0.000 0.714 100 K HN 0.473 nan 8.250 nan 0.000 0.440 101 H N -1.209 117.927 119.070 0.110 0.000 2.595 101 H HA 0.387 4.943 4.556 -0.001 0.000 0.346 101 H C -0.775 174.582 175.328 0.048 0.000 1.181 101 H CA -0.525 55.566 56.048 0.072 0.000 1.242 101 H CB 1.417 31.205 29.762 0.042 0.000 1.652 101 H HN 0.283 nan 8.280 nan 0.000 0.548 102 A N 1.804 124.715 122.820 0.152 0.000 2.454 102 A HA 0.231 4.551 4.320 -0.001 0.000 0.260 102 A C 0.148 177.784 177.584 0.086 0.000 1.106 102 A CA -0.312 51.773 52.037 0.079 0.000 0.780 102 A CB -0.733 18.295 19.000 0.046 0.000 1.044 102 A HN 0.445 nan 8.150 nan 0.000 0.498 103 I N 3.298 123.913 120.570 0.075 0.000 2.496 103 I HA 0.067 4.236 4.170 -0.001 0.000 0.285 103 I C -0.022 176.132 176.117 0.062 0.000 1.080 103 I CA 0.318 61.661 61.300 0.071 0.000 1.404 103 I CB 0.658 38.702 38.000 0.075 0.000 1.403 103 I HN 0.361 nan 8.210 nan 0.000 0.539 104 I N 7.832 128.431 120.570 0.048 0.000 2.328 104 I HA 0.183 4.352 4.170 -0.001 0.000 0.287 104 I C 0.023 176.159 176.117 0.031 0.000 1.012 104 I CA -0.699 60.624 61.300 0.038 0.000 1.195 104 I CB 0.814 38.831 38.000 0.027 0.000 1.350 104 I HN 0.096 nan 8.210 nan 0.000 0.464 105 V N 6.980 126.913 119.914 0.032 0.000 2.557 105 V HA -0.081 4.039 4.120 -0.001 0.000 0.301 105 V C 0.972 177.074 176.094 0.013 0.000 1.026 105 V CA -0.329 61.981 62.300 0.017 0.000 1.137 105 V CB -0.478 31.353 31.823 0.013 0.000 0.917 105 V HN 0.694 nan 8.190 nan 0.000 0.484 106 E N 6.622 126.825 120.200 0.005 0.000 2.508 106 E HA -0.083 4.266 4.350 -0.001 0.000 0.266 106 E C -1.661 174.953 176.600 0.024 0.000 1.010 106 E CA -0.690 55.717 56.400 0.011 0.000 0.955 106 E CB -0.011 29.692 29.700 0.005 0.000 0.946 106 E HN 0.473 nan 8.360 nan 0.000 0.454 107 P HA -0.205 nan 4.420 nan 0.000 0.216 107 P C 0.460 177.800 177.300 0.066 0.000 1.150 107 P CA 1.334 64.458 63.100 0.041 0.000 0.843 107 P CB 0.221 31.940 31.700 0.032 0.000 0.787 108 E N -0.289 119.958 120.200 0.077 0.000 2.150 108 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 108 E C 1.095 177.843 176.600 0.247 0.000 0.985 108 E CA 1.147 57.627 56.400 0.133 0.000 0.814 108 E CB -0.584 29.192 29.700 0.126 0.000 0.752 108 E HN 0.327 nan 8.360 nan 0.000 0.466 109 K N 0.383 120.869 120.400 0.144 0.000 2.498 109 K HA 0.232 4.551 4.320 -0.001 0.000 0.207 109 K C -0.126 176.519 176.600 0.076 0.000 1.033 109 K CA -0.254 56.074 56.287 0.068 0.000 1.138 109 K CB 0.667 32.952 32.500 -0.360 0.000 0.860 109 K HN -0.083 nan 8.250 nan 0.000 0.490 110 R N 0.705 121.274 120.500 0.114 0.000 2.438 110 R HA 0.203 4.542 4.340 -0.001 0.000 0.287 110 R C 0.484 176.846 176.300 0.103 0.000 1.077 110 R CA -0.053 56.097 56.100 0.083 0.000 1.034 110 R CB 1.052 31.387 30.300 0.058 0.000 0.993 110 R HN 0.214 nan 8.270 nan 0.000 0.459 111 G N 0.666 109.515 108.800 0.083 0.000 3.209 111 G HA2 0.227 4.186 3.960 -0.001 0.000 0.236 111 G HA3 0.227 4.186 3.960 -0.001 0.000 0.236 111 G C -0.390 174.515 174.900 0.009 0.000 1.329 111 G CA -0.605 44.541 45.100 0.077 0.000 1.015 111 G HN 0.614 nan 8.290 nan 0.000 0.571 112 K N -1.206 119.141 120.400 -0.087 0.000 2.414 112 K HA 0.354 4.674 4.320 -0.001 0.000 0.204 112 K C -1.042 175.352 176.600 -0.345 0.000 1.026 112 K CA -0.261 55.883 56.287 -0.238 0.000 1.108 112 K CB 0.241 32.531 32.500 -0.350 0.000 0.855 112 K HN 0.304 nan 8.250 nan 0.000 0.517 113 Y N 0.517 120.849 120.300 0.054 0.000 2.468 113 Y HA 0.420 4.969 4.550 -0.001 0.000 0.342 113 Y C -0.206 175.746 175.900 0.086 0.000 1.021 113 Y CA -1.289 56.852 58.100 0.068 0.000 1.079 113 Y CB 2.038 40.526 38.460 0.047 0.000 1.226 113 Y HN -0.271 nan 8.280 nan 0.000 0.460 114 V N 3.517 123.617 119.914 0.310 0.000 2.435 114 V HA 0.570 4.689 4.120 -0.001 0.000 0.290 114 V C -0.637 175.631 176.094 0.289 0.000 1.030 114 V CA -0.918 61.538 62.300 0.259 0.000 0.881 114 V CB 1.489 33.462 31.823 0.249 0.000 0.983 114 V HN 0.510 nan 8.190 nan 0.000 0.445 115 V N 3.137 123.209 119.914 0.263 0.000 2.487 115 V HA 0.419 4.539 4.120 -0.001 0.000 0.298 115 V C -0.350 175.965 176.094 0.369 0.000 1.028 115 V CA -0.412 62.060 62.300 0.287 0.000 0.860 115 V CB 1.743 33.716 31.823 0.250 0.000 0.991 115 V HN 1.002 nan 8.190 nan 0.000 0.427 116 C N 6.490 126.006 119.300 0.361 0.000 2.298 116 C HA 0.890 5.349 4.460 -0.001 0.000 0.323 116 C C -0.335 174.891 174.990 0.392 0.000 1.284 116 C CA -0.842 58.370 59.018 0.324 0.000 1.577 116 C CB -0.415 27.535 27.740 0.349 0.000 2.249 116 C HN 0.854 nan 8.230 nan 0.000 0.497 117 F N 0.574 120.641 119.950 0.195 0.000 2.668 117 F HA 0.652 5.178 4.527 -0.001 0.000 0.309 117 F C -1.208 174.544 175.800 -0.080 0.000 1.117 117 F CA -1.005 57.071 58.000 0.127 0.000 0.951 117 F CB 1.027 40.107 39.000 0.132 0.000 1.323 117 F HN 0.322 nan 8.300 nan 0.000 0.451 118 D N 3.649 124.117 120.400 0.114 0.000 2.392 118 D HA 0.371 5.010 4.640 -0.001 0.000 0.228 118 D C -1.864 174.581 176.300 0.242 0.000 1.074 118 D CA -2.602 51.362 54.000 -0.061 0.000 0.838 118 D CB 2.288 43.086 40.800 -0.004 0.000 1.067 118 D HN 0.332 nan 8.370 nan 0.000 0.511 119 P HA -0.054 nan 4.420 nan 0.000 0.217 119 P C 0.437 177.859 177.300 0.203 0.000 1.150 119 P CA 0.375 63.664 63.100 0.315 0.000 0.832 119 P CB 0.881 32.761 31.700 0.300 0.000 0.787 120 L N 0.128 121.435 121.223 0.141 0.000 2.440 120 L HA 0.402 4.742 4.340 -0.001 0.000 0.261 120 L C -1.109 175.818 176.870 0.095 0.000 1.382 120 L CA -0.904 54.020 54.840 0.140 0.000 0.871 120 L CB 0.496 42.607 42.059 0.086 0.000 1.052 120 L HN -0.306 nan 8.230 nan 0.000 0.509 121 D N 2.007 122.464 120.400 0.095 0.000 2.414 121 D HA 0.486 5.126 4.640 -0.001 0.000 0.242 121 D C 1.347 177.676 176.300 0.049 0.000 1.129 121 D CA 1.743 55.776 54.000 0.056 0.000 0.885 121 D CB 1.079 41.904 40.800 0.043 0.000 1.198 121 D HN 0.787 nan 8.370 nan 0.000 0.437 122 G N 1.996 110.817 108.800 0.035 0.000 2.176 122 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.253 122 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.253 122 G C 1.440 176.360 174.900 0.032 0.000 0.979 122 G CA 0.623 45.740 45.100 0.029 0.000 0.641 122 G HN 0.504 nan 8.290 nan 0.000 0.530 123 S N 1.037 116.758 115.700 0.035 0.000 2.381 123 S HA -0.240 4.229 4.470 -0.001 0.000 0.230 123 S C 2.708 177.322 174.600 0.024 0.000 1.052 123 S CA 2.750 60.967 58.200 0.028 0.000 1.068 123 S CB -0.553 62.660 63.200 0.022 0.000 0.918 123 S HN 1.741 nan 8.310 nan 0.000 0.448 124 S N 1.958 117.672 115.700 0.024 0.000 2.413 124 S HA -0.193 4.277 4.470 -0.001 0.000 0.237 124 S C 1.110 175.727 174.600 0.027 0.000 1.044 124 S CA 1.737 59.953 58.200 0.026 0.000 1.024 124 S CB -0.503 62.716 63.200 0.032 0.000 0.829 124 S HN 0.517 nan 8.310 nan 0.000 0.475 125 N N 0.242 118.958 118.700 0.027 0.000 2.273 125 N HA 0.429 5.169 4.740 -0.001 0.000 0.231 125 N C 0.682 176.204 175.510 0.021 0.000 1.134 125 N CA -0.048 53.016 53.050 0.024 0.000 0.856 125 N CB 0.149 38.649 38.487 0.021 0.000 1.068 125 N HN 0.495 nan 8.380 nan 0.000 0.510 126 I N -0.538 120.045 120.570 0.022 0.000 3.291 126 I HA -0.103 4.067 4.170 -0.001 0.000 0.279 126 I C 1.018 177.146 176.117 0.018 0.000 1.294 126 I CA 0.762 62.074 61.300 0.020 0.000 1.428 126 I CB 0.263 38.275 38.000 0.019 0.000 1.070 126 I HN 0.064 nan 8.210 nan 0.000 0.478 127 D N 0.523 120.934 120.400 0.019 0.000 2.183 127 D HA -0.110 4.529 4.640 -0.001 0.000 0.203 127 D C 1.661 177.972 176.300 0.017 0.000 0.969 127 D CA 1.071 55.082 54.000 0.020 0.000 0.842 127 D CB 0.013 40.825 40.800 0.021 0.000 0.957 127 D HN 0.570 nan 8.370 nan 0.000 0.484 128 C N -0.233 119.077 119.300 0.016 0.000 2.404 128 C HA 0.494 4.953 4.460 -0.001 0.000 0.325 128 C C 1.345 176.342 174.990 0.012 0.000 1.363 128 C CA -0.748 58.278 59.018 0.013 0.000 1.775 128 C CB -1.622 26.126 27.740 0.014 0.000 2.254 128 C HN 0.321 nan 8.230 nan 0.000 0.568 129 L N -0.852 120.379 121.223 0.012 0.000 3.970 129 L HA -0.190 4.150 4.340 -0.001 0.000 0.425 129 L C 0.853 177.733 176.870 0.017 0.000 1.162 129 L CA 0.397 55.245 54.840 0.014 0.000 0.968 129 L CB -1.997 40.068 42.059 0.009 0.000 1.896 129 L HN 0.585 nan 8.230 nan 0.000 1.006 130 V N 0.515 120.438 119.914 0.015 0.000 2.999 130 V HA 0.122 4.241 4.120 -0.001 0.000 0.307 130 V C 1.308 177.415 176.094 0.022 0.000 