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 1q9d_1_A DATA FIRST_RESID 8 DATA SEQUENCE TNIVTLTRFV MEEGRKARGT GEMTQLLNSL CTAVKAISTA VRKAGIAHLY DATA SEQUENCE GIAGSTNVTG DQVKKLDVLS NDLVINVLKS SFATCVLVSE EDKNAIIVEP DATA SEQUENCE EKRGKYVVCF DPLDGSSNID CLVSIGTIFG IYRKNSTDEP SEKDALQPGR DATA SEQUENCE NLVAAGYALY GSATMLVLAM VNGVNCFMLD PAIGEFILVD RDVKIKKKGS DATA SEQUENCE IYSINEGYAK EFDPAITEYI QRKKFPPDNS APYGARYVGS MVADVHRTLV DATA SEQUENCE YGGIFMYPAN KKSPKGKLRL LYECNPMAYV MEKAGGLATT GKEAVLDIVP DATA SEQUENCE TDIHQRAPII LGSPEDVTEL LEIYQKHA 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.709 174.700 0.015 0.000 1.109 8 T CA 0.000 62.109 62.100 0.015 0.000 1.349 8 T CB 0.000 68.879 68.868 0.018 0.000 0.612 9 N N -0.353 118.358 118.700 0.019 0.000 3.501 9 N HA 0.272 5.012 4.740 -0.000 0.000 0.235 9 N C -1.496 174.029 175.510 0.026 0.000 1.442 9 N CA -0.431 52.630 53.050 0.019 0.000 0.872 9 N CB 1.903 40.401 38.487 0.019 0.000 1.414 9 N HN 0.414 nan 8.380 nan 0.000 0.485 10 I N 1.433 122.018 120.570 0.024 0.000 3.115 10 I HA -0.121 4.049 4.170 -0.000 0.000 0.315 10 I C -0.527 175.621 176.117 0.052 0.000 1.211 10 I CA 0.340 61.659 61.300 0.031 0.000 1.453 10 I CB 0.390 38.407 38.000 0.028 0.000 1.307 10 I HN 0.163 nan 8.210 nan 0.000 0.568 11 V N 5.875 125.829 119.914 0.067 0.000 2.531 11 V HA 0.422 4.542 4.120 -0.000 0.000 0.301 11 V C 0.076 176.269 176.094 0.166 0.000 1.034 11 V CA -0.531 61.840 62.300 0.118 0.000 0.865 11 V CB 1.558 33.459 31.823 0.129 0.000 0.995 11 V HN 0.859 nan 8.190 nan 0.000 0.424 12 T N 1.374 116.046 114.554 0.196 0.000 2.952 12 T HA 0.524 4.874 4.350 -0.000 0.000 0.286 12 T C 0.810 175.685 174.700 0.291 0.000 1.024 12 T CA -0.602 61.636 62.100 0.229 0.000 1.029 12 T CB 1.721 70.676 68.868 0.145 0.000 1.094 12 T HN 0.278 nan 8.240 nan 0.000 0.515 13 L N 1.702 123.065 121.223 0.234 0.000 2.013 13 L HA -0.048 4.292 4.340 -0.000 0.000 0.212 13 L C 2.646 179.543 176.870 0.044 0.000 1.073 13 L CA 2.268 57.060 54.840 -0.079 0.000 0.753 13 L CB -1.718 40.159 42.059 -0.303 0.000 0.890 13 L HN 1.007 nan 8.230 nan 0.000 0.432 14 T N -0.771 113.825 114.554 0.070 0.000 2.684 14 T HA -0.286 4.064 4.350 -0.000 0.000 0.267 14 T C 1.978 176.723 174.700 0.074 0.000 1.036 14 T CA 1.854 63.983 62.100 0.049 0.000 1.148 14 T CB -0.263 68.631 68.868 0.044 0.000 0.863 14 T HN 0.320 nan 8.240 nan 0.000 0.436 15 R N 0.089 120.658 120.500 0.115 0.000 2.080 15 R HA -0.085 4.255 4.340 -0.000 0.000 0.236 15 R C 2.187 178.577 176.300 0.150 0.000 1.137 15 R CA 1.599 57.769 56.100 0.116 0.000 0.943 15 R CB -0.668 29.711 30.300 0.132 0.000 0.846 15 R HN 0.417 nan 8.270 nan 0.000 0.431 16 F N 0.470 120.468 119.950 0.080 0.000 2.046 16 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 16 F C 1.944 177.764 175.800 0.033 0.000 1.123 16 F CA 1.890 59.951 58.000 0.102 0.000 1.199 16 F CB -0.520 38.633 39.000 0.256 0.000 0.972 16 F HN -0.139 nan 8.300 nan 0.000 0.474 17 V N 0.362 120.351 119.914 0.126 0.000 2.546 17 V HA -0.339 3.780 4.120 -0.000 0.000 0.254 17 V C 2.201 178.231 176.094 -0.107 0.000 1.076 17 V CA 2.083 64.355 62.300 -0.048 0.000 1.087 17 V CB -0.632 31.176 31.823 -0.025 0.000 0.674 17 V HN 0.510 nan 8.190 nan 0.000 0.470 18 M N -0.167 119.398 119.600 -0.059 0.000 2.216 18 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 18 M C 2.024 178.276 176.300 -0.081 0.000 1.080 18 M CA 1.644 56.911 55.300 -0.055 0.000 1.153 18 M CB -0.523 32.066 32.600 -0.018 0.000 1.356 18 M HN 0.306 nan 8.290 nan 0.000 0.432 19 E N -0.120 120.025 120.200 -0.092 0.000 2.147 19 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 19 E C 1.849 178.361 176.600 -0.146 0.000 1.005 19 E CA 1.368 57.708 56.400 -0.100 0.000 0.810 19 E CB -0.253 29.390 29.700 -0.095 0.000 0.736 19 E HN 0.538 nan 8.360 nan 0.000 0.460 20 E N 0.051 120.108 120.200 -0.238 0.000 2.031 20 E HA -0.148 4.201 4.350 -0.000 0.000 0.193 20 E C 2.307 178.839 176.600 -0.114 0.000 0.994 20 E CA 1.155 57.426 56.400 -0.215 0.000 0.800 20 E CB -0.671 28.855 29.700 -0.291 0.000 0.752 20 E HN 0.377 nan 8.360 nan 0.000 0.447 21 G N 2.252 110.995 108.800 -0.096 0.000 2.505 21 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 21 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 21 G C 1.670 176.548 174.900 -0.037 0.000 1.145 21 G CA 0.798 45.867 45.100 -0.052 0.000 0.761 21 G HN 0.089 nan 8.290 nan 0.000 0.571 22 R N 0.625 121.099 120.500 -0.042 0.000 2.082 22 R HA 0.016 4.356 4.340 -0.000 0.000 0.228 22 R C 2.568 178.852 176.300 -0.027 0.000 1.140 22 R CA 1.289 57.373 56.100 -0.028 0.000 0.920 22 R CB -1.146 29.138 30.300 -0.027 0.000 0.828 22 R HN 0.347 nan 8.270 nan 0.000 0.430 23 K N 0.496 120.874 120.400 -0.037 0.000 2.030 23 K HA -0.216 4.104 4.320 -0.000 0.000 0.222 23 K C 2.134 178.722 176.600 -0.021 0.000 1.056 23 K CA 2.201 58.469 56.287 -0.030 0.000 0.957 23 K CB -0.396 32.078 32.500 -0.044 0.000 0.727 23 K HN 0.253 nan 8.250 nan 0.000 0.452 24 A N 1.021 123.826 122.820 -0.025 0.000 1.972 24 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 24 A C 0.226 177.810 177.584 0.000 0.000 1.169 24 A CA 1.286 53.318 52.037 -0.009 0.000 0.635 24 A CB -0.441 18.554 19.000 -0.007 0.000 0.810 24 A HN 0.471 nan 8.150 nan 0.000 0.446 25 R N -1.427 119.071 120.500 -0.003 0.000 2.877 25 R HA -0.113 4.227 4.340 -0.000 0.000 0.275 25 R C 0.298 176.604 176.300 0.011 0.000 0.924 25 R CA 0.276 56.378 56.100 0.002 0.000 0.715 25 R CB -2.306 27.995 30.300 0.002 0.000 1.761 25 R HN 0.817 nan 8.270 nan 0.000 0.498 26 G N -0.536 108.273 108.800 0.016 0.000 2.949 26 G HA2 0.464 4.424 3.960 -0.000 0.000 0.285 26 G HA3 0.464 4.424 3.960 -0.000 0.000 0.285 26 G C 1.008 175.926 174.900 0.030 0.000 1.395 26 G CA -0.241 44.876 45.100 0.027 0.000 0.901 26 G HN 0.232 nan 8.290 nan 0.000 0.519 27 T N -2.917 111.659 114.554 0.037 0.000 2.869 27 T HA 0.174 4.524 4.350 -0.000 0.000 0.270 27 T C 1.987 176.714 174.700 0.045 0.000 1.082 27 T CA 1.752 63.874 62.100 0.038 0.000 