1.084 130 V CA 0.413 62.719 62.300 0.010 0.000 1.155 130 V CB 1.682 33.504 31.823 -0.001 0.000 0.975 130 V HN 0.356 nan 8.190 nan 0.000 0.490 131 S N 4.486 120.197 115.700 0.017 0.000 2.552 131 S HA 0.348 4.818 4.470 -0.001 0.000 0.289 131 S C -0.306 174.320 174.600 0.043 0.000 1.304 131 S CA -0.045 58.176 58.200 0.036 0.000 1.063 131 S CB 0.715 63.922 63.200 0.012 0.000 0.848 131 S HN 1.063 nan 8.310 nan 0.000 0.499 132 V N 0.200 120.178 119.914 0.106 0.000 3.001 132 V HA 1.075 5.195 4.120 -0.001 0.000 0.314 132 V C 0.300 176.519 176.094 0.210 0.000 1.099 132 V CA -0.663 61.718 62.300 0.134 0.000 0.989 132 V CB 1.697 33.608 31.823 0.148 0.000 1.040 132 V HN 0.918 nan 8.190 nan 0.000 0.434 133 G N 0.340 109.230 108.800 0.149 0.000 2.921 133 G HA2 0.735 4.694 3.960 -0.001 0.000 0.291 133 G HA3 0.735 4.694 3.960 -0.001 0.000 0.291 133 G C -1.134 173.857 174.900 0.151 0.000 1.370 133 G CA -0.563 44.558 45.100 0.035 0.000 0.847 133 G HN 0.867 nan 8.290 nan 0.000 0.532 134 T N 0.392 114.991 114.554 0.076 0.000 2.876 134 T HA 0.629 4.978 4.350 -0.001 0.000 0.289 134 T C -0.623 174.174 174.700 0.162 0.000 1.014 134 T CA -0.146 62.067 62.100 0.189 0.000 0.986 134 T CB 1.336 70.359 68.868 0.258 0.000 1.021 134 T HN 0.394 nan 8.240 nan 0.000 0.458 135 I N 3.796 124.481 120.570 0.192 0.000 2.545 135 I HA 0.658 4.827 4.170 -0.001 0.000 0.292 135 I C -1.153 175.103 176.117 0.231 0.000 1.040 135 I CA -1.155 60.217 61.300 0.120 0.000 1.068 135 I CB 1.711 39.763 38.000 0.086 0.000 1.251 135 I HN 0.652 nan 8.210 nan 0.000 0.424 136 F N 2.872 122.890 119.950 0.113 0.000 2.591 136 F HA 0.924 5.450 4.527 -0.001 0.000 0.309 136 F C -0.419 175.380 175.800 -0.001 0.000 1.098 136 F CA -0.964 57.096 58.000 0.099 0.000 0.937 136 F CB 1.587 40.590 39.000 0.005 0.000 1.250 136 F HN 0.394 nan 8.300 nan 0.000 0.447 137 G N 2.980 111.873 108.800 0.155 0.000 2.617 137 G HA2 0.689 4.648 3.960 -0.001 0.000 0.306 137 G HA3 0.689 4.648 3.960 -0.001 0.000 0.306 137 G C -1.813 172.998 174.900 -0.149 0.000 1.360 137 G CA -0.975 44.052 45.100 -0.122 0.000 0.983 137 G HN 0.783 nan 8.290 nan 0.000 0.496 138 I N 1.649 122.033 120.570 -0.310 0.000 2.389 138 I HA 0.410 4.579 4.170 -0.001 0.000 0.288 138 I C -0.912 175.013 176.117 -0.320 0.000 0.999 138 I CA -0.733 60.432 61.300 -0.225 0.000 1.129 138 I CB 1.542 39.438 38.000 -0.174 0.000 1.288 138 I HN 0.379 nan 8.210 nan 0.000 0.444 139 Y N 3.927 124.299 120.300 0.120 0.000 2.621 139 Y HA 0.649 5.198 4.550 -0.001 0.000 0.334 139 Y C 0.066 176.125 175.900 0.264 0.000 1.074 139 Y CA -1.050 57.136 58.100 0.143 0.000 1.149 139 Y CB 1.352 39.871 38.460 0.099 0.000 1.302 139 Y HN 0.416 nan 8.280 nan 0.000 0.501 140 R N 1.549 122.276 120.500 0.378 0.000 2.343 140 R HA 0.300 4.639 4.340 -0.001 0.000 0.320 140 R C -0.801 175.560 176.300 0.102 0.000 0.956 140 R CA -0.852 55.364 56.100 0.193 0.000 0.836 140 R CB 0.789 31.166 30.300 0.128 0.000 1.151 140 R HN 0.646 nan 8.270 nan 0.000 0.450 141 K N 3.486 123.906 120.400 0.033 0.000 2.491 141 K HA -0.113 4.207 4.320 -0.001 0.000 0.279 141 K C 0.073 176.671 176.600 -0.003 0.000 1.026 141 K CA 0.365 56.661 56.287 0.015 0.000 1.070 141 K CB 0.698 33.194 32.500 -0.006 0.000 0.887 141 K HN 0.439 nan 8.250 nan 0.000 0.481 142 K N 1.691 122.090 120.400 -0.001 0.000 2.099 142 K HA 0.001 4.320 4.320 -0.001 0.000 0.203 142 K C 0.394 176.988 176.600 -0.010 0.000 1.047 142 K CA 0.931 57.216 56.287 -0.004 0.000 0.963 142 K CB 0.066 32.562 32.500 -0.007 0.000 0.759 142 K HN 0.763 nan 8.250 nan 0.000 0.451 143 S N -0.737 114.956 115.700 -0.013 0.000 2.645 143 S HA 0.142 4.612 4.470 -0.001 0.000 0.266 143 S C 0.797 175.390 174.600 -0.012 0.000 1.258 143 S CA -0.158 58.035 58.200 -0.012 0.000 0.990 143 S CB 1.308 64.501 63.200 -0.013 0.000 0.967 143 S HN 0.288 nan 8.310 nan 0.000 0.556 144 T N -1.988 112.561 114.554 -0.010 0.000 3.105 144 T HA 0.222 4.571 4.350 -0.001 0.000 0.253 144 T C -0.203 174.493 174.700 -0.007 0.000 1.047 144 T CA -0.537 61.557 62.100 -0.009 0.000 0.944 144 T CB -0.507 68.356 68.868 -0.008 0.000 1.016 144 T HN 0.579 nan 8.240 nan 0.000 0.544 145 D N 2.105 122.501 120.400 -0.007 0.000 2.377 145 D HA 0.182 4.822 4.640 -0.001 0.000 0.245 145 D C 0.331 176.628 176.300 -0.004 0.000 1.196 145 D CA -0.319 53.678 54.000 -0.006 0.000 0.962 145 D CB 0.697 41.493 40.800 -0.007 0.000 1.127 145 D HN 0.249 nan 8.370 nan 0.000 0.471 146 E N 1.443 121.641 120.200 -0.003 0.000 2.452 146 E HA 0.057 4.407 4.350 -0.001 0.000 0.261 146 E C -2.145 174.456 176.600 0.001 0.000 0.987 146 E CA -1.128 55.272 56.400 0.000 0.000 0.926 146 E CB 0.252 29.952 29.700 -0.000 0.000 0.934 146 E HN 0.094 nan 8.360 nan 0.000 0.452 147 P HA -0.059 nan 4.420 nan 0.000 0.266 147 P C -0.984 176.319 177.300 0.006 0.000 1.186 147 P CA 0.234 63.339 63.100 0.009 0.000 0.767 147 P CB 0.699 32.409 31.700 0.017 0.000 0.820 148 S N 0.046 115.749 115.700 0.005 0.000 2.703 148 S HA 0.213 4.682 4.470 -0.001 0.000 0.273 148 S C 0.890 175.492 174.600 0.003 0.000 1.178 148 S CA -0.651 57.550 58.200 0.001 0.000 0.838 148 S CB 0.950 64.146 63.200 -0.008 0.000 1.178 148 S HN 0.497 nan 8.310 nan 0.000 0.494 149 E N 0.620 120.820 120.200 -0.000 0.000 2.347 149 E HA -0.070 4.279 4.350 -0.001 0.000 0.196 149 E C 1.621 178.208 176.600 -0.022 0.000 1.008 149 E CA 0.766 57.163 56.400 -0.004 0.000 0.852 149 E CB -0.253 29.448 29.700 0.001 0.000 0.783 149 E HN 0.621 nan 8.360 nan 0.000 0.505 150 K N 1.436 121.822 120.400 -0.022 0.000 2.103 150 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 150 K C 1.217 177.791 176.600 -0.044 0.000 1.048 150 K CA 1.804 58.072 56.287 -0.032 0.000 0.930 150 K CB -0.094 32.391 32.500 -0.024 0.000 0.716 150 K HN 0.111 nan 8.250 nan 0.000 0.444 151 D N -0.090 120.292 120.400 -0.030 0.000 2.378 151 D HA -0.102 4.537 4.640 -0.001 0.000 0.222 151 D C 1.116 177.381 176.300 -0.059 0.000 0.980 151 D CA 0.888 54.868 54.000 -0.033 0.000 0.907 151 D CB 0.320 41.119 40.800 -0.002 0.000 0.899 151 D HN 0.401 nan 8.370 nan 0.000 0.527 152 A N 0.028 122.808 122.820 -0.066 0.000 2.303 152 A HA 0.158 4.478 4.320 -0.001 0.000 0.217 152 A C 1.441 178.917 177.584 -0.180 0.000 1.205 152 A CA -0.220 51.761 52.037 -0.093 0.000 0.875 152 A CB 0.113 19.099 19.000 -0.024 0.000 0.910 152 A HN 0.116 nan 8.150 nan 0.000 0.501 153 L N 1.150 122.281 121.223 -0.153 0.000 2.998 153 L HA 0.187 4.526 4.340 -0.001 0.000 0.234 153 L C -0.173 176.588 176.870 -0.183 0.000 1.350 153 L CA -0.057 54.694 54.840 -0.149 0.000 1.202 153 L CB -0.481 41.522 42.059 -0.092 0.000 1.583 153 L HN 0.397 nan 8.230 nan 0.000 0.456 154 Q N 1.681 121.286 119.800 -0.324 0.000 2.235 154 Q HA 0.391 4.731 4.340 -0.001 0.000 0.256 154 Q C -2.226 173.610 176.000 -0.273 0.000 0.951 154 Q CA -2.071 53.539 55.803 -0.322 0.000 0.890 154 Q CB 1.683 30.141 28.738 -0.466 0.000 1.279 154 Q HN 0.036 nan 8.270 nan 0.000 0.444 155 P HA -0.075 nan 4.420 nan 0.000 0.268 155 P C 0.413 177.793 177.300 0.133 0.000 1.204 155 P CA 0.279 63.386 63.100 0.011 0.000 0.768 155 P CB 0.799 32.513 31.700 0.024 0.000 0.842 156 G N 3.414 112.322 108.800 0.180 0.000 2.517 156 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.222 156 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.222 156 G C 1.567 176.641 174.900 0.291 0.000 1.109 156 G CA 0.472 45.741 45.100 0.282 0.000 0.746 156 G HN 0.427 nan 8.290 nan 0.000 0.576 157 R N 0.501 121.123 120.500 0.202 0.000 2.328 157 R HA 0.041 4.380 4.340 -0.001 0.000 0.207 157 R C 1.307 177.731 176.300 0.206 0.000 1.056 157 R CA 0.826 57.032 56.100 0.176 0.000 1.016 157 R CB -0.249 30.115 30.300 0.106 0.000 0.872 157 R HN 0.266 nan 8.270 nan 0.000 0.471 158 N N -0.737 118.116 118.700 0.255 0.000 2.236 158 N HA 0.105 4.845 4.740 -0.001 0.000 0.196 158 N C -0.499 175.225 175.510 0.355 0.000 1.114 158 N CA -0.017 53.193 53.050 0.265 0.000 0.859 158 N CB 0.258 38.867 38.487 0.203 0.000 0.982 158 N HN 0.137 nan 8.380 nan 0.000 0.493 159 L N 0.516 121.926 121.223 0.313 0.000 2.525 159 L HA -0.022 4.318 4.340 -0.001 0.000 0.278 159 L C 1.406 178.245 176.870 -0.052 0.000 1.218 159 L CA -0.079 54.723 54.840 -0.063 0.000 0.878 159 L CB 0.905 42.756 42.059 -0.348 0.000 1.127 159 L HN -0.054 nan 8.230 nan 0.000 0.492 160 V N 3.052 122.885 119.914 -0.134 0.000 2.685 160 V HA 0.211 4.330 4.120 -0.001 0.000 0.244 160 V C 0.658 176.658 176.094 -0.156 0.000 1.054 160 V CA 1.244 63.520 62.300 -0.040 0.000 1.076 160 V CB 0.546 32.393 31.823 0.041 0.000 0.725 160 V HN 0.869 nan 8.190 nan 0.000 0.467 161 A N -1.029 121.582 122.820 -0.348 0.000 2.604 161 A HA 0.899 5.218 4.320 -0.001 0.000 0.295 161 A C -1.061 176.249 177.584 -0.457 0.000 1.067 161 A CA 0.143 51.984 52.037 -0.328 0.000 0.683 161 A CB 1.646 20.572 19.000 -0.123 0.000 1.281 161 A HN 0.667 nan 8.150 nan 0.000 0.407 162 A N -0.117 122.452 122.820 -0.420 0.000 2.594 162 A HA 1.029 5.348 4.320 -0.001 0.000 0.295 162 A C -0.146 177.166 177.584 -0.454 0.000 1.071 162 A CA -0.006 51.770 52.037 -0.435 0.000 0.685 162 A CB 1.465 20.165 19.000 -0.500 0.000 1.285 162 A HN 2.716 nan 8.150 nan 0.000 0.405 163 G N -0.820 107.350 108.800 -1.050 0.000 2.349 163 G HA2 0.687 4.647 3.960 -0.001 0.000 0.294 163 G HA3 0.687 4.647 3.960 -0.001 0.000 0.294 163 G C -1.578 172.592 174.900 -1.217 0.000 1.380 163 G CA 0.213 44.678 45.100 -1.059 0.000 0.811 163 G HN 2.140 nan 8.290 nan 0.000 0.519 164 Y N -2.267 117.698 120.300 -0.560 0.000 2.597 164 Y HA 0.871 5.421 4.550 -0.001 0.000 0.340 164 Y C -0.328 175.460 175.900 -0.187 0.000 1.097 164 Y CA -1.484 56.424 58.100 -0.319 0.000 1.037 164 Y CB 1.432 39.736 38.460 -0.261 0.000 1.305 164 Y HN 1.310 nan 8.280 nan 0.000 0.463 165 A N 2.578 125.391 122.820 -0.012 0.000 2.318 165 A HA 0.700 5.019 4.320 -0.001 0.000 0.317 165 A C -2.032 175.310 177.584 -0.403 0.000 1.159 165 A CA -0.678 51.220 52.037 -0.231 0.000 0.799 165 A CB 1.244 20.090 19.000 -0.257 0.000 1.194 165 A HN 0.838 nan 8.150 nan 0.000 0.479 166 L N 3.023 124.039 121.223 -0.346 0.000 2.280 166 L HA 0.583 4.923 4.340 -0.001 0.000 0.287 166 L C -1.440 175.224 176.870 -0.343 0.000 1.023 166 L CA -0.406 54.237 54.840 -0.328 0.000 0.819 166 L CB 0.480 42.414 42.059 -0.208 0.000 1.212 166 L HN 0.576 nan 8.230 nan 0.000 0.420 167 Y N 5.388 125.703 120.300 0.026 0.000 2.767 167 Y HA 0.531 5.080 4.550 -0.001 0.000 0.354 167 Y C 1.103 177.009 175.900 0.011 0.000 1.292 167 Y CA -0.133 57.982 58.100 0.024 0.000 1.749 167 Y CB -0.038 38.437 38.460 0.025 0.000 1.841 167 Y HN 0.719 nan 8.280 nan 0.000 0.454 168 G N 0.361 109.211 108.800 0.083 0.000 3.182 168 G HA2 0.085 4.044 3.960 -0.001 0.000 0.167 168 G HA3 0.085 4.044 3.960 -0.001 0.000 0.167 168 G C 1.180 176.117 174.900 0.060 0.000 1.537 168 G CA 0.120 45.255 45.100 0.058 0.000 1.046 168 G HN 0.391 nan 8.290 nan 0.000 0.580 169 S N -0.477 115.250 115.700 0.045 0.000 2.402 169 S HA 0.351 4.820 4.470 -0.001 0.000 0.229 169 S C 0.987 175.611 174.600 0.040 0.000 1.021 169 S CA 1.028 59.252 58.200 0.039 0.000 0.974 169 S CB -0.257 62.964 63.200 0.035 0.000 0.800 169 S HN 1.125 nan 8.310 nan 0.000 0.484 170 A N 0.454 123.300 122.820 0.043 0.000 2.479 170 A HA 0.707 5.027 4.320 -0.001 0.000 0.296 170 A C -0.556 177.063 177.584 0.058 0.000 1.121 170 A CA -0.711 51.352 52.037 0.044 0.000 0.743 170 A CB 1.189 20.209 19.000 0.033 0.000 1.323 170 A HN 0.113 nan 8.150 nan 0.000 0.415 171 T N 1.918 116.519 114.554 0.077 0.000 2.753 171 T HA 0.505 4.855 4.350 -0.001 0.000 0.297 171 T C -0.292 174.474 174.700 0.110 0.000 0.981 171 T CA 0.214 62.381 62.100 0.112 0.000 0.956 171 T CB -0.026 68.961 68.868 0.200 0.000 0.936 171 T HN 0.588 nan 8.240 nan 0.000 0.463 172 M N 5.019 124.627 119.600 0.014 0.000 2.383 172 M HA 0.647 5.126 4.480 -0.001 0.000 0.325 172 M C -1.670 174.574 176.300 -0.093 0.000 1.092 172 M CA -0.967 54.334 55.300 0.003 0.000 0.961 172 M CB 1.497 34.038 32.600 -0.099 0.000 1.672 172 M HN 0.514 nan 8.290 nan 0.000 0.438 173 L N 5.737 126.905 121.223 -0.091 0.000 2.313 173 L HA 0.687 5.026 4.340 -0.001 0.000 0.283 173 L C -1.682 175.019 176.870 -0.281 0.000 1.013 173 L CA -0.771 53.890 54.840 -0.298 0.000 0.816 173 L CB 1.665 43.332 42.059 -0.654 0.000 1.236 173 L HN 0.588 nan 8.230 nan 0.000 0.419 174 V N 6.013 125.599 119.914 -0.546 0.000 2.357 174 V HA 0.357 4.476 4.120 -0.001 0.000 0.284 174 V C -0.358 175.487 176.094 -0.415 0.000 1.018 174 V CA -0.546 61.435 62.300 -0.531 0.000 0.841 174 V CB 1.538 32.810 31.823 -0.918 0.000 0.991 174 V HN 0.539 nan 8.190 nan 0.000 0.437 175 L N 5.286 126.420 121.223 -0.148 0.000 2.313 175 L HA 0.916 5.255 4.340 -0.001 0.000 0.283 175 L C 0.108 176.979 176.870 0.002 0.000 1.013 175 L CA -0.361 54.447 54.840 -0.053 0.000 0.816 175 L CB 1.356 43.407 42.059 -0.013 0.000 1.236 175 L HN 0.697 nan 8.230 nan 0.000 0.419 176 A N 6.918 129.763 122.820 0.042 0.000 2.304 176 A HA 0.847 5.167 4.320 -0.001 0.000 0.314 176 A C -0.544 177.209 177.584 0.282 0.000 1.187 176 A CA -0.587 51.561 52.037 0.184 0.000 0.810 176 A CB 0.652 19.834 19.000 0.303 0.000 1.183 176 A HN 0.827 nan 8.150 nan 0.000 0.487 177 M N 0.306 120.072 119.600 0.277 0.000 2.777 177 M HA 0.309 4.788 4.480 -0.001 0.000 0.288 177 M C 0.440 176.898 176.300 0.263 0.000 1.181 177 M CA -0.825 54.631 55.300 0.261 0.000 0.758 177 M CB 0.700 33.418 32.600 0.196 0.000 1.757 177 M HN 0.744 nan 8.290 nan 0.000 0.453 178 D N 0.805 121.326 120.400 0.203 0.000 2.116 178 D HA -0.141 4.499 4.640 -0.001 0.000 0.193 178 D C 1.909 178.269 176.300 0.100 0.000 0.998 178 D CA 2.023 56.110 54.000 0.145 0.000 0.836 178 D CB 0.073 40.940 40.800 0.111 0.000 0.951 178 D HN 0.769 nan 8.370 nan 0.000 0.449 179 C N -0.540 118.825 119.300 0.109 0.000 2.388 179 C HA 0.326 4.785 4.460 -0.001 0.000 0.277 179 C C 1.610 176.651 174.990 0.086 0.000 1.210 179 C CA 0.626 59.701 59.018 0.095 0.000 1.743 179 C CB -1.209 26.605 27.740 0.124 0.000 2.047 179 C HN 0.460 nan 8.230 nan 0.000 0.458 180 G N -1.129 107.738 108.800 0.113 0.000 2.356 180 G HA2 0.455 4.414 3.960 -0.001 0.000 0.281 180 G HA3 0.455 4.414 3.960 -0.001 0.000 0.281 180 G C -1.608 173.338 174.900 0.076 0.000 1.246 180 G CA 0.099 45.239 45.100 0.068 0.000 0.889 180 G HN 0.503 nan 8.290 nan 0.000 0.486 181 V N 1.629 121.557 119.914 0.025 0.000 2.472 181 V HA 0.633 4.753 4.120 -0.001 0.000 0.290 181 V C -0.644 175.406 176.094 -0.074 0.000 1.037 181 V CA -0.928 61.368 62.300 -0.006 0.000 0.908 181 V CB 1.554 33.367 31.823 -0.017 0.000 0.985 181 V HN 0.601 nan 8.190 nan 0.000 0.454 182 N N 1.747 120.364 118.700 -0.139 0.000 2.310 182 N HA 0.442 5.182 4.740 -0.001 0.000 0.292 182 N C -1.417 173.859 175.510 -0.390 0.000 1.049 182 N CA -0.313 52.527 53.050 -0.349 0.000 0.849 182 N CB 2.075 40.198 38.487 -0.607 0.000 1.532 182 N HN 0.588 nan 8.380 nan 0.000 0.479 183 C N 2.427 121.433 119.300 -0.490 0.000 2.303 183 C HA 0.609 5.069 4.460 -0.001 0.000 0.326 183 C C -0.382 174.307 174.990 -0.502 0.000 1.285 183 C CA -0.646 58.170 59.018 -0.335 0.000 1.675 183 C CB -1.369 26.276 27.740 -0.158 0.000 2.289 183 C HN 0.520 nan 8.230 nan 0.000 0.512 184 F N 2.771 122.637 119.950 -0.139 0.000 2.508 184 F HA 0.690 5.216 4.527 -0.001 0.000 0.325 184 F C 0.173 176.012 175.800 0.065 0.000 1.090 184 F CA -0.953 57.025 58.000 -0.037 0.000 0.945 184 F CB 1.288 40.262 39.000 -0.043 0.000 1.156 184 F HN 0.373 nan 8.300 nan 0.000 0.463 185 M N 2.934 122.690 119.600 0.261 0.000 2.508 185 M HA 0.591 5.070 4.480 -0.001 0.000 0.327 185 M C -1.665 174.750 176.300 0.192 0.000 1.160 185 M CA -0.855 54.558 55.300 0.188 0.000 0.980 185 M CB 1.570 34.219 32.600 0.081 0.000 1.693 185 M HN 0.548 nan 8.290 nan 0.000 0.452 186 L N 3.821 125.095 121.223 0.086 0.000 2.276 186 L HA 0.387 4.726 4.340 -0.001 0.000 0.286 186 L C -0.854 175.942 176.870 -0.123 0.000 1.061 186 L CA 0.317 55.044 54.840 -0.187 0.000 0.807 186 L CB 0.663 42.525 42.059 -0.330 0.000 1.177 186 L HN 0.648 nan 8.230 nan 0.000 0.429 187 D N 7.217 127.530 120.400 -0.145 0.000 2.456 187 D HA 0.229 4.868 4.640 -0.001 0.000 0.219 187 D C -1.823 174.407 176.300 -0.117 0.000 1.126 187 D CA -1.767 52.181 54.000 -0.087 0.000 0.890 187 D CB 1.651 42.417 40.800 -0.058 0.000 1.025 187 D HN 0.409 nan 8.370 nan 0.000 0.511 188 P HA -0.121 nan 4.420 nan 0.000 0.222 188 P C 1.115 178.374 177.300 -0.068 0.000 1.147 188 P CA 0.553 63.600 63.100 -0.088 0.000 0.790 188 P CB 0.328 31.994 31.700 -0.056 0.000 0.780 189 A N 0.809 123.596 122.820 -0.054 0.000 1.930 189 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 