1.123 27 T CB -0.285 68.607 68.868 0.039 0.000 0.856 27 T HN 2.366 nan 8.240 nan 0.000 0.499 28 G N 1.007 109.839 108.800 0.053 0.000 2.345 28 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 28 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 28 G C 0.784 175.723 174.900 0.064 0.000 1.058 28 G CA 0.433 45.557 45.100 0.041 0.000 0.632 28 G HN 0.509 nan 8.290 nan 0.000 0.508 29 E N -0.339 119.929 120.200 0.113 0.000 2.181 29 E HA -0.399 3.951 4.350 -0.000 0.000 0.225 29 E C 2.300 178.980 176.600 0.133 0.000 1.073 29 E CA 2.324 58.829 56.400 0.174 0.000 0.916 29 E CB -0.252 29.620 29.700 0.286 0.000 0.793 29 E HN 0.613 nan 8.360 nan 0.000 0.472 30 M N 0.485 120.164 119.600 0.132 0.000 2.082 30 M HA -0.179 4.301 4.480 -0.000 0.000 0.258 30 M C 2.251 178.472 176.300 -0.131 0.000 1.069 30 M CA 1.985 57.189 55.300 -0.160 0.000 1.102 30 M CB -0.445 32.048 32.600 -0.178 0.000 1.336 30 M HN -0.018 nan 8.290 nan 0.000 0.404 31 T N -0.208 114.305 114.554 -0.067 0.000 2.720 31 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 31 T C 1.666 176.320 174.700 -0.077 0.000 1.037 31 T CA 1.903 63.959 62.100 -0.073 0.000 1.144 31 T CB -0.299 68.540 68.868 -0.049 0.000 0.864 31 T HN 0.543 nan 8.240 nan 0.000 0.444 32 Q N 0.319 120.088 119.800 -0.052 0.000 2.079 32 Q HA 0.001 4.341 4.340 -0.000 0.000 0.200 32 Q C 2.194 178.145 176.000 -0.082 0.000 0.974 32 Q CA 1.083 56.851 55.803 -0.058 0.000 0.840 32 Q CB -0.596 28.123 28.738 -0.032 0.000 0.898 32 Q HN 0.353 nan 8.270 nan 0.000 0.430 33 L N 0.090 121.261 121.223 -0.087 0.000 2.012 33 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 33 L C 2.043 178.794 176.870 -0.198 0.000 1.073 33 L CA 1.780 56.541 54.840 -0.130 0.000 0.748 33 L CB -0.764 41.191 42.059 -0.174 0.000 0.891 33 L HN 0.445 nan 8.230 nan 0.000 0.431 34 L N -0.541 120.555 121.223 -0.211 0.000 2.141 34 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 34 L C 2.151 178.888 176.870 -0.222 0.000 1.094 34 L CA 1.418 56.109 54.840 -0.248 0.000 0.763 34 L CB -0.560 41.373 42.059 -0.210 0.000 0.908 34 L HN 0.446 nan 8.230 nan 0.000 0.437 35 N N -0.737 117.869 118.700 -0.155 0.000 2.142 35 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 35 N C 1.944 177.382 175.510 -0.119 0.000 1.023 35 N CA 1.226 54.206 53.050 -0.117 0.000 0.852 35 N CB 0.043 38.480 38.487 -0.083 0.000 0.998 35 N HN 0.170 nan 8.380 nan 0.000 0.424 36 S N 1.191 116.812 115.700 -0.132 0.000 2.359 36 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 36 S C 1.888 176.390 174.600 -0.164 0.000 1.035 36 S CA 0.746 58.869 58.200 -0.128 0.000 1.018 36 S CB -0.392 62.735 63.200 -0.121 0.000 0.876 36 S HN 0.199 nan 8.310 nan 0.000 0.448 37 L N 1.704 122.782 121.223 -0.241 0.000 1.971 37 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 37 L C 2.465 179.191 176.870 -0.240 0.000 1.072 37 L CA 1.751 56.392 54.840 -0.331 0.000 0.758 37 L CB -1.037 40.702 42.059 -0.533 0.000 0.889 37 L HN 0.368 nan 8.230 nan 0.000 0.433 38 C N -1.269 117.900 119.300 -0.219 0.000 2.393 38 C HA -0.237 4.223 4.460 -0.000 0.000 0.276 38 C C 2.634 177.671 174.990 0.078 0.000 1.215 38 C CA 1.551 60.524 59.018 -0.074 0.000 1.743 38 C CB -1.523 26.192 27.740 -0.043 0.000 2.044 38 C HN 0.636 nan 8.230 nan 0.000 0.464 39 T N 0.859 115.417 114.554 0.006 0.000 2.778 39 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 39 T C 1.946 176.643 174.700 -0.004 0.000 1.050 39 T CA 1.778 63.880 62.100 0.004 0.000 1.137 39 T CB -0.336 68.512 68.868 -0.034 0.000 0.860 39 T HN 0.706 nan 8.240 nan 0.000 0.468 40 A N 0.620 123.418 122.820 -0.037 0.000 1.874 40 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 40 A C 2.536 180.127 177.584 0.012 0.000 1.189 40 A CA 0.858 52.867 52.037 -0.046 0.000 0.615 40 A CB -0.796 18.136 19.000 -0.113 0.000 0.830 40 A HN 0.340 nan 8.150 nan 0.000 0.443 41 V N 0.474 120.428 119.914 0.066 0.000 2.469 41 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 41 V C 2.419 178.661 176.094 0.246 0.000 1.064 41 V CA 2.322 64.752 62.300 0.217 0.000 1.066 41 V CB -0.667 31.295 31.823 0.233 0.000 0.667 41 V HN 0.522 nan 8.190 nan 0.000 0.461 42 K N -0.068 120.443 120.400 0.185 0.000 2.062 42 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 42 K C 2.337 178.935 176.600 -0.003 0.000 1.051 42 K CA 1.312 57.643 56.287 0.074 0.000 0.941 42 K CB -0.332 32.176 32.500 0.012 0.000 0.719 42 K HN 0.472 nan 8.250 nan 0.000 0.440 43 A N 1.492 124.303 122.820 -0.014 0.000 1.898 43 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 43 A C 2.100 179.633 177.584 -0.086 0.000 1.181 43 A CA 1.208 53.217 52.037 -0.047 0.000 0.620 43 A CB -0.550 18.425 19.000 -0.041 0.000 0.819 43 A HN 0.155 nan 8.150 nan 0.000 0.442 44 I N -0.875 119.633 120.570 -0.103 0.000 2.179 44 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 44 I C 2.860 178.732 176.117 -0.407 0.000 1.088 44 I CA 1.528 62.695 61.300 -0.221 0.000 1.357 44 I CB -0.311 37.575 38.000 -0.191 0.000 1.051 44 I HN 0.394 nan 8.210 nan 0.000 0.409 45 S N 0.098 115.564 115.700 -0.391 0.000 2.353 45 S HA -0.233 4.237 4.470 -0.000 0.000 0.222 45 S C 2.091 176.579 174.600 -0.187 0.000 1.035 45 S CA 2.419 60.410 58.200 -0.348 0.000 1.025 45 S CB -0.355 62.850 63.200 0.009 0.000 0.902 45 S HN 0.431 nan 8.310 nan 0.000 0.440 46 T N 1.840 116.323 114.554 -0.118 0.000 2.759 46 T HA -0.049 4.301 4.350 -0.000 0.000 0.269 46 T C 1.975 176.623 174.700 -0.087 0.000 1.042 46 T CA 1.375 63.425 62.100 -0.083 0.000 1.140 46 T CB -0.610 68.219 68.868 -0.065 0.000 0.864 46 T HN 0.523 nan 8.240 nan 0.000 0.455 47 A N 0.712 123.466 122.820 -0.110 0.000 1.930 47 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 47 A C 2.569 180.094 177.584 -0.098 0.000 1.175 47 A CA 1.106 53.089 52.037 -0.090 0.000 0.627 47 A CB -0.871 18.075 19.000 -0.091 0.000 0.815 47 A HN 0.356 nan 8.150 nan 0.000 0.443 48 V N -0.013 119.801 119.914 -0.166 0.000 2.295 48 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 48 V C 2.452 178.504 