189 A C 2.076 179.633 177.584 -0.045 0.000 1.175 189 A CA 1.675 53.688 52.037 -0.041 0.000 0.627 189 A CB -1.174 17.808 19.000 -0.030 0.000 0.815 189 A HN 0.423 nan 8.150 nan 0.000 0.443 190 I N -5.653 114.883 120.570 -0.057 0.000 4.147 190 I HA 0.506 4.676 4.170 -0.001 0.000 0.329 190 I C 0.851 176.921 176.117 -0.077 0.000 1.424 190 I CA 0.206 61.473 61.300 -0.054 0.000 1.127 190 I CB 0.002 37.978 38.000 -0.040 0.000 1.128 190 I HN 0.284 nan 8.210 nan 0.000 0.417 191 G N 2.370 111.103 108.800 -0.113 0.000 2.370 191 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.293 191 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.293 191 G C -0.403 174.386 174.900 -0.184 0.000 0.992 191 G CA 0.875 45.879 45.100 -0.161 0.000 1.247 191 G HN 0.724 nan 8.290 nan 0.000 0.505 192 E N -0.747 119.315 120.200 -0.229 0.000 2.308 192 E HA 0.668 5.017 4.350 -0.001 0.000 0.275 192 E C -0.813 175.656 176.600 -0.219 0.000 0.890 192 E CA -1.018 55.284 56.400 -0.165 0.000 0.754 192 E CB 0.717 30.384 29.700 -0.054 0.000 1.207 192 E HN 0.085 nan 8.360 nan 0.000 0.426 193 F N 4.055 124.003 119.950 -0.003 0.000 2.375 193 F HA 0.374 4.900 4.527 -0.001 0.000 0.362 193 F C -0.090 175.793 175.800 0.138 0.000 1.129 193 F CA -0.468 57.550 58.000 0.030 0.000 1.154 193 F CB 0.353 39.299 39.000 -0.091 0.000 1.205 193 F HN 0.354 nan 8.300 nan 0.000 0.513 194 I N 4.835 125.581 120.570 0.293 0.000 2.342 194 I HA 0.151 4.320 4.170 -0.001 0.000 0.291 194 I C -0.293 175.953 176.117 0.216 0.000 1.010 194 I CA -0.757 60.681 61.300 0.230 0.000 1.308 194 I CB 1.018 39.079 38.000 0.103 0.000 1.400 194 I HN 0.283 nan 8.210 nan 0.000 0.488 195 L N 8.783 130.093 121.223 0.144 0.000 2.500 195 L HA 0.158 4.498 4.340 -0.001 0.000 0.272 195 L C 0.765 177.528 176.870 -0.177 0.000 1.149 195 L CA 0.599 55.284 54.840 -0.259 0.000 0.897 195 L CB 0.451 42.361 42.059 -0.248 0.000 1.178 195 L HN 0.566 nan 8.230 nan 0.000 0.473 196 V N 0.016 119.793 119.914 -0.228 0.000 3.398 196 V HA 0.542 4.661 4.120 -0.001 0.000 0.298 196 V C -0.267 175.736 176.094 -0.150 0.000 1.496 196 V CA -0.063 62.159 62.300 -0.130 0.000 1.044 196 V CB 0.079 31.861 31.823 -0.068 0.000 0.880 196 V HN 0.786 nan 8.190 nan 0.000 0.443 197 D N 0.842 121.100 120.400 -0.237 0.000 2.452 197 D HA 0.369 5.008 4.640 -0.001 0.000 0.226 197 D C -0.903 175.245 176.300 -0.254 0.000 1.366 197 D CA -0.108 53.775 54.000 -0.196 0.000 0.986 197 D CB 1.805 42.508 40.800 -0.162 0.000 1.420 197 D HN 0.232 nan 8.370 nan 0.000 0.583 198 K N 1.665 121.959 120.400 -0.176 0.000 2.156 198 K HA 0.332 4.652 4.320 -0.001 0.000 0.271 198 K C -0.665 175.882 176.600 -0.088 0.000 0.995 198 K CA -0.523 55.676 56.287 -0.147 0.000 0.890 198 K CB 0.927 33.382 32.500 -0.074 0.000 1.073 198 K HN 0.459 nan 8.250 nan 0.000 0.454 199 D N 2.017 122.377 120.400 -0.066 0.000 3.142 199 D HA -0.167 4.472 4.640 -0.001 0.000 0.221 199 D C -0.854 175.421 176.300 -0.042 0.000 1.193 199 D CA 0.304 54.287 54.000 -0.027 0.000 0.900 199 D CB -0.303 40.500 40.800 0.005 0.000 0.886 199 D HN 0.121 nan 8.370 nan 0.000 0.399 200 V N 2.956 122.836 119.914 -0.057 0.000 3.051 200 V HA 0.316 4.435 4.120 -0.001 0.000 0.306 200 V C 1.014 177.086 176.094 -0.037 0.000 1.083 200 V CA 0.307 62.574 62.300 -0.054 0.000 1.104 200 V CB 1.532 33.317 31.823 -0.064 0.000 1.027 200 V HN 0.357 nan 8.190 nan 0.000 0.483 201 K N 3.279 123.657 120.400 -0.036 0.000 2.615 201 K HA 0.462 4.781 4.320 -0.001 0.000 0.249 201 K C -0.879 175.706 176.600 -0.026 0.000 0.977 201 K CA -0.588 55.684 56.287 -0.026 0.000 0.833 201 K CB 2.466 34.954 32.500 -0.019 0.000 1.208 201 K HN 0.614 nan 8.250 nan 0.000 0.443 202 I N 2.851 123.408 120.570 -0.021 0.000 2.692 202 I HA 0.012 4.181 4.170 -0.001 0.000 0.284 202 I C 0.124 176.239 176.117 -0.003 0.000 1.159 202 I CA 0.043 61.333 61.300 -0.017 0.000 1.423 202 I CB 0.468 38.463 38.000 -0.008 0.000 1.380 202 I HN 0.459 nan 8.210 nan 0.000 0.580 203 K N 6.481 126.881 120.400 0.001 0.000 2.561 203 K HA -0.121 4.199 4.320 -0.001 0.000 0.280 203 K C 0.989 177.601 176.600 0.020 0.000 0.975 203 K CA 0.286 56.579 56.287 0.011 0.000 1.024 203 K CB 0.459 32.969 32.500 0.017 0.000 0.883 203 K HN 0.572 nan 8.250 nan 0.000 0.496 204 K N 2.267 122.679 120.400 0.020 0.000 2.057 204 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 204 K C 0.230 176.857 176.600 0.045 0.000 1.049 204 K CA 1.545 57.849 56.287 0.029 0.000 0.931 204 K CB 0.203 32.719 32.500 0.025 0.000 0.714 204 K HN 0.412 nan 8.250 nan 0.000 0.440 205 K N -0.372 120.054 120.400 0.044 0.000 2.535 205 K HA 0.281 4.600 4.320 -0.001 0.000 0.250 205 K C -0.902 175.712 176.600 0.023 0.000 0.948 205 K CA -0.595 55.730 56.287 0.063 0.000 0.796 205 K CB 1.946 34.489 32.500 0.071 0.000 1.216 205 K HN 0.173 nan 8.250 nan 0.000 0.432 206 G N 1.741 110.554 108.800 0.021 0.000 2.753 206 G HA2 0.405 4.364 3.960 -0.001 0.000 0.285 206 G HA3 0.405 4.364 3.960 -0.001 0.000 0.285 206 G C -0.814 173.867 174.900 -0.364 0.000 1.344 206 G CA -0.706 44.349 45.100 -0.076 0.000 1.050 206 G HN 0.613 nan 8.290 nan 0.000 0.532 207 K N -0.451 119.676 120.400 -0.456 0.000 3.165 207 K HA 0.454 4.773 4.320 -0.001 0.000 0.206 207 K C -0.860 175.476 176.600 -0.440 0.000 1.123 207 K CA -0.187 55.550 56.287 -0.917 0.000 0.978 207 K CB 0.485 32.653 32.500 -0.554 0.000 0.749 207 K HN 0.311 nan 8.250 nan 0.000 0.454 208 I N 1.697 122.203 120.570 -0.106 0.000 2.610 208 I HA 0.316 4.485 4.170 -0.001 0.000 0.289 208 I C -1.333 175.009 176.117 0.376 0.000 1.163 208 I CA -1.359 60.036 61.300 0.159 0.000 1.044 208 I CB 1.745 39.783 38.000 0.063 0.000 1.251 208 I HN 0.137 nan 8.210 nan 0.000 0.424 209 Y N 3.490 123.920 120.300 0.217 0.000 2.429 209 Y HA 0.806 5.356 4.550 -0.001 0.000 0.342 209 Y C -0.601 175.374 175.900 0.125 0.000 1.004 209 Y CA -1.642 56.562 58.100 0.173 0.000 1.075 209 Y CB 1.781 40.296 38.460 0.092 0.000 1.214 209 Y HN 0.413 nan 8.280 nan 0.000 0.455 210 S N 5.467 121.210 115.700 0.071 0.000 2.659 210 S HA 0.824 5.294 4.470 -0.001 0.000 0.312 210 S C -1.384 173.206 174.600 -0.017 0.000 1.114 210 S CA -0.639 57.602 58.200 0.068 0.000 1.063 210 S CB 0.132 63.536 63.200 0.340 0.000 0.996 210 S HN 1.098 nan 8.310 nan 0.000 0.478 211 L N 3.614 124.701 121.223 -0.227 0.000 2.731 211 L HA 0.574 4.914 4.340 -0.001 0.000 0.256 211 L C -1.468 174.867 176.870 -0.892 0.000 0.947 211 L CA -0.842 53.669 54.840 -0.549 0.000 0.914 211 L CB 1.499 43.333 42.059 -0.376 0.000 1.470 211 L HN 0.518 nan 8.230 nan 0.000 0.421 212 N N 2.456 120.399 118.700 -1.260 0.000 2.406 212 N HA 0.082 4.821 4.740 -0.001 0.000 0.269 212 N C 0.280 175.550 175.510 -0.400 0.000 1.210 212 N CA 0.344 52.779 53.050 -1.024 0.000 0.966 212 N CB 0.658 38.532 38.487 -1.021 0.000 1.293 212 N HN 0.837 nan 8.380 nan 0.000 0.491 213 E N 1.445 121.512 120.200 -0.222 0.000 2.511 213 E HA -0.008 4.342 4.350 -0.001 0.000 0.196 213 E C 1.510 178.056 176.600 -0.090 0.000 1.066 213 E CA 0.114 56.526 56.400 0.020 0.000 0.871 213 E CB 0.196 29.935 29.700 0.065 0.000 0.863 213 E HN 0.714 nan 8.360 nan 0.000 0.520 214 G N 0.401 109.090 108.800 -0.185 0.000 2.422 214 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.218 214 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.218 214 G C 1.014 175.868 174.900 -0.077 0.000 1.140 214 G CA 0.172 45.196 45.100 -0.126 0.000 0.775 214 G HN 0.379 nan 8.290 nan 0.000 0.545 215 Y N 1.102 121.176 120.300 -0.375 0.000 2.488 215 Y HA 0.195 4.744 4.550 -0.001 0.000 0.319 215 Y C 2.727 177.927 175.900 -1.167 0.000 1.212 215 Y CA -0.483 57.270 58.100 -0.578 0.000 1.273 215 Y CB 0.113 38.294 38.460 -0.466 0.000 1.074 215 Y HN 0.300 nan 8.280 nan 0.000 0.503 216 A N 1.392 123.739 122.820 -0.788 0.000 1.873 216 A HA -0.300 4.020 4.320 -0.001 0.000 0.218 216 A C 2.223 179.581 177.584 -0.376 0.000 1.193 216 A CA 2.058 53.684 52.037 -0.685 0.000 0.629 216 A CB -0.567 18.357 19.000 -0.127 0.000 0.826 216 A HN 0.486 nan 8.150 nan 0.000 0.447 217 K N -0.931 119.338 120.400 -0.219 0.000 2.293 217 K HA -0.222 4.097 4.320 -0.001 0.000 0.204 217 K C 0.302 176.828 176.600 -0.123 0.000 1.045 217 K CA 1.882 58.097 56.287 -0.119 0.000 0.933 217 K CB -0.179 32.269 32.500 -0.086 0.000 0.736 217 K HN 0.401 nan 8.250 nan 0.000 0.463 218 D N -0.503 119.764 120.400 -0.222 0.000 2.398 218 D HA 0.064 4.703 4.640 -0.001 0.000 0.210 218 D C -0.264 176.025 176.300 -0.018 0.000 1.094 218 D CA -0.022 53.892 54.000 -0.143 0.000 0.839 218 D CB 0.127 40.808 40.800 -0.199 0.000 0.963 218 D HN -0.003 nan 8.370 nan 0.000 0.506 219 F N 2.075 122.045 119.950 0.033 0.000 2.440 219 F HA 0.121 4.648 4.527 -0.001 0.000 0.323 219 F C 1.317 177.134 175.800 0.030 0.000 1.192 219 F CA -1.449 56.577 58.000 0.043 0.000 1.252 219 F CB 0.217 39.245 39.000 0.046 0.000 1.214 219 F HN -0.120 nan 8.300 nan 0.000 0.578 220 D N 1.570 122.126 120.400 0.261 0.000 2.383 220 D HA 0.200 4.839 4.640 -0.001 0.000 0.248 220 D C -2.024 174.310 176.300 0.057 0.000 1.170 220 D CA -1.412 52.656 54.000 0.113 0.000 0.977 220 D CB 0.340 41.184 40.800 0.072 0.000 1.120 220 D HN 0.191 nan 8.370 nan 0.000 0.481 221 P HA -0.184 nan 4.420 nan 0.000 0.218 221 P C 1.087 178.171 177.300 -0.360 0.000 1.149 221 P CA 1.341 64.391 63.100 -0.083 0.000 0.817 221 P CB -0.046 31.686 31.700 0.053 0.000 0.785 222 A N 0.110 122.604 122.820 -0.543 0.000 1.930 222 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 222 A C 2.445 179.914 177.584 -0.193 0.000 1.175 222 A CA 1.552 53.219 52.037 -0.617 0.000 0.627 222 A CB -1.540 17.119 19.000 -0.568 0.000 0.815 222 A HN 0.075 nan 8.150 nan 0.000 0.443 223 V N -0.306 119.589 119.914 -0.031 0.000 2.427 223 V HA -0.181 3.938 4.120 -0.001 0.000 0.248 223 V C 2.687 178.768 176.094 -0.020 0.000 1.051 223 V CA 2.319 64.652 62.300 0.054 0.000 1.048 223 V CB -1.100 30.624 31.823 -0.166 0.000 0.666 223 V HN 0.596 nan 8.190 nan 0.000 0.456 224 T N -0.578 113.980 114.554 0.007 0.000 2.777 224 T HA -0.219 4.130 4.350 -0.001 0.000 0.266 224 T C 1.857 176.572 174.700 0.025 0.000 1.040 224 T CA 1.784 63.926 62.100 0.069 0.000 1.141 224 T CB -0.112 68.819 68.868 0.105 0.000 0.868 224 T HN 0.604 nan 8.240 nan 0.000 0.444 225 E N -0.221 119.971 120.200 -0.013 0.000 2.028 225 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 225 E C 2.050 178.655 176.600 0.008 0.000 0.988 225 E CA 0.804 57.206 56.400 0.005 0.000 0.799 225 E CB -0.228 29.475 29.700 0.004 0.000 0.755 225 E HN 0.519 nan 8.360 nan 0.000 0.447 226 Y N 1.345 121.592 120.300 -0.089 0.000 2.151 226 Y HA -0.267 4.282 4.550 -0.001 0.000 0.284 226 Y C 1.954 177.756 175.900 -0.163 0.000 1.166 226 Y CA 1.454 59.505 58.100 -0.082 0.000 1.163 226 Y CB -0.190 38.299 38.460 0.048 0.000 0.974 226 Y HN 0.131 nan 8.280 nan 0.000 0.511 227 I N 0.147 120.552 120.570 -0.275 0.000 2.179 227 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 227 I C 2.339 178.238 176.117 -0.362 0.000 1.088 227 I CA 1.337 62.387 61.300 -0.417 0.000 1.357 227 I CB -1.461 36.446 38.000 -0.154 0.000 1.051 227 I HN 0.312 nan 8.210 nan 0.000 0.409 228 Q N 0.615 120.330 119.800 -0.141 0.000 2.135 228 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 228 Q C 2.270 178.233 176.000 -0.061 0.000 0.981 228 Q CA 1.208 57.017 55.803 0.010 0.000 0.856 228 Q CB -0.346 28.431 28.738 0.066 0.000 0.902 228 Q HN 0.496 nan 8.270 nan 0.000 0.425 229 R N 0.520 120.901 120.500 -0.197 0.000 2.152 229 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 229 R C 1.741 177.808 176.300 -0.389 0.000 1.117 229 R CA 0.803 56.762 56.100 -0.234 0.000 0.981 229 R CB 0.054 30.214 30.300 -0.234 0.000 0.870 229 R HN 0.157 nan 8.270 nan 0.000 0.451 230 K N 0.487 120.511 120.400 -0.626 0.000 2.242 230 K HA 0.067 4.387 4.320 -0.001 0.000 0.200 230 K C 1.783 178.098 176.600 -0.476 0.000 1.050 230 K CA 0.669 56.512 56.287 -0.740 0.000 0.981 230 K CB 0.112 31.890 32.500 -1.204 0.000 0.795 230 K HN 0.102 nan 8.250 nan 0.000 0.477 231 K N -0.039 120.066 120.400 -0.492 0.000 2.116 231 K HA 0.063 4.382 4.320 -0.001 0.000 0.203 231 K C -0.096 175.966 176.600 -0.895 0.000 1.052 231 K CA 0.817 56.721 56.287 -0.639 0.000 0.952 231 K CB 0.111 32.190 32.500 -0.701 0.000 0.729 231 K HN -0.018 nan 8.250 nan 0.000 0.446 232 F N 1.682 121.568 119.950 -0.108 0.000 2.686 232 F HA 0.238 4.764 4.527 -0.001 0.000 0.365 232 F C -2.406 173.346 175.800 -0.080 0.000 1.196 232 F CA -2.988 54.971 58.000 -0.069 0.000 1.198 232 F CB 0.953 39.920 39.000 -0.055 0.000 1.454 232 F HN -0.177 nan 8.300 nan 0.000 0.539 233 P HA -0.019 nan 4.420 nan 0.000 0.260 233 P C -1.936 175.386 177.300 0.037 0.000 1.185 233 P CA -0.771 62.329 63.100 0.000 0.000 0.763 233 P CB 1.072 32.780 31.700 0.013 0.000 0.776 234 P HA -0.163 nan 4.420 nan 0.000 0.219 234 P C 0.601 177.917 177.300 0.026 0.000 1.146 234 P CA 1.499 64.614 63.100 0.026 0.000 0.808 234 P CB 0.026 31.736 31.700 0.016 0.000 0.779 235 D N -1.293 119.123 120.400 0.027 0.000 2.561 235 D HA -0.018 4.621 4.640 -0.001 0.000 0.232 235 D C 0.252 176.571 176.300 0.032 0.000 1.198 235 D CA -0.767 53.250 54.000 0.028 0.000 0.826 235 D CB -1.287 39.532 40.800 0.031 0.000 0.992 235 D HN -0.075 nan 8.370 nan 0.000 0.490 236 N N 1.076 119.798 118.700 0.036 0.000 2.685 236 N HA -0.206 4.533 4.740 -0.001 0.000 0.251 236 N C 0.058 175.589 175.510 0.036 0.000 1.020 236 N CA 0.955 54.028 53.050 0.040 0.000 0.762 236 N CB -0.739 37.769 38.487 0.035 0.000 0.958 236 N HN 0.628 nan 8.380 nan 0.000 0.539 237 S N -1.001 114.722 115.700 0.039 0.000 2.596 237 S HA 0.656 5.125 4.470 -0.001 0.000 0.262 237 S C 0.584 175.208 174.600 0.040 0.000 1.218 237 S CA -0.183 58.041 58.200 0.041 0.000 0.998 237 S CB 1.238 64.473 63.200 0.058 0.000 1.060 237 S HN 0.389 nan 8.310 nan 0.000 0.552 238 A N 1.145 123.989 122.820 0.039 0.000 2.340 238 A HA 0.650 4.969 4.320 -0.001 0.000 0.268 238 A C -2.525 175.094 177.584 0.058 0.000 1.100 238 A CA -1.603 50.451 52.037 0.029 0.000 0.803 238 A CB -0.838 18.168 19.000 0.010 0.000 1.043 238 A HN 0.664 nan 8.150 nan 0.000 0.488 239 P HA 0.266 nan 4.420 nan 0.000 0.275 239 P C -0.720 176.665 177.300 0.143 0.000 1.228 239 P CA -0.079 63.043 63.100 0.038 0.000 0.786 239 P CB 0.220 31.873 31.700 -0.078 0.000 0.927 240 Y N 0.679 120.936 120.300 -0.072 0.000 2.459 240 Y HA 0.356 4.906 4.550 -0.001 0.000 0.349 240 Y C 1.674 177.623 175.900 0.082 0.000 1.266 240 Y CA 0.522 58.629 58.100 0.011 0.000 1.483 240 Y CB -0.217 38.254 38.460 0.019 0.000 1.362 240 Y HN 0.383 nan 8.280 nan 0.000 0.628 241 G N -0.190 108.734 108.800 0.206 0.000 2.437 241 G HA2 0.618 4.577 3.960 -0.001 0.000 0.319 241 G HA3 0.618 4.577 3.960 -0.001 0.000 0.319 241 G C -1.447 173.530 174.900 0.130 0.000 1.158 241 G CA -0.412 44.758 45.100 0.117 0.000 0.899 241 G HN 0.783 nan 8.290 nan 0.000 0.502 242 A N 1.460 124.260 122.820 -0.034 0.000 2.355 242 A HA 0.907 5.227 4.320 -0.001 0.000 0.317 242 A C -0.271 177.208 177.584 -0.175 0.000 1.094 242 A CA -0.780 51.062 52.037 -0.327 0.000 0.764 242 A CB 1.468 20.129 19.000 -0.566 0.000 1.230 242 A HN 0.541 nan 8.150 nan 0.000 0.448 243 R N 0.669 121.080 120.500 -0.150 0.000 2.584 243 R HA 0.411 4.750 4.340 -0.001 0.000 0.276 243 R C -2.318 174.033 176.300 0.084 0.000 1.046 243 R CA -0.459 55.628 56.100 -0.021 0.000 0.906 243 R CB 1.773 32.079 30.300 0.009 0.000 1.215 243 R HN 0.794 nan 8.270 nan 0.000 0.449 244 Y N 2.021 122.289 120.300 -0.053 0.000 2.325 244 Y HA 0.153 4.702 4.550 -0.001 0.000 0.336 244 Y C 0.417 176.323 175.900 0.010 0.000 1.130 244 Y CA -0.415 57.677 58.100 -0.014 0.000 1.264 244 Y CB 0.891 39.318 38.460 -0.056 0.000 1.128 244 Y HN 0.355 nan 8.280 nan 0.000 0.469 245 V N 3.721 123.460 119.914 -0.292 0.000 2.427 245 V HA -0.048 4.071 4.120 -0.001 0.000 0.248 245 V C 1.849 177.711 176.094 -0.388 0.000 1.051 245 V CA 2.488 64.639 62.300 -0.247 0.000 1.048 245 V CB -0.790 30.932 31.823 -0.168 0.000 0.666 245 V HN 1.206 nan 8.190 nan 0.000 0.456 246 G N -0.543 107.750 108.800 -0.846 0.000 2.232 246 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.226 246 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.226 246 G C 0.554 175.297 174.900 -0.261 0.000 0.996 246 G CA 0.320 45.040 45.100 -0.634 0.000 0.626 246 G HN 0.633 nan 8.290 nan 0.000 0.509 247 S N 0.385 115.952 115.700 -0.222 0.000 2.429 247 S HA 0.614 5.084 4.470 -0.001 0.000 0.302 247 S C 1.497 176.011 174.600 -0.143 0.000 1.115 247 S CA 0.527 58.658 58.200 -0.115 0.000 1.095 247 S CB 0.925 64.074 63.200 -0.085 0.000 0.987 247 S HN 0.545 nan 8.310 nan 0.000 0.474 