176.094 -0.070 0.000 1.049 48 V CA 2.200 64.415 62.300 -0.141 0.000 1.024 48 V CB -0.764 30.906 31.823 -0.255 0.000 0.648 48 V HN 0.446 nan 8.190 nan 0.000 0.447 49 R N 0.213 120.673 120.500 -0.067 0.000 2.357 49 R HA 0.037 4.376 4.340 -0.000 0.000 0.202 49 R C 0.717 177.000 176.300 -0.029 0.000 1.047 49 R CA 0.070 56.150 56.100 -0.034 0.000 1.034 49 R CB -0.507 29.776 30.300 -0.029 0.000 0.875 49 R HN 0.298 nan 8.270 nan 0.000 0.473 50 K N -1.360 119.021 120.400 -0.031 0.000 3.117 50 K HA -0.187 4.133 4.320 -0.000 0.000 0.269 50 K C -0.467 176.128 176.600 -0.009 0.000 1.098 50 K CA 0.942 57.220 56.287 -0.014 0.000 0.785 50 K CB -2.553 29.944 32.500 -0.006 0.000 1.242 50 K HN 0.370 nan 8.250 nan 0.000 0.491 51 A N 0.036 122.846 122.820 -0.018 0.000 2.511 51 A HA 0.455 4.775 4.320 -0.000 0.000 0.242 51 A C 1.562 179.148 177.584 0.002 0.000 1.069 51 A CA 1.048 53.077 52.037 -0.014 0.000 0.763 51 A CB 0.112 19.097 19.000 -0.025 0.000 1.001 51 A HN 1.279 nan 8.150 nan 0.000 0.498 52 G N 1.546 110.353 108.800 0.012 0.000 2.160 52 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.251 52 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.251 52 G C 0.687 175.639 174.900 0.086 0.000 1.008 52 G CA 0.495 45.618 45.100 0.037 0.000 0.724 52 G HN 1.252 nan 8.290 nan 0.000 0.514 53 I N -0.097 120.515 120.570 0.070 0.000 2.676 53 I HA 0.164 4.334 4.170 -0.000 0.000 0.259 53 I C 2.659 178.876 176.117 0.168 0.000 1.194 53 I CA 1.640 63.010 61.300 0.116 0.000 1.473 53 I CB -0.106 37.933 38.000 0.065 0.000 1.096 53 I HN 0.348 nan 8.210 nan 0.000 0.443 54 A N -0.279 122.606 122.820 0.108 0.000 2.024 54 A HA -0.296 4.023 4.320 -0.000 0.000 0.220 54 A C 2.247 179.936 177.584 0.173 0.000 1.164 54 A CA 1.625 53.731 52.037 0.117 0.000 0.643 54 A CB -1.073 17.968 19.000 0.069 0.000 0.806 54 A HN 0.639 nan 8.150 nan 0.000 0.451 55 H N -0.576 118.541 119.070 0.078 0.000 2.495 55 H HA 0.084 4.640 4.556 -0.000 0.000 0.287 55 H C 1.669 177.035 175.328 0.063 0.000 1.033 55 H CA 1.134 57.217 56.048 0.058 0.000 1.307 55 H CB 0.088 29.869 29.762 0.032 0.000 1.401 55 H HN 0.444 nan 8.280 nan 0.000 0.555 56 L N -0.288 121.002 121.223 0.111 0.000 2.240 56 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 56 L C 1.144 177.951 176.870 -0.106 0.000 1.106 56 L CA 0.549 55.391 54.840 0.003 0.000 0.793 56 L CB -0.145 41.956 42.059 0.069 0.000 0.927 56 L HN 0.239 nan 8.230 nan 0.000 0.446 57 Y N 0.005 120.275 120.300 -0.049 0.000 2.470 57 Y HA 0.254 4.804 4.550 -0.000 0.000 0.284 57 Y C 1.533 177.398 175.900 -0.058 0.000 1.188 57 Y CA 0.168 58.242 58.100 -0.043 0.000 1.269 57 Y CB 0.024 38.472 38.460 -0.021 0.000 1.094 57 Y HN 0.211 nan 8.280 nan 0.000 0.518 58 G N 0.659 109.445 108.800 -0.023 0.000 2.149 58 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.235 58 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.235 58 G C 1.114 176.004 174.900 -0.018 0.000 1.018 58 G CA 0.458 45.523 45.100 -0.059 0.000 0.728 58 G HN 0.563 nan 8.290 nan 0.000 0.508 59 I N -0.388 120.189 120.570 0.012 0.000 2.454 59 I HA 0.111 4.281 4.170 -0.000 0.000 0.254 59 I C 2.240 178.377 176.117 0.033 0.000 1.156 59 I CA 1.995 63.319 61.300 0.038 0.000 1.433 59 I CB 0.042 38.084 38.000 0.069 0.000 1.082 59 I HN 0.447 nan 8.210 nan 0.000 0.432 60 A N 0.547 123.380 122.820 0.020 0.000 2.507 60 A HA 0.538 4.858 4.320 -0.000 0.000 0.270 60 A C 0.898 178.479 177.584 -0.005 0.000 1.318 60 A CA 0.336 52.395 52.037 0.037 0.000 0.924 60 A CB -0.751 18.320 19.000 0.119 0.000 1.061 60 A HN 0.631 nan 8.150 nan 0.000 0.516 61 G N -0.592 108.192 108.800 -0.027 0.000 2.725 61 G HA2 0.089 4.049 3.960 -0.000 0.000 0.220 61 G HA3 0.089 4.049 3.960 -0.000 0.000 0.220 61 G C 0.227 175.085 174.900 -0.069 0.000 1.357 61 G CA 0.236 45.316 45.100 -0.033 0.000 0.866 61 G HN 1.727 nan 8.290 nan 0.000 0.548 62 S N -3.260 112.405 115.700 -0.058 0.000 2.883 62 S HA 0.393 4.863 4.470 -0.000 0.000 0.227 62 S C 0.973 175.545 174.600 -0.046 0.000 0.779 62 S CA 0.964 59.121 58.200 -0.071 0.000 1.232 62 S CB -0.664 62.479 63.200 -0.096 0.000 1.314 62 S HN 2.802 nan 8.310 nan 0.000 0.554 63 T N 1.308 115.844 114.554 -0.031 0.000 3.830 63 T HA -0.367 3.983 4.350 -0.000 0.000 0.351 63 T C 0.204 174.890 174.700 -0.024 0.000 0.758 63 T CA 1.335 63.422 62.100 -0.022 0.000 1.857 63 T CB -2.964 65.894 68.868 -0.016 0.000 1.864 63 T HN 1.660 nan 8.240 nan 0.000 0.772 64 N N -1.011 117.671 118.700 -0.030 0.000 2.667 64 N HA -0.216 4.524 4.740 -0.000 0.000 0.263 64 N C -0.246 175.245 175.510 -0.032 0.000 1.038 64 N CA 0.607 53.638 53.050 -0.031 0.000 0.749 64 N CB -1.117 37.357 38.487 -0.023 0.000 0.892 64 N HN 1.361 nan 8.380 nan 0.000 0.546 65 V N 1.136 121.027 119.914 -0.039 0.000 4.076 65 V HA 0.246 4.366 4.120 -0.000 0.000 0.361 65 V C -0.436 175.631 176.094 -0.045 0.000 1.140 65 V CA 0.469 62.747 62.300 -0.036 0.000 1.735 65 V CB 0.875 32.682 31.823 -0.026 0.000 0.688 65 V HN 0.475 nan 8.190 nan 0.000 0.487 66 T N 3.131 117.650 114.554 -0.058 0.000 3.631 66 T HA 0.454 4.804 4.350 -0.000 0.000 0.256 66 T C 0.543 175.197 174.700 -0.076 0.000 1.187 66 T CA 0.484 62.542 62.100 -0.070 0.000 1.667 66 T CB -0.412 68.397 68.868 -0.098 0.000 0.804 66 T HN 1.245 nan 8.240 nan 0.000 0.639 67 G N 1.346 110.112 108.800 -0.057 0.000 2.484 67 G HA2 0.206 4.165 3.960 -0.000 0.000 0.235 67 G HA3 0.206 4.165 3.960 -0.000 0.000 0.235 67 G C 0.045 174.908 174.900 -0.061 0.000 1.282 67 G CA -0.416 44.652 45.100 -0.054 0.000 0.857 67 G HN 0.639 nan 8.290 nan 0.000 0.571 68 D N 1.554 121.915 120.400 -0.066 0.000 2.540 68 D HA 0.039 4.678 4.640 -0.000 0.000 0.237 68 D C 0.614 176.889 176.300 -0.041 0.000 1.181 68 D CA 0.516 54.476 54.000 -0.067 0.000 1.119 68 D CB 0.667 41.427 40.800 -0.066 0.000 1.119 68 D HN 0.242 nan 8.370 nan 0.000 0.498 69 Q N 0.819 120.596 119.800 -0.037 0.000 2.155 69 Q HA 0.136 4.476 4.340 -0.000 0.000 0.273 69 Q C -0.174 175.816 176.000 -0.018 0.000 0.857 69 Q CA -0.365 55.424 55.803 -0.023 0.000 1.116 69 Q CB 1.437 30.163 28.738 -0.020 0.000 1.209 69 Q HN 0.212 nan 8.270 nan 0.000 0.460 70 V N 1.495 121.397 119.914 -0.020 0.000 2.583 70 V HA 0.131 4.251 4.120 -0.000 0.000 0.287 70 V C 0.401 176.494 176.094 -0.002 0.000 1.051 70 V CA -0.250 62.044 62.300 -0.010 0.000 1.010 70 V CB 1.083 32.899 31.823 -0.011 0.000 0.988 70 V HN 0.209 nan 8.190 nan 0.000 0.478 71 K N 6.137 126.538 120.400 0.003 0.000 2.472 71 K HA 0.077 4.397 4.320 -0.000 0.000 0.280 71 K C 0.003 176.607 176.600 0.007 0.000 1.028 71 K CA 0.110 56.400 56.287 0.005 0.000 1.045 71 K CB 0.251 32.755 32.500 0.006 0.000 0.902 71 K HN 0.626 nan 8.250 nan 0.000 0.478 72 K N 4.201 124.605 120.400 0.008 0.000 2.270 72 K HA -0.017 4.303 4.320 -0.000 0.000 0.276 72 K C 1.202 177.808 176.600 0.011 0.000 1.023 72 K CA -0.485 55.809 56.287 0.011 0.000 0.955 72 K CB 0.771 33.279 32.500 0.012 0.000 0.975 72 K HN 0.475 nan 8.250 nan 0.000 0.471 73 L N 3.990 125.219 121.223 0.010 0.000 2.054 73 L HA -0.337 4.003 4.340 -0.000 0.000 0.220 73 L C 2.029 178.905 176.870 0.009 0.000 1.081 73 L CA 2.197 57.038 54.840 0.002 0.000 0.780 73 L CB -0.618 41.441 42.059 0.000 0.000 0.893 73 L HN 0.880 nan 8.230 nan 0.000 0.438 74 D N -1.417 118.994 120.400 0.019 0.000 2.104 74 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 74 D C 1.962 178.279 176.300 0.028 0.000 0.994 74 D CA 2.024 56.041 54.000 0.028 0.000 0.830 74 D CB -0.851 39.965 40.800 0.026 0.000 0.959 74 D HN 0.342 nan 8.370 nan 0.000 0.452 75 V N 0.958 120.885 119.914 0.021 0.000 2.427 75 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 75 V C 2.643 178.751 176.094 0.023 0.000 1.051 75 V CA 1.179 63.492 62.300 0.022 0.000 1.048 75 V CB -0.672 31.160 31.823 0.016 0.000 0.666 75 V HN 0.144 nan 8.190 nan 0.000 0.456 76 L N 0.455 121.686 121.223 0.013 0.000 2.083 76 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 76 L C 2.431 179.303 176.870 0.004 0.000 1.083 76 L CA 2.096 56.938 54.840 0.004 0.000 0.752 76 L CB -0.836 41.220 42.059 -0.006 0.000 0.899 76 L HN 0.272 nan 8.230 nan 0.000 0.433 77 S N -0.042 115.665 115.700 0.011 0.000 2.368 77 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 77 S C 1.818 176.443 174.600 0.042 0.000 1.030 77 S CA 1.455 59.666 58.200 0.019 0.000 0.999 77 S CB -0.612 62.615 63.200 0.044 0.000 0.844 77 S HN 0.600 nan 8.310 nan 0.000 0.459 78 N N 1.543 120.291 118.700 0.079 0.000 2.084 78 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 78 N C 1.140 176.701 175.510 0.085 0.000 1.030 78 N CA 1.527 54.662 53.050 0.142 0.000 0.849 78 N CB -0.375 38.190 38.487 0.130 0.000 1.012 78 N HN 0.177 nan 8.380 nan 0.000 0.423 79 D N 0.093 120.522 120.400 0.047 0.000 2.123 79 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 79 D C 2.037 178.335 176.300 -0.003 0.000 0.992 79 D CA 0.716 54.732 54.000 0.026 0.000 0.833 79 D CB -0.380 40.430 40.800 0.017 0.000 0.954 79 D HN 0.311 nan 8.370 nan 0.000 0.455 80 L N 0.218 121.428 121.223 -0.021 0.000 2.017 80 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 80 L C 2.544 179.357 176.870 -0.096 0.000 1.073 80 L CA 0.728 55.539 54.840 -0.049 0.000 0.745 80 L CB -0.364 41.666 42.059 -0.049 0.000 0.894 80 L HN -0.036 nan 8.230 nan 0.000 0.432 81 V N 0.065 119.887 119.914 -0.153 0.000 2.295 81 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 81 V C 2.302 178.219 176.094 -0.295 0.000 1.049 81 V CA 1.815 63.909 62.300 -0.343 0.000 1.024 81 V CB -0.412 30.976 31.823 -0.726 0.000 0.648 81 V HN 0.303 nan 8.190 nan 0.000 0.447 82 I N 0.598 121.097 120.570 -0.120 0.000 2.099 82 I HA -0.270 3.900 4.170 -0.000 0.000 0.239 82 I C 2.484 178.597 176.117 -0.006 0.000 1.066 82 I CA 1.929 63.237 61.300 0.013 0.000 1.324 82 I CB -0.675 37.389 38.000 0.106 0.000 1.037 82 I HN 0.382 nan 8.210 nan 0.000 0.401 83 N N 0.619 119.315 118.700 -0.007 0.000 2.120 83 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 83 N C 1.936 177.439 175.510 -0.013 0.000 1.024 83 N CA 1.368 54.419 53.050 0.002 0.000 0.852 83 N CB -0.307 38.181 38.487 0.002 0.000 1.003 83 N HN 0.214 nan 8.380 nan 0.000 0.424 84 V N 2.142 122.026 119.914 -0.051 0.000 2.358 84 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 84 V C 2.479 178.535 176.094 -0.063 0.000 1.047 84 V CA 1.100 63.361 62.300 -0.064 0.000 1.035 84 V CB -0.462 31.304 31.823 -0.095 0.000 0.658 84 V HN 0.228 nan 8.190 nan 0.000 0.452 85 L N -0.520 120.649 121.223 -0.090 0.000 2.093 85 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 85 L C 2.464 179.348 176.870 0.025 0.000 1.085 85 L CA 1.463 56.264 54.840 -0.065 0.000 0.755 85 L CB -0.561 41.437 42.059 -0.102 0.000 0.904 85 L HN 0.270 nan 8.230 nan 0.000 0.435 86 K N -0.048 120.378 120.400 0.043 0.000 2.504 86 K HA -0.071 4.249 4.320 -0.000 0.000 0.195 86 K C 1.820 178.526 176.600 0.177 0.000 1.036 86 K CA 1.172 57.516 56.287 0.094 0.000 0.984 86 K CB 0.111 32.654 32.500 0.072 0.000 0.788 86 K HN 0.345 nan 8.250 nan 0.000 0.488 87 S N -1.017 114.764 115.700 0.135 0.000 2.540 87 S HA -0.014 4.456 4.470 -0.000 0.000 0.218 87 S C 1.576 176.202 174.600 0.043 0.000 0.977 87 S CA 0.205 58.493 58.200 0.146 0.000 0.918 87 S CB 0.455 63.670 63.200 0.024 0.000 0.806 87 S HN 0.187 nan 8.310 nan 0.000 0.496 88 S N 1.223 116.982 115.700 0.099 0.000 2.470 88 S HA 0.202 4.672 4.470 -0.000 0.000 0.225 88 S C 0.839 175.551 174.600 0.187 0.000 1.006 88 S CA -0.014 58.209 58.200 0.038 0.000 0.934 88 S CB -1.268 61.945 63.200 0.023 0.000 0.778 88 S HN 0.617 nan 8.310 nan 0.000 0.517 89 F N -0.300 119.656 119.950 0.010 0.000 3.006 89 F HA -0.303 4.224 4.527 -0.000 0.000 0.289 89 F C 1.280 177.106 175.800 0.044 0.000 0.772 89 F CA 0.077 58.090 58.000 0.021 0.000 1.162 89 F CB -1.485 37.523 39.000 0.013 0.000 1.382 89 F HN 0.481 nan 8.300 nan 0.000 0.406 90 A N -0.103 122.860 122.820 0.238 0.000 2.470 90 A HA 0.415 4.735 4.320 -0.000 0.000 0.251 90 A C 0.740 178.475 177.584 0.251 0.000 1.245 90 A CA 0.846 53.027 52.037 0.239 0.000 0.932 90 A