248 M N 6.029 125.569 119.600 -0.099 0.000 2.082 248 M HA -0.130 4.350 4.480 -0.001 0.000 0.258 248 M C 1.360 177.452 176.300 -0.347 0.000 1.071 248 M CA 2.467 57.641 55.300 -0.209 0.000 1.103 248 M CB -0.602 31.926 32.600 -0.120 0.000 1.307 248 M HN 0.605 nan 8.290 nan 0.000 0.409 249 V N 1.236 120.977 119.914 -0.288 0.000 2.282 249 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 249 V C 2.788 178.690 176.094 -0.319 0.000 1.057 249 V CA 2.143 64.203 62.300 -0.401 0.000 1.032 249 V CB -2.042 29.598 31.823 -0.304 0.000 0.645 249 V HN 0.729 nan 8.190 nan 0.000 0.447 250 A N 0.080 122.782 122.820 -0.198 0.000 1.859 250 A HA -0.307 4.013 4.320 -0.001 0.000 0.217 250 A C 2.088 179.597 177.584 -0.125 0.000 1.198 250 A CA 2.311 54.277 52.037 -0.118 0.000 0.629 250 A CB -0.808 18.135 19.000 -0.096 0.000 0.830 250 A HN 0.573 nan 8.150 nan 0.000 0.446 251 D N -0.539 119.743 120.400 -0.197 0.000 2.097 251 D HA -0.101 4.539 4.640 -0.001 0.000 0.195 251 D C 2.095 178.233 176.300 -0.270 0.000 0.989 251 D CA 1.510 55.402 54.000 -0.179 0.000 0.827 251 D CB -0.467 40.256 40.800 -0.129 0.000 0.966 251 D HN 0.180 nan 8.370 nan 0.000 0.456 252 V N 0.756 120.373 119.914 -0.495 0.000 2.407 252 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 252 V C 2.308 178.258 176.094 -0.240 0.000 1.055 252 V CA 1.725 63.754 62.300 -0.453 0.000 1.049 252 V CB -0.475 31.015 31.823 -0.556 0.000 0.662 252 V HN 0.240 nan 8.190 nan 0.000 0.455 253 H N 0.006 118.890 119.070 -0.310 0.000 2.428 253 H HA -0.062 4.493 4.556 -0.001 0.000 0.296 253 H C 2.412 177.685 175.328 -0.093 0.000 1.062 253 H CA 1.781 57.737 56.048 -0.153 0.000 1.350 253 H CB -0.046 29.653 29.762 -0.105 0.000 1.403 253 H HN 0.200 nan 8.280 nan 0.000 0.533 254 R N -0.490 119.933 120.500 -0.129 0.000 2.075 254 R HA -0.095 4.245 4.340 -0.001 0.000 0.232 254 R C 1.632 177.880 176.300 -0.088 0.000 1.126 254 R CA 1.739 57.777 56.100 -0.103 0.000 0.963 254 R CB -0.248 30.077 30.300 0.042 0.000 0.858 254 R HN 0.340 nan 8.270 nan 0.000 0.435 255 T N 1.686 116.207 114.554 -0.055 0.000 2.881 255 T HA -0.136 4.213 4.350 -0.001 0.000 0.270 255 T C 1.562 176.233 174.700 -0.049 0.000 1.068 255 T CA 0.965 63.064 62.100 -0.001 0.000 1.131 255 T CB -0.099 68.791 68.868 0.036 0.000 0.871 255 T HN 0.132 nan 8.240 nan 0.000 0.479 256 L N 0.913 122.055 121.223 -0.134 0.000 2.068 256 L HA 0.096 4.435 4.340 -0.001 0.000 0.204 256 L C 2.346 179.099 176.870 -0.196 0.000 1.076 256 L CA 1.414 56.173 54.840 -0.135 0.000 0.753 256 L CB -0.632 41.357 42.059 -0.117 0.000 0.910 256 L HN 0.038 nan 8.230 nan 0.000 0.439 257 V N -1.008 118.691 119.914 -0.357 0.000 2.255 257 V HA -0.260 3.860 4.120 -0.001 0.000 0.243 257 V C 2.126 178.020 176.094 -0.333 0.000 1.038 257 V CA 1.795 63.833 62.300 -0.436 0.000 1.008 257 V CB -0.771 30.623 31.823 -0.715 0.000 0.645 257 V HN 0.407 nan 8.190 nan 0.000 0.449 258 Y N 0.528 120.770 120.300 -0.097 0.000 2.500 258 Y HA 0.490 5.039 4.550 -0.001 0.000 0.270 258 Y C 1.393 177.263 175.900 -0.051 0.000 1.134 258 Y CA 0.165 58.226 58.100 -0.064 0.000 1.293 258 Y CB -0.447 37.980 38.460 -0.055 0.000 1.063 258 Y HN 0.387 nan 8.280 nan 0.000 0.534 259 G N -0.587 108.261 108.800 0.080 0.000 2.758 259 G HA2 0.348 4.308 3.960 -0.001 0.000 0.686 259 G HA3 0.348 4.308 3.960 -0.001 0.000 0.686 259 G C 0.046 174.997 174.900 0.085 0.000 1.389 259 G CA -0.336 44.800 45.100 0.060 0.000 0.845 259 G HN 1.042 nan 8.290 nan 0.000 0.572 260 G N -0.957 107.904 108.800 0.102 0.000 2.278 260 G HA2 0.519 4.478 3.960 -0.001 0.000 0.265 260 G HA3 0.519 4.478 3.960 -0.001 0.000 0.265 260 G C -1.029 173.997 174.900 0.209 0.000 1.329 260 G CA 0.059 45.257 45.100 0.163 0.000 1.017 260 G HN 2.172 nan 8.290 nan 0.000 0.472 261 I N -0.279 120.453 120.570 0.271 0.000 2.569 261 I HA 0.729 4.898 4.170 -0.001 0.000 0.290 261 I C -1.622 174.654 176.117 0.265 0.000 1.088 261 I CA -1.193 60.256 61.300 0.248 0.000 1.047 261 I CB 1.693 39.859 38.000 0.276 0.000 1.237 261 I HN 0.663 nan 8.210 nan 0.000 0.421 262 F N 8.565 128.550 119.950 0.059 0.000 2.426 262 F HA 0.711 5.238 4.527 -0.001 0.000 0.348 262 F C -1.786 174.011 175.800 -0.005 0.000 1.124 262 F CA -0.579 57.451 58.000 0.051 0.000 1.008 262 F CB 1.155 40.185 39.000 0.049 0.000 1.139 262 F HN 0.211 nan 8.300 nan 0.000 0.452 263 L N 7.169 127.950 121.223 -0.736 0.000 2.365 263 L HA 0.443 4.782 4.340 -0.001 0.000 0.273 263 L C -1.403 174.995 176.870 -0.786 0.000 1.000 263 L CA -0.800 53.635 54.840 -0.677 0.000 0.819 263 L CB 1.735 43.509 42.059 -0.475 0.000 1.284 263 L HN 0.580 nan 8.230 nan 0.000 0.418 264 Y N 3.703 123.698 120.300 -0.508 0.000 2.580 264 Y HA 0.347 4.897 4.550 -0.001 0.000 0.305 264 Y C -2.676 173.171 175.900 -0.088 0.000 1.069 264 Y CA -2.111 55.847 58.100 -0.236 0.000 1.193 264 Y CB 0.814 39.197 38.460 -0.128 0.000 1.126 264 Y HN 0.406 nan 8.280 nan 0.000 0.610 265 P HA 0.391 nan 4.420 nan 0.000 0.277 265 P C -0.136 177.306 177.300 0.237 0.000 1.271 265 P CA -0.233 62.930 63.100 0.105 0.000 0.795 265 P CB 1.371 33.075 31.700 0.007 0.000 1.101 266 A N 1.342 124.283 122.820 0.202 0.000 2.386 266 A HA 0.376 4.695 4.320 -0.001 0.000 0.246 266 A C 0.630 178.347 177.584 0.221 0.000 1.089 266 A CA 0.497 52.651 52.037 0.196 0.000 0.790 266 A CB -0.755 18.336 19.000 0.151 0.000 1.042 266 A HN 0.875 nan 8.150 nan 0.000 0.497 267 N N -0.921 117.875 118.700 0.159 0.000 3.601 267 N HA 0.102 4.841 4.740 -0.001 0.000 0.294 267 N C 0.541 176.060 175.510 0.015 0.000 1.248 267 N CA 0.037 53.152 53.050 0.108 0.000 0.724 267 N CB 0.143 38.685 38.487 0.092 0.000 3.635 267 N HN 0.429 nan 8.380 nan 0.000 0.438 268 K N 0.290 120.642 120.400 -0.080 0.000 2.186 268 K HA 0.197 4.516 4.320 -0.001 0.000 0.202 268 K C 1.288 177.844 176.600 -0.073 0.000 1.052 268 K CA 0.650 56.882 56.287 -0.091 0.000 0.965 268 K CB -0.024 32.384 32.500 -0.153 0.000 0.746 268 K HN 0.314 nan 8.250 nan 0.000 0.457 269 K N 0.140 120.486 120.400 -0.090 0.000 2.113 269 K HA -0.053 4.266 4.320 -0.001 0.000 0.208 269 K C -0.195 176.405 176.600 0.000 0.000 1.047 269 K CA 0.893 57.156 56.287 -0.039 0.000 0.928 269 K CB -0.003 32.497 32.500 -0.001 0.000 0.716 269 K HN -0.013 nan 8.250 nan 0.000 0.446 270 S N -2.093 113.619 115.700 0.019 0.000 2.931 270 S HA 0.045 4.514 4.470 -0.001 0.000 0.276 270 S C -2.761 171.872 174.600 0.055 0.000 0.709 270 S CA -0.951 57.267 58.200 0.031 0.000 0.744 270 S CB 0.917 64.133 63.200 0.028 0.000 0.942 270 S HN -0.147 nan 8.310 nan 0.000 0.570 271 P HA -0.003 nan 4.420 nan 0.000 0.231 271 P C 0.538 177.883 177.300 0.074 0.000 1.154 271 P CA 0.953 64.099 63.100 0.078 0.000 0.762 271 P CB -0.283 31.459 31.700 0.071 0.000 0.790 272 N N -1.067 117.669 118.700 0.059 0.000 2.398 272 N HA 0.141 4.880 4.740 -0.001 0.000 0.188 272 N C 0.812 176.353 175.510 0.052 0.000 1.122 272 N CA 0.156 53.235 53.050 0.048 0.000 0.866 272 N CB 0.059 38.566 38.487 0.034 0.000 0.970 272 N HN 0.094 nan 8.380 nan 0.000 0.462 273 G N 1.168 110.014 108.800 0.077 0.000 2.829 273 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.628 273 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.628 273 G C 0.133 175.063 174.900 0.051 0.000 1.412 273 G CA -0.452 44.704 45.100 0.093 0.000 0.864 273 G HN 0.092 nan 8.290 nan 0.000 0.544 274 K N -0.807 119.587 120.400 -0.010 0.000 2.287 274 K HA 0.241 4.560 4.320 -0.001 0.000 0.199 274 K C 1.465 177.945 176.600 -0.199 0.000 1.061 274 K CA 0.294 56.498 56.287 -0.138 0.000 0.976 274 K CB -0.103 32.216 32.500 -0.302 0.000 0.898 274 K HN 0.502 nan 8.250 nan 0.000 0.492 275 L N 2.666 123.746 121.223 -0.238 0.000 2.436 275 L HA 0.188 4.527 4.340 -0.001 0.000 0.265 275 L C 0.298 177.134 176.870 -0.057 0.000 1.168 275 L CA -0.575 54.192 54.840 -0.123 0.000 0.815 275 L CB 0.428 42.451 42.059 -0.060 0.000 1.109 275 L HN -0.096 nan 8.230 nan 0.000 0.462 276 R N 0.858 121.331 120.500 -0.044 0.000 2.441 276 R HA 0.141 4.480 4.340 -0.001 0.000 0.284 276 R C 0.628 176.816 176.300 -0.187 0.000 1.070 276 R CA -0.384 55.626 56.100 -0.150 0.000 1.047 276 R CB 0.708 30.825 30.300 -0.305 0.000 1.016 276 R HN 0.466 nan 8.270 nan 0.000 0.477 277 L N 3.216 124.325 121.223 -0.191 0.000 2.023 277 L HA -0.008 4.331 4.340 -0.001 0.000 0.205 277 L C 1.403 178.189 176.870 -0.141 0.000 1.073 277 L CA 1.689 56.456 54.840 -0.123 0.000 0.745 277 L CB -0.312 41.699 42.059 -0.080 0.000 0.900 277 L HN 0.686 nan 8.230 nan 0.000 0.435 278 L N -0.899 120.171 121.223 -0.255 0.000 2.131 278 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 278 L C 0.983 177.831 176.870 -0.038 0.000 1.092 278 L CA 1.140 55.895 54.840 -0.142 0.000 0.759 278 L CB -0.523 41.438 42.059 -0.162 0.000 0.903 278 L HN 0.544 nan 8.230 nan 0.000 0.435 279 Y N -3.143 117.197 120.300 0.066 0.000 2.696 279 Y HA 0.491 5.041 4.550 -0.001 0.000 0.255 279 Y C 0.721 176.644 175.900 0.038 0.000 1.103 279 Y CA -0.943 57.192 58.100 0.058 0.000 1.126 279 Y CB -0.540 37.945 38.460 0.041 0.000 1.197 279 Y HN 0.020 nan 8.280 nan 0.000 0.574 280 E N -1.057 119.215 120.200 0.119 0.000 3.383 280 E HA 0.074 4.423 4.350 -0.001 0.000 0.256 280 E C 1.073 177.693 176.600 0.033 0.000 1.197 280 E CA 0.634 57.087 56.400 0.089 0.000 1.851 280 E CB -0.262 29.498 29.700 0.100 0.000 2.128 280 E HN 0.291 nan 8.360 nan 0.000 0.951 281 C N 1.536 120.848 119.300 0.021 0.000 2.548 281 C HA -0.036 4.424 4.460 -0.001 0.000 0.284 281 C C 2.401 177.420 174.990 0.049 0.000 1.252 281 C CA 1.289 60.329 59.018 0.035 0.000 1.725 281 C CB -1.318 26.437 27.740 0.025 0.000 2.098 281 C HN 0.470 nan 8.230 nan 0.000 0.471 282 N N 1.102 119.835 118.700 0.055 0.000 2.021 282 N HA -0.167 4.573 4.740 -0.001 0.000 0.198 282 N C -1.032 174.535 175.510 0.096 0.000 1.041 282 N CA 1.872 54.980 53.050 0.096 0.000 0.862 282 N CB -1.011 37.559 38.487 0.138 0.000 1.048 282 N HN 0.426 nan 8.380 nan 0.000 0.427 283 P HA -0.200 nan 4.420 nan 0.000 0.215 283 P C 1.232 178.566 177.300 0.058 0.000 1.163 283 P CA 1.452 64.551 63.100 -0.002 0.000 0.894 283 P CB 0.049 31.724 31.700 -0.041 0.000 0.791 284 M N -1.451 118.174 119.600 0.040 0.000 2.175 284 M HA -0.060 4.419 4.480 -0.001 0.000 0.264 284 M C 2.153 178.494 176.300 0.068 0.000 1.063 284 M CA 1.818 57.139 55.300 0.035 0.000 1.119 284 M CB -1.963 30.610 32.600 -0.046 0.000 1.377 284 M HN -0.104 nan 8.290 nan 0.000 0.415 285 A N -0.657 122.209 122.820 0.077 0.000 1.902 285 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 285 A C 2.165 179.797 177.584 0.080 0.000 1.181 285 A CA 1.490 53.569 52.037 0.071 0.000 0.623 285 A CB -1.156 17.888 19.000 0.074 0.000 0.818 285 A HN 0.499 nan 8.150 nan 0.000 0.443 286 Y N 0.562 120.866 120.300 0.007 0.000 2.145 286 Y HA -0.191 4.359 4.550 -0.001 0.000 0.286 286 Y C 2.394 178.295 175.900 0.001 0.000 1.145 286 Y CA 2.053 60.155 58.100 0.003 0.000 1.148 286 Y CB -0.366 38.083 38.460 -0.018 0.000 0.981 286 Y HN 0.067 nan 8.280 nan 0.000 0.507 287 V N 0.138 120.190 119.914 0.230 0.000 2.295 287 V HA -0.354 3.765 4.120 -0.001 0.000 0.246 287 V C 2.474 178.591 176.094 0.039 0.000 1.049 287 V CA 1.994 64.382 62.300 0.146 0.000 1.024 287 V CB -0.652 31.277 31.823 0.177 0.000 0.648 287 V HN 0.436 nan 8.190 nan 0.000 0.447 288 M N -0.405 119.217 119.600 0.036 0.000 2.065 288 M HA -0.190 4.289 4.480 -0.001 0.000 0.259 288 M C 2.271 178.553 176.300 -0.030 0.000 1.071 288 M CA 1.843 57.148 55.300 0.009 0.000 1.109 288 M CB -1.177 31.433 32.600 0.018 0.000 1.313 288 M HN 0.434 nan 8.290 nan 0.000 0.408 289 E N -0.303 119.860 120.200 -0.061 0.000 2.097 289 E HA -0.213 4.136 4.350 -0.001 0.000 0.196 289 E C 1.944 178.465 176.600 -0.131 0.000 1.000 289 E CA 0.969 57.312 56.400 -0.096 0.000 0.804 289 E CB -0.076 29.550 29.700 -0.122 0.000 0.740 289 E HN 0.342 nan 8.360 nan 0.000 0.454 290 K N 0.041 120.325 120.400 -0.195 0.000 2.283 290 K HA -0.023 4.296 4.320 -0.001 0.000 0.202 290 K C 1.793 178.348 176.600 -0.074 0.000 1.048 290 K CA 0.788 56.975 56.287 -0.167 0.000 0.948 290 K CB 0.000 32.377 32.500 -0.206 0.000 0.742 290 K HN 0.065 nan 8.250 nan 0.000 0.458 291 A N 0.010 122.801 122.820 -0.050 0.000 2.169 291 A HA 0.227 4.547 4.320 -0.001 0.000 0.212 291 A C 1.357 178.925 177.584 -0.027 0.000 1.153 291 A CA 1.187 53.206 52.037 -0.029 0.000 0.756 291 A CB -0.004 18.986 19.000 -0.016 0.000 0.813 291 A HN 0.353 nan 8.150 nan 0.000 0.471 292 G N -2.578 106.203 108.800 -0.032 0.000 2.154 292 G HA2 0.082 4.041 3.960 -0.001 0.000 0.186 292 G HA3 0.082 4.041 3.960 -0.001 0.000 0.186 292 G C 0.615 175.508 174.900 -0.011 0.000 1.000 292 G CA 0.150 45.237 45.100 -0.022 0.000 0.664 292 G HN 1.221 nan 8.290 nan 0.000 0.513 293 G N -0.917 107.877 108.800 -0.010 0.000 2.702 293 G HA2 0.791 4.750 3.960 -0.001 0.000 0.254 293 G HA3 0.791 4.750 3.960 -0.001 0.000 0.254 293 G C -0.159 174.742 174.900 0.001 0.000 1.380 293 G CA -0.815 44.287 45.100 0.004 0.000 1.042 293 G HN 0.358 nan 8.290 nan 0.000 0.557 294 M N -0.513 119.094 119.600 0.012 0.000 2.572 294 M HA 0.601 5.080 4.480 -0.001 0.000 0.299 294 M C -1.075 175.233 176.300 0.013 0.000 1.205 294 M CA -0.821 54.484 55.300 0.008 0.000 0.876 294 M CB 2.848 35.455 32.600 0.011 0.000 1.728 294 M HN 0.603 nan 8.290 nan 0.000 0.458 295 A N 1.637 124.463 122.820 0.009 0.000 2.599 295 A HA 0.658 4.978 4.320 -0.001 0.000 0.281 295 A C -0.788 176.798 177.584 0.004 0.000 1.137 295 A CA -0.507 51.540 52.037 0.016 0.000 0.767 295 A CB 1.398 20.417 19.000 0.031 0.000 1.266 295 A HN 0.740 nan 8.150 nan 0.000 0.420 296 T N -0.057 114.487 114.554 -0.017 0.000 2.910 296 T HA 0.648 4.998 4.350 -0.001 0.000 0.287 296 T C 1.162 175.834 174.700 -0.047 0.000 1.050 296 T CA 0.508 62.590 62.100 -0.030 0.000 1.011 296 T CB 1.508 70.354 68.868 -0.036 0.000 1.195 296 T HN 1.076 nan 8.240 nan 0.000 0.540 297 T N -1.652 112.868 114.554 -0.056 0.000 3.044 297 T HA 0.464 4.813 4.350 -0.001 0.000 0.260 297 T C 1.519 176.145 174.700 -0.123 0.000 1.019 297 T CA 0.891 62.958 62.100 -0.055 0.000 0.921 297 T CB 0.148 69.003 68.868 -0.022 0.000 1.053 297 T HN 1.392 nan 8.240 nan 0.000 0.533 298 G N 2.020 110.686 108.800 -0.223 0.000 2.345 298 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.218 298 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.218 298 G C 0.984 175.541 174.900 -0.572 0.000 1.058 298 G CA 0.329 45.025 45.100 -0.673 0.000 0.632 298 G HN 0.516 nan 8.290 nan 0.000 0.508 299 K N 0.944 121.217 120.400 -0.213 0.000 2.276 299 K HA 0.311 4.631 4.320 -0.001 0.000 0.198 299 K C 1.023 177.605 176.600 -0.030 0.000 1.052 299 K CA 1.259 57.518 56.287 -0.047 0.000 0.984 299 K CB 0.350 32.867 32.500 0.029 0.000 0.836 299 K HN 0.769 nan 8.250 nan 0.000 0.490 300 E N -0.691 119.486 120.200 -0.039 0.000 2.415 300 E HA 0.491 4.840 4.350 -0.001 0.000 0.271 300 E C -1.637 174.953 176.600 -0.017 0.000 1.094 300 E CA -1.138 55.252 56.400 -0.018 0.000 0.881 300 E CB 0.790 30.490 29.700 0.000 0.000 1.581 300 E HN -0.063 nan 8.360 nan 0.000 0.460 301 A N 1.018 123.836 122.820 -0.003 0.000 2.362 301 A HA 0.373 4.693 4.320 -0.001 0.000 0.276 301 A C 1.118 178.711 177.584 0.013 0.000 1.153 301 A CA -0.451 51.588 52.037 0.003 0.000 0.813 301 A CB 0.585 19.590 19.000 0.009 0.000 1.081 301 A HN 0.484 nan 8.150 nan 0.000 0.507 302 V N 3.515 123.439 119.914 0.017 0.000 2.250 302 V HA -0.314 3.805 4.120 -0.001 0.000 0.250 302 V C 2.404 178.524 176.094 0.043 0.000 1.060 302 V CA 2.528 64.845 62.300 0.028 0.000 1.030 302 V CB -0.976 30.870 31.823 0.037 0.000 0.643 302 V HN 0.864 nan 8.190 nan 0.000 0.445 303 L N -0.209 121.048 121.223 0.056 0.000 2.265 303 L HA -0.165 4.174 4.340 -0.001 0.000 0.215 303 L C 2.080 178.989 176.870 0.065 0.000 1.117 303 L CA 1.195 56.084 54.840 0.082 0.000 0.782 303 L CB -0.662 41.453 42.059 0.095 0.000 0.914 303 L HN 0.408 nan 8.230 nan 0.000 0.441 304 D N -0.493 119.932 120.400 0.042 0.000 2.323 304 D HA 0.007 4.646 4.640 -0.001 0.000 0.209 304 D C 0.835 177.150 176.300 0.024 0.000 0.973 304 D CA 0.377 54.396 54.000 0.032 0.000 0.874 304 D CB 0.247 41.061 40.800 0.023 0.000 0.930 304 D HN 0.041 nan 8.370 nan 0.000 0.521 305 V N 2.145 122.073 119.914 0.023 0.000 2.585 305 V HA -0.026 4.093 4.120 -0.001 0.000 0.296 305 V C 0.780 176.878 176.094 0.007 0.000 1.035 305 V CA 0.031 62.339 62.300 0.013 0.000 1.084 305 V CB 0.899 32.729 31.823 0.011 0.000 0.953 305 V HN -0.010 nan 8.190 nan 0.000 0.483 306 I N 8.056 128.625 120.570 -0.002 0.000 2.291 306 I HA 0.266 4.435 4.170 -0.001 0.000 0.292 306 I C -1.888 174.213 176.117 -0.027 0.000 1.064 306 I CA -1.674 