CB 0.129 19.272 19.000 0.239 0.000 1.037 90 A HN 0.305 nan 8.150 nan 0.000 0.522 91 T N -4.313 110.342 114.554 0.169 0.000 2.906 91 T HA 0.446 4.796 4.350 -0.000 0.000 0.295 91 T C 0.509 175.261 174.700 0.088 0.000 1.061 91 T CA -0.002 62.189 62.100 0.152 0.000 1.000 91 T CB 1.340 70.294 68.868 0.144 0.000 1.103 91 T HN 0.637 nan 8.240 nan 0.000 0.486 92 C N 0.624 119.972 119.300 0.080 0.000 3.095 92 C HA 0.659 5.119 4.460 -0.000 0.000 0.472 92 C C 0.069 175.091 174.990 0.053 0.000 1.348 92 C CA -0.310 58.734 59.018 0.043 0.000 2.206 92 C CB -0.625 27.126 27.740 0.018 0.000 3.088 92 C HN 0.694 nan 8.230 nan 0.000 0.599 93 V N 2.249 122.211 119.914 0.080 0.000 2.588 93 V HA 0.605 4.725 4.120 -0.000 0.000 0.304 93 V C -0.839 175.329 176.094 0.123 0.000 1.042 93 V CA -0.210 62.138 62.300 0.081 0.000 0.877 93 V CB 1.810 33.670 31.823 0.061 0.000 0.996 93 V HN 0.399 nan 8.190 nan 0.000 0.425 94 L N 4.711 126.007 121.223 0.121 0.000 2.409 94 L HA 0.721 5.061 4.340 -0.000 0.000 0.272 94 L C -1.021 175.889 176.870 0.066 0.000 0.980 94 L CA -0.754 54.191 54.840 0.175 0.000 0.826 94 L CB 2.296 44.512 42.059 0.261 0.000 1.268 94 L HN 0.370 nan 8.230 nan 0.000 0.407 95 V N 1.642 121.551 119.914 -0.008 0.000 2.495 95 V HA 0.621 4.741 4.120 -0.000 0.000 0.298 95 V C -0.231 175.561 176.094 -0.502 0.000 1.031 95 V CA -0.403 61.823 62.300 -0.123 0.000 0.871 95 V CB 1.907 33.728 31.823 -0.003 0.000 0.988 95 V HN 0.793 nan 8.190 nan 0.000 0.432 96 S N 1.885 117.252 115.700 -0.555 0.000 2.549 96 S HA 0.367 4.836 4.470 -0.000 0.000 0.280 96 S C 0.680 174.895 174.600 -0.641 0.000 1.109 96 S CA -0.463 57.148 58.200 -0.982 0.000 0.905 96 S CB 2.071 64.687 63.200 -0.974 0.000 1.081 96 S HN 0.909 nan 8.310 nan 0.000 0.477 97 E N 1.458 121.049 120.200 -1.015 0.000 2.204 97 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 97 E C 0.609 176.997 176.600 -0.353 0.000 0.990 97 E CA 1.215 57.151 56.400 -0.773 0.000 0.821 97 E CB 0.081 29.397 29.700 -0.640 0.000 0.750 97 E HN 0.642 nan 8.360 nan 0.000 0.477 98 E N 0.909 120.953 120.200 -0.261 0.000 2.502 98 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 98 E C -0.396 176.147 176.600 -0.095 0.000 1.062 98 E CA 0.459 56.780 56.400 -0.132 0.000 0.867 98 E CB 0.127 29.793 29.700 -0.056 0.000 0.888 98 E HN 0.286 nan 8.360 nan 0.000 0.510 99 D N 0.598 120.944 120.400 -0.090 0.000 2.629 99 D HA 0.077 4.717 4.640 -0.000 0.000 0.250 99 D C 0.790 177.154 176.300 0.107 0.000 1.126 99 D CA -0.352 53.646 54.000 -0.004 0.000 0.852 99 D CB 2.385 43.187 40.800 0.003 0.000 1.335 99 D HN -0.141 nan 8.370 nan 0.000 0.518 100 K N 1.937 122.392 120.400 0.091 0.000 2.063 100 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 100 K C -0.055 176.674 176.600 0.216 0.000 1.048 100 K CA 1.142 57.535 56.287 0.176 0.000 0.928 100 K CB 0.218 32.767 32.500 0.081 0.000 0.713 100 K HN 0.322 nan 8.250 nan 0.000 0.442 101 N N -0.806 117.960 118.700 0.109 0.000 2.362 101 N HA 0.348 5.088 4.740 -0.000 0.000 0.299 101 N C -1.499 174.028 175.510 0.028 0.000 1.170 101 N CA -0.589 52.492 53.050 0.052 0.000 0.825 101 N CB 1.778 40.284 38.487 0.032 0.000 1.299 101 N HN 0.191 nan 8.380 nan 0.000 0.502 102 A N 0.907 123.724 122.820 -0.005 0.000 2.498 102 A HA 0.229 4.549 4.320 -0.000 0.000 0.239 102 A C -0.017 177.576 177.584 0.016 0.000 1.068 102 A CA 0.013 52.047 52.037 -0.005 0.000 0.766 102 A CB -0.348 18.644 19.000 -0.013 0.000 1.003 102 A HN 0.622 nan 8.150 nan 0.000 0.497 103 I N 3.070 123.658 120.570 0.030 0.000 2.371 103 I HA 0.136 4.306 4.170 -0.000 0.000 0.290 103 I C -0.332 175.811 176.117 0.043 0.000 1.028 103 I CA -0.323 61.004 61.300 0.044 0.000 1.345 103 I CB 0.797 38.840 38.000 0.071 0.000 1.407 103 I HN 0.385 nan 8.210 nan 0.000 0.501 104 I N 7.412 128.000 120.570 0.031 0.000 2.315 104 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 104 I C 0.312 176.442 176.117 0.021 0.000 1.006 104 I CA -0.571 60.743 61.300 0.023 0.000 1.265 104 I CB 1.160 39.166 38.000 0.011 0.000 1.387 104 I HN 0.150 nan 8.210 nan 0.000 0.475 105 V N 6.391 126.318 119.914 0.021 0.000 2.686 105 V HA 0.042 4.162 4.120 -0.000 0.000 0.295 105 V C 0.571 176.655 176.094 -0.018 0.000 1.055 105 V CA -0.650 61.657 62.300 0.010 0.000 1.050 105 V CB 0.560 32.393 31.823 0.017 0.000 0.984 105 V HN 0.659 nan 8.190 nan 0.000 0.482 106 E N 6.032 126.214 120.200 -0.030 0.000 2.481 106 E HA 0.038 4.388 4.350 -0.000 0.000 0.263 106 E C -1.736 174.815 176.600 -0.082 0.000 0.992 106 E CA -0.924 55.446 56.400 -0.050 0.000 0.938 106 E CB -0.018 29.650 29.700 -0.054 0.000 0.933 106 E HN 0.400 nan 8.360 nan 0.000 0.453 107 P HA -0.231 nan 4.420 nan 0.000 0.215 107 P C 0.913 178.132 177.300 -0.136 0.000 1.157 107 P CA 1.287 64.335 63.100 -0.085 0.000 0.868 107 P CB 0.092 31.756 31.700 -0.061 0.000 0.788 108 E N 0.540 120.649 120.200 -0.150 0.000 2.455 108 E HA -0.188 4.162 4.350 -0.000 0.000 0.202 108 E C 0.884 177.219 176.600 -0.443 0.000 1.045 108 E CA 1.278 57.551 56.400 -0.212 0.000 0.872 108 E CB -0.534 29.076 29.700 -0.150 0.000 0.792 108 E HN 0.341 nan 8.360 nan 0.000 0.542 109 K N 0.145 120.259 120.400 -0.477 0.000 2.517 109 K HA 0.220 4.540 4.320 -0.000 0.000 0.210 109 K C 0.208 176.564 176.600 -0.406 0.000 1.166 109 K CA -0.388 55.390 56.287 -0.849 0.000 1.030 109 K CB 1.047 33.115 32.500 -0.721 0.000 0.974 109 K HN -0.088 nan 8.250 nan 0.000 0.585 110 R N 0.953 121.326 120.500 -0.211 0.000 2.756 110 R HA 0.160 4.500 4.340 -0.000 0.000 0.264 110 R C 0.575 176.850 176.300 -0.041 0.000 1.026 110 R CA 0.410 56.460 56.100 -0.084 0.000 1.121 110 R CB 0.426 30.689 30.300 -0.062 0.000 0.999 110 R HN 0.126 nan 8.270 nan 0.000 0.449 111 G N -0.006 108.804 108.800 0.016 0.000 3.015 111 G HA2 0.276 4.236 3.960 -0.000 0.000 0.281 111 G HA3 0.276 4.236 3.960 -0.000 0.000 0.281 111 G C -0.629 174.261 174.900 -0.016 0.000 1.386 111 G CA -0.815 44.307 45.100 0.037 0.000 0.959 111 G HN 0.612 nan 8.290 nan 0.000 0.522 112 K N -0.841 119.490 120.400 -0.115 0.000 2.520 112 K HA 0.311 4.631 4.320 -0.000 0.000 0.205 112 K C -1.002 175.341 176.600 -0.427 0.000 1.035 112 K CA -0.101 56.025 56.287 -0.268 0.000 1.188 112 K CB -0.122 32.163 32.500 -0.358 0.000 0.894 112 K HN 0.307 nan 8.250 nan 0.000 0.497 113 Y N -0.241 120.088 120.300 0.048 0.000 2.524 113 Y HA 0.446 4.996 4.550 -0.000 0.000 0.344 113 Y C -0.366 175.584 175.900 0.083 0.000 1.012 113 Y CA -1.287 56.852 58.100 0.065 0.000 1.068 113 Y CB 2.200 40.690 38.460 0.049 0.000 1.249 113 Y HN -0.263 nan 8.280 nan 0.000 0.468 114 V N 3.093 123.201 119.914 0.322 0.000 2.540 114 V HA 0.626 4.746 4.120 -0.000 0.000 0.302 114 V C -0.976 175.288 176.094 0.283 0.000 1.035 114 V CA -0.864 61.592 62.300 0.259 0.000 0.873 114 V CB 1.738 33.709 31.823 0.246 0.000 0.992 114 V HN 0.512 nan 8.190 nan 0.000 0.428 115 V N 3.254 123.322 119.914 0.256 0.000 2.588 115 V HA 0.446 4.566 4.120 -0.000 0.000 0.304 115 V C -0.440 175.850 176.094 0.326 0.000 1.042 115 V CA -0.502 61.967 62.300 0.281 0.000 0.877 115 V CB 1.876 33.854 31.823 0.258 0.000 0.996 115 V HN 0.961 nan 8.190 nan 0.000 0.425 116 C N 6.224 125.715 119.300 0.319 0.000 2.298 116 C HA 0.879 5.339 4.460 -0.000 0.000 0.323 116 C C -0.255 174.938 174.990 0.338 0.000 1.284 116 C CA -0.829 58.345 59.018 0.259 0.000 1.577 116 C CB -0.488 27.430 27.740 0.298 0.000 2.249 116 C HN 0.845 nan 8.230 nan 0.000 0.497 117 F N 0.339 120.385 119.950 0.160 0.000 2.662 117 F HA 0.693 5.220 4.527 -0.000 0.000 0.312 117 F C -0.990 174.781 175.800 -0.047 0.000 1.113 117 F CA -0.979 57.101 58.000 0.132 0.000 0.951 117 F CB 1.188 40.266 39.000 0.130 0.000 1.344 117 F HN 0.294 nan 8.300 nan 0.000 0.462 118 D N 3.211 123.770 120.400 0.265 0.000 2.454 118 D HA 0.329 4.969 4.640 -0.000 0.000 0.247 118 D C -1.877 174.598 176.300 0.291 0.000 1.129 118 D CA -2.400 51.664 54.000 0.107 0.000 0.877 118 D CB 2.123 43.018 40.800 0.158 0.000 1.082 118 D HN 0.299 nan 8.370 nan 0.000 0.537 119 P HA -0.096 nan 4.420 nan 0.000 0.216 119 P C 0.320 177.746 177.300 0.210 0.000 1.150 119 P CA 0.434 63.709 63.100 0.291 0.000 0.837 119 P CB 0.921 32.786 31.700 0.275 0.000 0.786 120 L N -0.030 121.291 121.223 0.162 0.000 2.504 120 L HA 0.428 4.767 4.340 -0.000 0.000 0.265 120 L C -1.320 175.620 176.870 0.117 0.000 0.975 120 L CA -0.879 54.053 54.840 0.153 0.000 0.864 120 L CB 1.587 43.713 42.059 0.113 0.000 1.212 120 L HN -0.274 nan 8.230 nan 0.000 0.416 121 D N 3.185 123.656 120.400 0.118 0.000 2.168 121 D HA 0.683 5.323 4.640 -0.000 0.000 0.246 121 D C 0.729 177.065 176.300 0.059 0.000 1.050 121 D CA 0.707 54.755 54.000 0.080 0.000 0.857 121 D CB 1.496 42.333 40.800 0.061 0.000 1.169 121 D HN 0.830 nan 8.370 nan 0.000 0.453 122 G N 2.078 110.908 108.800 0.050 0.000 2.181 122 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.152 122 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.152 122 G C 1.108 176.038 174.900 0.050 0.000 1.026 122 G CA 0.221 45.344 45.100 0.038 0.000 0.699 122 G HN 0.438 nan 8.290 nan 0.000 0.497 123 S N 0.691 116.425 115.700 0.056 0.000 2.381 123 S HA -0.247 4.222 4.470 -0.000 0.000 0.230 123 S C 2.760 177.391 174.600 0.052 0.000 1.052 123 S CA 2.631 60.863 58.200 0.053 0.000 1.068 123 S CB -0.391 62.840 63.200 0.052 0.000 0.918 123 S HN 1.645 nan 8.310 nan 0.000 0.448 124 S N 2.108 117.844 115.700 0.060 0.000 2.419 124 S HA -0.062 4.408 4.470 -0.000 0.000 0.235 124 S C 1.383 176.013 174.600 0.049 0.000 1.019 124 S CA 1.047 59.284 58.200 0.061 0.000 0.982 124 S CB -0.391 62.858 63.200 0.081 0.000 0.789 124 S HN 0.425 nan 8.310 nan 0.000 0.490 125 N N 0.953 119.678 118.700 0.041 0.000 2.336 125 N HA 0.320 5.060 4.740 -0.000 0.000 0.189 125 N C 1.348 176.878 175.510 0.034 0.000 1.113 125 N CA 0.185 53.254 53.050 0.032 0.000 0.858 125 N CB -0.216 38.282 38.487 0.019 0.000 0.970 125 N HN 0.462 nan 8.380 nan 0.000 0.471 126 I N 1.341 121.935 120.570 0.039 0.000 2.069 126 I HA -0.293 3.877 4.170 -0.000 0.000 0.237 126 I C 1.400 177.536 176.117 0.033 0.000 1.053 126 I CA 1.403 62.726 61.300 0.038 0.000 1.311 126 I CB -0.149 37.874 38.000 0.039 0.000 1.030 126 I HN -0.035 nan 8.210 nan 0.000 0.398 127 D N 0.193 120.613 120.400 0.033 0.000 2.309 127 D HA -0.135 4.505 4.640 -0.000 0.000 0.212 127 D C 1.775 178.091 176.300 0.028 0.000 0.968 127 D CA 1.178 55.197 54.000 0.031 0.000 0.882 127 D CB -0.281 40.538 40.800 0.032 0.000 0.918 127 D HN 0.543 nan 8.370 nan 0.000 0.503 128 C N -1.082 118.235 119.300 0.027 0.000 2.855 128 C HA 0.455 4.915 4.460 -0.000 0.000 0.279 128 C C 1.329 176.331 174.990 0.020 0.000 1.270 128 C CA -0.598 58.434 59.018 0.023 0.000 1.702 128 C CB -1.161 26.593 27.740 0.025 0.000 1.949 128 C HN 0.329 nan 8.230 nan 0.000 0.618 129 L N -0.719 120.518 121.223 0.022 0.000 4.291 129 L HA -0.144 4.196 4.340 -0.000 0.000 0.413 129 L C 0.281 177.164 176.870 0.022 0.000 1.162 129 L CA -0.082 54.770 54.840 0.021 0.000 0.961 129 L CB -2.262 39.806 42.059 0.014 0.000 2.095 129 L HN 0.405 nan 8.230 nan 0.000 0.838 130 V N 0.013 119.940 119.914 0.022 0.000 2.834 130 V HA 0.226 4.346 4.120 -0.000 0.000 0.301 130 V C 1.319 177.427 176.094 0.023 0.000 1.066 130 V CA 0.083 62.393 62.300 0.017 0.000 1.052 130 V CB 1.791 33.619 31.823 0.008 0.000 1.021 130 V HN 0.322 nan 8.190 nan 0.000 0.480 131 S N 4.098 119.807 115.700 0.014 0.000 2.561 131 S HA 0.209 4.679 4.470 -0.000 0.000 0.294 131 S C -0.086 174.531 174.600 0.029 0.000 1.294 131 S CA 0.241 58.454 58.200 0.022 0.000 1.055 131 S CB -0.269 62.921 63.200 -0.016 0.000 0.819 131 S HN 0.562 nan 8.310 nan 0.000 0.503 132 I N -1.307 119.313 120.570 0.083 0.000 3.354 132 I HA 1.035 5.205 4.170 -0.000 0.000 0.316 132 I C 0.157 176.346 176.117 0.121 0.000 1.182 132 I CA -1.316 60.047 61.300 0.105 0.000 0.942 132 I CB 1.983 40.072 38.000 0.148 0.000 1.299 132 I HN 0.687 nan 8.210 nan 0.000 0.473 133 G N 0.043 108.918 108.800 0.125 0.000 2.550 133 G HA2 0.577 4.537 3.960 -0.000 0.000 0.293 133 G HA3 0.577 4.537 3.960 -0.000 