59.617 61.300 -0.016 0.000 1.269 306 I CB 1.196 39.187 38.000 -0.014 0.000 1.418 306 I HN 0.498 nan 8.210 nan 0.000 0.485 307 P HA -0.027 nan 4.420 nan 0.000 0.267 307 P C 0.273 177.544 177.300 -0.048 0.000 1.195 307 P CA 0.364 63.431 63.100 -0.055 0.000 0.773 307 P CB 0.798 32.447 31.700 -0.085 0.000 0.837 308 T N -1.242 113.286 114.554 -0.043 0.000 3.176 308 T HA 0.060 4.410 4.350 -0.001 0.000 0.259 308 T C -0.213 174.466 174.700 -0.034 0.000 0.978 308 T CA 0.305 62.386 62.100 -0.031 0.000 1.050 308 T CB 0.099 68.957 68.868 -0.017 0.000 1.136 308 T HN 0.533 nan 8.240 nan 0.000 0.465 309 D N 0.911 121.287 120.400 -0.040 0.000 2.575 309 D HA 0.218 4.857 4.640 -0.001 0.000 0.236 309 D C 1.208 177.450 176.300 -0.097 0.000 1.075 309 D CA -0.482 53.492 54.000 -0.045 0.000 0.860 309 D CB 1.926 42.720 40.800 -0.009 0.000 1.475 309 D HN 0.337 nan 8.370 nan 0.000 0.474 310 I N 0.425 120.897 120.570 -0.164 0.000 2.756 310 I HA -0.080 4.089 4.170 -0.001 0.000 0.262 310 I C 0.527 176.402 176.117 -0.404 0.000 1.225 310 I CA 0.791 61.915 61.300 -0.292 0.000 1.472 310 I CB -0.199 37.583 38.000 -0.362 0.000 1.094 310 I HN 0.245 nan 8.210 nan 0.000 0.454 311 H N 1.336 120.387 119.070 -0.032 0.000 2.592 311 H HA 0.265 4.820 4.556 -0.001 0.000 0.279 311 H C 0.308 175.590 175.328 -0.077 0.000 1.089 311 H CA -0.352 55.671 56.048 -0.042 0.000 1.150 311 H CB -0.027 29.763 29.762 0.048 0.000 1.575 311 H HN 0.523 nan 8.280 nan 0.000 0.547 312 Q N 1.995 121.787 119.800 -0.012 0.000 2.304 312 Q HA -0.003 4.337 4.340 -0.001 0.000 0.301 312 Q C -0.221 175.753 176.000 -0.045 0.000 1.063 312 Q CA 0.254 56.045 55.803 -0.021 0.000 0.947 312 Q CB 0.773 29.487 28.738 -0.040 0.000 1.201 312 Q HN 0.350 nan 8.270 nan 0.000 0.389 313 R N 1.522 122.012 120.500 -0.017 0.000 2.549 313 R HA 0.805 5.144 4.340 -0.001 0.000 0.259 313 R C -0.959 175.334 176.300 -0.013 0.000 1.095 313 R CA -0.173 55.914 56.100 -0.021 0.000 1.148 313 R CB 1.285 31.584 30.300 -0.002 0.000 1.181 313 R HN 0.728 nan 8.270 nan 0.000 0.571 314 A N 0.708 123.525 122.820 -0.004 0.000 2.594 314 A HA 0.520 4.839 4.320 -0.001 0.000 0.296 314 A C -2.818 174.787 177.584 0.034 0.000 1.061 314 A CA -1.463 50.582 52.037 0.014 0.000 0.689 314 A CB 1.820 20.823 19.000 0.004 0.000 1.280 314 A HN 0.388 nan 8.150 nan 0.000 0.406 315 P HA 0.582 nan 4.420 nan 0.000 0.286 315 P C -1.003 176.322 177.300 0.041 0.000 1.261 315 P CA -0.365 62.776 63.100 0.068 0.000 0.821 315 P CB 1.503 33.247 31.700 0.074 0.000 1.013 316 V N 4.153 124.095 119.914 0.046 0.000 2.760 316 V HA 0.460 4.579 4.120 -0.001 0.000 0.309 316 V C -0.530 175.521 176.094 -0.071 0.000 1.077 316 V CA -0.394 61.924 62.300 0.030 0.000 0.910 316 V CB 1.936 33.844 31.823 0.142 0.000 1.008 316 V HN 0.304 nan 8.190 nan 0.000 0.424 317 I N 6.380 126.879 120.570 -0.117 0.000 2.500 317 I HA 0.709 4.878 4.170 -0.001 0.000 0.286 317 I C -0.832 175.239 176.117 -0.077 0.000 1.063 317 I CA -0.226 60.928 61.300 -0.243 0.000 1.062 317 I CB 1.735 39.385 38.000 -0.583 0.000 1.223 317 I HN 0.565 nan 8.210 nan 0.000 0.435 318 L N 3.890 125.133 121.223 0.033 0.000 2.469 318 L HA 1.171 5.510 4.340 -0.001 0.000 0.256 318 L C -0.035 176.897 176.870 0.103 0.000 1.006 318 L CA -0.353 54.530 54.840 0.070 0.000 0.832 318 L CB 1.672 43.791 42.059 0.099 0.000 1.421 318 L HN 0.764 nan 8.230 nan 0.000 0.410 319 G N -0.551 108.293 108.800 0.074 0.000 2.334 319 G HA2 0.250 4.209 3.960 -0.001 0.000 0.249 319 G HA3 0.250 4.209 3.960 -0.001 0.000 0.249 319 G C -1.215 173.725 174.900 0.066 0.000 1.327 319 G CA -0.334 44.817 45.100 0.084 0.000 0.979 319 G HN 0.819 nan 8.290 nan 0.000 0.471 320 S N 2.273 118.022 115.700 0.081 0.000 2.558 320 S HA 0.304 4.773 4.470 -0.001 0.000 0.288 320 S C -1.259 173.381 174.600 0.067 0.000 1.318 320 S CA 0.230 58.471 58.200 0.068 0.000 1.056 320 S CB 1.504 64.754 63.200 0.083 0.000 0.853 320 S HN 0.396 nan 8.310 nan 0.000 0.505 321 P HA -0.137 nan 4.420 nan 0.000 0.214 321 P C 0.684 178.018 177.300 0.056 0.000 1.163 321 P CA 1.175 64.300 63.100 0.042 0.000 0.889 321 P CB 0.044 31.762 31.700 0.030 0.000 0.790 322 D N -0.919 119.522 120.400 0.068 0.000 2.133 322 D HA -0.174 4.465 4.640 -0.001 0.000 0.195 322 D C 1.654 178.022 176.300 0.113 0.000 0.997 322 D CA 1.208 55.258 54.000 0.084 0.000 0.840 322 D CB -0.768 40.087 40.800 0.093 0.000 0.947 322 D HN 0.233 nan 8.370 nan 0.000 0.452 323 D N -0.107 120.380 120.400 0.146 0.000 2.097 323 D HA -0.089 4.550 4.640 -0.001 0.000 0.197 323 D C 2.321 178.680 176.300 0.099 0.000 0.984 323 D CA 0.658 54.774 54.000 0.194 0.000 0.826 323 D CB -0.279 40.680 40.800 0.265 0.000 0.973 323 D HN 0.099 nan 8.370 nan 0.000 0.460 324 V N 1.639 121.590 119.914 0.062 0.000 2.332 324 V HA -0.225 3.895 4.120 -0.001 0.000 0.248 324 V C 2.732 178.850 176.094 0.041 0.000 1.055 324 V CA 1.151 63.463 62.300 0.021 0.000 1.038 324 V CB -0.557 31.276 31.823 0.017 0.000 0.651 324 V HN 0.162 nan 8.190 nan 0.000 0.450 325 L N -0.448 120.799 121.223 0.040 0.000 2.046 325 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 325 L C 2.628 179.509 176.870 0.019 0.000 1.077 325 L CA 1.742 56.600 54.840 0.030 0.000 0.747 325 L CB -0.505 41.574 42.059 0.034 0.000 0.896 325 L HN 0.393 nan 8.230 nan 0.000 0.432 326 E N -0.316 119.906 120.200 0.037 0.000 2.031 326 E HA -0.278 4.072 4.350 -0.001 0.000 0.193 326 E C 2.074 178.634 176.600 -0.066 0.000 0.994 326 E CA 1.499 57.925 56.400 0.042 0.000 0.800 326 E CB -0.141 29.653 29.700 0.156 0.000 0.752 326 E HN 0.368 nan 8.360 nan 0.000 0.447 327 F N 1.340 121.044 119.950 -0.409 0.000 2.120 327 F HA -0.221 4.305 4.527 -0.001 0.000 0.300 327 F C 1.884 177.545 175.800 -0.232 0.000 1.095 327 F CA 1.365 58.986 58.000 -0.631 0.000 1.249 327 F CB -0.155 38.362 39.000 -0.805 0.000 0.995 327 F HN -0.025 nan 8.300 nan 0.000 0.480 328 L N -0.188 120.933 121.223 -0.169 0.000 2.093 328 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 328 L C 2.530 179.337 176.870 -0.104 0.000 1.085 328 L CA 1.283 56.031 54.840 -0.153 0.000 0.755 328 L CB -0.681 41.358 42.059 -0.034 0.000 0.904 328 L HN 0.095 nan 8.230 nan 0.000 0.435 329 K N -0.083 120.271 120.400 -0.077 0.000 2.009 329 K HA -0.177 4.143 4.320 -0.001 0.000 0.210 329 K C 1.989 178.559 176.600 -0.050 0.000 1.049 329 K CA 1.648 57.914 56.287 -0.036 0.000 0.929 329 K CB -0.155 32.339 32.500 -0.010 0.000 0.714 329 K HN 0.081 nan 8.250 nan 0.000 0.440 330 V N 0.248 120.103 119.914 -0.099 0.000 2.407 330 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 330 V C 1.971 177.976 176.094 -0.147 0.000 1.055 330 V CA 1.619 63.864 62.300 -0.091 0.000 1.049 330 V CB -0.609 31.143 31.823 -0.117 0.000 0.662 330 V HN 0.326 nan 8.190 nan 0.000 0.455 331 Y N 0.967 120.990 120.300 -0.462 0.000 2.274 331 Y HA -0.205 4.345 4.550 -0.001 0.000 0.290 331 Y C 2.547 178.342 175.900 -0.176 0.000 1.145 331 Y CA 2.011 59.847 58.100 -0.440 0.000 1.203 331 Y CB 0.029 38.122 38.460 -0.611 0.000 0.984 331 Y HN 0.316 nan 8.280 nan 0.000 0.533 332 E N 0.042 120.260 120.200 0.031 0.000 2.072 332 E HA -0.239 4.110 4.350 -0.001 0.000 0.191 332 E C 2.188 178.775 176.600 -0.023 0.000 0.985 332 E CA 1.087 57.500 56.400 0.021 0.000 0.801 332 E CB -0.117 29.599 29.700 0.028 0.000 0.750 332 E HN 0.361 nan 8.360 nan 0.000 0.452 333 K N 0.408 120.808 120.400 -0.001 0.000 2.052 333 K HA -0.228 4.091 4.320 -0.001 0.000 0.215 333 K C 1.365 177.931 176.600 -0.056 0.000 1.053 333 K CA 1.809 58.094 56.287 -0.003 0.000 0.934 333 K CB -0.215 32.331 32.500 0.078 0.000 0.717 333 K HN 0.361 nan 8.250 nan 0.000 0.450 334 H N -0.164 118.799 119.070 -0.178 0.000 2.555 334 H HA 0.156 4.712 4.556 -0.001 0.000 0.283 334 H C -0.010 175.183 175.328 -0.226 0.000 1.037 334 H CA -0.449 55.485 56.048 -0.191 0.000 1.169 334 H CB 0.444 30.078 29.762 -0.213 0.000 1.375 334 H HN 0.050 nan 8.280 nan 0.000 0.582 335 S N 0.029 115.664 115.700 -0.108 0.000 2.704 335 S HA 0.804 5.273 4.470 -0.001 0.000 0.305 335 S C -0.107 174.458 174.600 -0.058 0.000 1.107 335 S CA -0.346 57.786 58.200 -0.113 0.000 0.993 335 S CB 2.419 65.551 63.200 -0.113 0.000 1.110 335 S HN 0.541 nan 8.310 nan 0.000 0.534 336 A N 0.000 122.797 122.820 -0.038 0.000 2.254 336 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486