0.000 0.293 133 G C -1.797 173.192 174.900 0.148 0.000 1.402 133 G CA -0.493 44.596 45.100 -0.018 0.000 0.784 133 G HN 0.635 nan 8.290 nan 0.000 0.482 134 T N 0.911 115.533 114.554 0.113 0.000 2.792 134 T HA 0.617 4.967 4.350 -0.000 0.000 0.280 134 T C -0.162 174.684 174.700 0.243 0.000 0.990 134 T CA -0.096 62.148 62.100 0.240 0.000 0.960 134 T CB 0.938 69.992 68.868 0.311 0.000 0.939 134 T HN 0.423 nan 8.240 nan 0.000 0.439 135 I N 4.423 125.144 120.570 0.252 0.000 2.493 135 I HA 0.712 4.882 4.170 -0.000 0.000 0.298 135 I C -0.776 175.522 176.117 0.301 0.000 0.998 135 I CA -1.156 60.254 61.300 0.183 0.000 1.137 135 I CB 1.456 39.526 38.000 0.117 0.000 1.310 135 I HN 0.639 nan 8.210 nan 0.000 0.445 136 F N 2.516 122.552 119.950 0.143 0.000 2.619 136 F HA 0.902 5.429 4.527 -0.000 0.000 0.308 136 F C -0.537 175.275 175.800 0.020 0.000 1.097 136 F CA -0.925 57.147 58.000 0.119 0.000 0.953 136 F CB 1.532 40.574 39.000 0.070 0.000 1.287 136 F HN 0.429 nan 8.300 nan 0.000 0.446 137 G N 2.476 111.363 108.800 0.146 0.000 2.687 137 G HA2 0.676 4.635 3.960 -0.000 0.000 0.301 137 G HA3 0.676 4.635 3.960 -0.000 0.000 0.301 137 G C -1.876 172.952 174.900 -0.121 0.000 1.416 137 G CA -0.939 44.093 45.100 -0.113 0.000 1.005 137 G HN 0.754 nan 8.290 nan 0.000 0.509 138 I N 1.205 121.613 120.570 -0.271 0.000 2.433 138 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 138 I C -1.087 174.836 176.117 -0.323 0.000 1.001 138 I CA -0.910 60.277 61.300 -0.189 0.000 1.119 138 I CB 1.799 39.717 38.000 -0.136 0.000 1.289 138 I HN 0.358 nan 8.210 nan 0.000 0.438 139 Y N 4.158 124.536 120.300 0.130 0.000 2.446 139 Y HA 0.546 5.096 4.550 -0.000 0.000 0.345 139 Y C 0.132 176.180 175.900 0.246 0.000 0.984 139 Y CA -0.834 57.353 58.100 0.145 0.000 1.058 139 Y CB 1.559 40.072 38.460 0.088 0.000 1.220 139 Y HN 0.444 nan 8.280 nan 0.000 0.455 140 R N 2.631 123.347 120.500 0.360 0.000 2.459 140 R HA 0.259 4.599 4.340 -0.000 0.000 0.281 140 R C -0.324 176.015 176.300 0.064 0.000 1.050 140 R CA -0.656 55.513 56.100 0.115 0.000 1.055 140 R CB 0.909 31.218 30.300 0.016 0.000 1.045 140 R HN 0.822 nan 8.270 nan 0.000 0.495 141 K N 1.484 121.864 120.400 -0.034 0.000 2.469 141 K HA -0.116 4.204 4.320 -0.000 0.000 0.274 141 K C 0.678 177.269 176.600 -0.016 0.000 0.983 141 K CA 0.586 56.864 56.287 -0.016 0.000 0.974 141 K CB 0.342 32.817 32.500 -0.042 0.000 0.913 141 K HN 0.719 nan 8.250 nan 0.000 0.493 142 N N 0.053 118.744 118.700 -0.014 0.000 2.214 142 N HA 0.023 4.762 4.740 -0.000 0.000 0.214 142 N C -0.851 174.646 175.510 -0.020 0.000 1.132 142 N CA -0.359 52.682 53.050 -0.015 0.000 0.856 142 N CB 0.701 39.174 38.487 -0.023 0.000 1.020 142 N HN 0.430 nan 8.380 nan 0.000 0.509 143 S N -1.694 113.992 115.700 -0.023 0.000 2.761 143 S HA 0.302 4.772 4.470 -0.000 0.000 0.290 143 S C 0.065 174.651 174.600 -0.024 0.000 1.222 143 S CA -0.107 58.079 58.200 -0.022 0.000 0.954 143 S CB 0.586 63.773 63.200 -0.021 0.000 1.281 143 S HN 0.165 nan 8.310 nan 0.000 0.527 144 T N -1.883 112.659 114.554 -0.021 0.000 3.043 144 T HA 0.365 4.715 4.350 -0.000 0.000 0.272 144 T C -0.535 174.153 174.700 -0.019 0.000 0.990 144 T CA -0.112 61.975 62.100 -0.021 0.000 0.897 144 T CB -0.660 68.197 68.868 -0.019 0.000 1.111 144 T HN 0.510 nan 8.240 nan 0.000 0.529 145 D N 2.528 122.917 120.400 -0.019 0.000 2.362 145 D HA 0.302 4.942 4.640 -0.000 0.000 0.238 145 D C 0.346 176.635 176.300 -0.017 0.000 1.212 145 D CA -0.084 53.906 54.000 -0.017 0.000 0.902 145 D CB 0.382 41.172 40.800 -0.017 0.000 1.180 145 D HN 0.274 nan 8.370 nan 0.000 0.445 146 E N 0.594 120.785 120.200 -0.016 0.000 2.384 146 E HA 0.142 4.492 4.350 -0.000 0.000 0.266 146 E C -2.372 174.220 176.600 -0.014 0.000 1.012 146 E CA -1.411 54.980 56.400 -0.015 0.000 0.901 146 E CB 0.170 29.862 29.700 -0.014 0.000 0.967 146 E HN 0.082 nan 8.360 nan 0.000 0.435 147 P HA -0.022 nan 4.420 nan 0.000 0.263 147 P C -1.293 176.003 177.300 -0.007 0.000 1.168 147 P CA 0.565 63.660 63.100 -0.008 0.000 0.759 147 P CB 0.521 32.218 31.700 -0.005 0.000 0.782 148 S N 0.254 115.950 115.700 -0.007 0.000 2.615 148 S HA 0.218 4.688 4.470 -0.000 0.000 0.268 148 S C 0.779 175.371 174.600 -0.012 0.000 1.146 148 S CA -0.919 57.276 58.200 -0.009 0.000 0.818 148 S CB 0.925 64.118 63.200 -0.013 0.000 1.111 148 S HN 0.374 nan 8.310 nan 0.000 0.465 149 E N 1.004 121.194 120.200 -0.017 0.000 2.169 149 E HA -0.290 4.060 4.350 -0.000 0.000 0.202 149 E C 1.795 178.373 176.600 -0.037 0.000 1.016 149 E CA 1.525 57.908 56.400 -0.028 0.000 0.817 149 E CB -0.278 29.398 29.700 -0.039 0.000 0.736 149 E HN 0.642 nan 8.360 nan 0.000 0.462 150 K N 1.109 121.487 120.400 -0.036 0.000 2.148 150 K HA -0.280 4.040 4.320 -0.000 0.000 0.213 150 K C 1.199 177.765 176.600 -0.057 0.000 1.050 150 K CA 2.084 58.344 56.287 -0.044 0.000 0.932 150 K CB -0.191 32.288 32.500 -0.035 0.000 0.717 150 K HN 0.141 nan 8.250 nan 0.000 0.462 151 D N -0.484 119.890 120.400 -0.044 0.000 2.348 151 D HA -0.048 4.591 4.640 -0.000 0.000 0.216 151 D C 1.540 177.793 176.300 -0.077 0.000 0.970 151 D CA 0.854 54.824 54.000 -0.051 0.000 0.889 151 D CB 0.215 41.007 40.800 -0.014 0.000 0.912 151 D HN 0.423 nan 8.370 nan 0.000 0.524 152 A N 0.648 123.429 122.820 -0.064 0.000 1.975 152 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 152 A C 1.883 179.381 177.584 -0.145 0.000 1.170 152 A CA 0.185 52.185 52.037 -0.062 0.000 0.656 152 A CB -0.347 18.635 19.000 -0.030 0.000 0.821 152 A HN 0.169 nan 8.150 nan 0.000 0.449 153 L N 0.978 122.117 121.223 -0.141 0.000 2.801 153 L HA 0.036 4.376 4.340 -0.000 0.000 0.250 153 L C 0.009 176.754 176.870 -0.207 0.000 1.222 153 L CA -0.098 54.653 54.840 -0.149 0.000 1.054 153 L CB -0.796 41.202 42.059 -0.103 0.000 1.330 153 L HN 0.484 nan 8.230 nan 0.000 0.426 154 Q N 0.717 120.290 119.800 -0.377 0.000 2.235 154 Q HA 0.320 4.660 4.340 -0.000 0.000 0.250 154 Q C -2.225 173.535 176.000 -0.399 0.000 0.909 154 Q CA -2.099 53.439 55.803 -0.441 0.000 0.910 154 Q CB 0.911 29.247 28.738 -0.670 0.000 1.223 154 Q HN 0.011 nan 8.270 nan 0.000 0.432 155 P HA -0.022 nan 4.420 nan 0.000 0.271 155 P C 0.633 178.026 177.300 0.155 0.000 1.216 155 P CA 0.078 63.170 63.100 -0.013 0.000 0.776 155 P CB 0.604 32.311 31.700 0.012 0.000 0.881 156 G N 2.454 111.397 108.800 0.238 0.000 2.499 156 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.221 156 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.221 156 G C 1.619 176.710 174.900 0.318 0.000 1.109 156 G CA 0.517 45.823 45.100 0.345 0.000 0.749 156 G HN 0.365 nan 8.290 nan 0.000 0.568 157 R N 1.012 121.648 120.500 0.228 0.000 2.159 157 R HA -0.035 4.305 4.340 -0.000 0.000 0.237 157 R C 1.543 177.984 176.300 0.236 0.000 1.131 157 R CA 1.379 57.597 56.100 0.196 0.000 0.982 157 R CB -0.660 29.711 30.300 0.117 0.000 0.868 157 R HN 0.516 nan 8.270 nan 0.000 0.453 158 N N -0.527 118.344 118.700 0.285 0.000 2.313 158 N HA 0.119 4.858 4.740 -0.000 0.000 0.207 158 N C -0.736 174.999 175.510 0.375 0.000 1.141 158 N CA -0.279 52.952 53.050 0.301 0.000 0.830 158 N CB 0.309 38.935 38.487 0.231 0.000 1.008 158 N HN 0.067 nan 8.380 nan 0.000 0.481 159 L N 1.238 122.587 121.223 0.211 0.000 2.416 159 L HA 0.072 4.411 4.340 -0.000 0.000 0.272 159 L C 1.635 178.428 176.870 -0.128 0.000 1.161 159 L CA -0.377 54.291 54.840 -0.286 0.000 0.845 159 L CB 1.055 42.655 42.059 -0.765 0.000 1.119 159 L HN 0.108 nan 8.230 nan 0.000 0.464 160 V N 0.378 120.198 119.914 -0.156 0.000 2.825 160 V HA 0.468 4.588 4.120 -0.000 0.000 0.246 160 V C 0.619 176.669 176.094 -0.074 0.000 1.068 160 V CA 0.786 63.083 62.300 -0.005 0.000 1.088 160 V CB 0.112 31.986 31.823 0.086 0.000 0.733 160 V HN 0.741 nan 8.190 nan 0.000 0.468 161 A N -0.737 121.913 122.820 -0.283 0.000 2.604 161 A HA 0.961 5.281 4.320 -0.000 0.000 0.295 161 A C -0.713 176.641 177.584 -0.384 0.000 1.067 161 A CA -0.036 51.865 52.037 -0.225 0.000 0.683 161 A CB 1.389 20.348 19.000 -0.068 0.000 1.281 161 A HN 1.742 nan 8.150 nan 0.000 0.407 162 A N -0.192 122.457 122.820 -0.284 0.000 2.609 162 A HA 1.051 5.371 4.320 -0.000 0.000 0.291 162 A C -0.048 177.310 177.584 -0.378 0.000 1.096 162 A CA 0.065 51.894 52.037 -0.347 0.000 0.684 162 A CB 1.234 19.961 19.000 -0.455 0.000 1.282 162 A HN 2.775 nan 8.150 nan 0.000 0.412 163 G N -1.187 107.060 108.800 -0.921 0.000 2.325 163 G HA2 0.680 4.640 3.960 -0.000 0.000 0.295 163 G HA3 0.680 4.640 3.960 -0.000 0.000 0.295 163 G C -1.492 172.798 174.900 -1.017 0.000 1.274 163 G CA 0.403 44.965 45.100 -0.898 0.000 0.857 163 G HN 2.296 nan 8.290 nan 0.000 0.499 164 Y N -2.679 117.296 120.300 -0.542 0.000 2.677 164 Y HA 0.838 5.388 4.550 -0.000 0.000 0.334 164 Y C -0.475 175.377 175.900 -0.080 0.000 1.196 164 Y CA -1.305 56.644 58.100 -0.250 0.000 1.059 164 Y CB 1.210 39.545 38.460 -0.208 0.000 1.315 164 Y HN 1.499 nan 8.280 nan 0.000 0.455 165 A N 2.390 125.273 122.820 0.106 0.000 2.304 165 A HA 0.675 4.994 4.320 -0.000 0.000 0.314 165 A C -1.979 175.362 177.584 -0.405 0.000 1.187 165 A CA -0.656 51.291 52.037 -0.150 0.000 0.810 165 A CB 1.090 20.001 19.000 -0.149 0.000 1.183 165 A HN 0.846 nan 8.150 nan 0.000 0.487 166 L N 3.418 124.451 121.223 -0.316 0.000 2.265 166 L HA 0.565 4.905 4.340 -0.000 0.000 0.289 166 L C -1.475 175.163 176.870 -0.387 0.000 1.033 166 L CA -0.283 54.349 54.840 -0.347 0.000 0.814 166 L CB 0.159 42.073 42.059 -0.241 0.000 1.203 166 L HN 0.560 nan 8.230 nan 0.000 0.423 167 Y N 5.426 125.737 120.300 0.018 0.000 2.802 167 Y HA 0.629 5.179 4.550 -0.000 0.000 0.330 167 Y C 0.911 176.805 175.900 -0.009 0.000 1.193 167 Y CA -0.306 57.802 58.100 0.013 0.000 1.427 167 Y CB 0.342 38.816 38.460 0.023 0.000 1.357 167 Y HN 0.699 nan 8.280 nan 0.000 0.501 168 G N 0.375 109.209 108.800 0.056 0.000 3.310 168 G HA2 0.162 4.122 3.960 -0.000 0.000 0.176 168 G HA3 0.162 4.122 3.960 -0.000 0.000 0.176 168 G C 1.098 176.016 174.900 0.029 0.000 1.307 168 G CA 0.012 45.125 45.100 0.022 0.000 0.935 168 G HN 0.390 nan 8.290 nan 0.000 0.628 169 S N -0.432 115.274 115.700 0.010 0.000 2.383 169 S HA 0.289 4.759 4.470 -0.000 0.000 0.229 169 S C 1.042 175.652 174.600 0.017 0.000 1.030 169 S CA 1.441 59.649 58.200 0.014 0.000 1.002 169 S CB -0.366 62.841 63.200 0.012 0.000 0.829 169 S HN 1.399 nan 8.310 nan 0.000 0.467 170 A N -0.070 122.758 122.820 0.013 0.000 2.532 170 A HA 0.718 5.038 4.320 -0.000 0.000 0.290 170 A C -0.561 177.043 177.584 0.032 0.000 1.143 170 A CA -0.708 51.341 52.037 0.020 0.000 0.728 170 A CB 1.174 20.180 19.000 0.010 0.000 1.317 170 A HN 0.169 nan 8.150 nan 0.000 0.414 171 T N 1.580 116.170 114.554 0.060 0.000 2.795 171 T HA 0.593 4.943 4.350 -0.000 0.000 0.282 171 T C -0.430 174.328 174.700 0.096 0.000 0.980 171 T CA 0.049 62.212 62.100 0.105 0.000 1.012 171 T CB 0.492 69.491 68.868 0.218 0.000 0.936 171 T HN 0.599 nan 8.240 nan 0.000 0.457 172 M N 4.327 123.948 119.600 0.034 0.000 2.393 172 M HA 0.619 5.099 4.480 -0.000 0.000 0.299 172 M C -1.981 174.313 176.300 -0.010 0.000 1.103 172 M CA -1.017 54.312 55.300 0.048 0.000 0.910 172 M CB 1.964 34.529 32.600 -0.058 0.000 1.659 172 M HN 0.543 nan 8.290 nan 0.000 0.445 173 L N 5.475 126.708 121.223 0.017 0.000 2.305 173 L HA 0.653 4.993 4.340 -0.000 0.000 0.284 173 L C -1.609 175.161 176.870 -0.166 0.000 1.013 173 L CA -0.628 54.106 54.840 -0.177 0.000 0.819 173 L CB 1.560 43.317 42.059 -0.504 0.000 1.227 173 L HN 0.552 nan 8.230 nan 0.000 0.417 174 V N 6.163 125.827 119.914 -0.417 0.000 2.347 174 V HA 0.385 4.505 4.120 -0.000 0.000 0.280 174 V C -0.358 175.538 176.094 -0.331 0.000 1.021 174 V CA -0.509 61.527 62.300 -0.440 0.000 0.847 174 V CB 1.502 32.783 31.823 -0.903 0.000 0.990 174 V HN 0.553 nan 8.190 nan 0.000 0.444 175 L N 5.363 126.540 121.223 -0.076 0.000 2.333 175 L HA 0.905 5.244 4.340 -0.000 0.000 0.280 175 L C 0.066 176.986 176.870 0.082 0.000 1.004 175 L CA -0.272 54.579 54.840 0.017 0.000 0.820 175 L CB 1.480 43.574 42.059 0.057 0.000 1.247 175 L HN 0.692 nan 8.230 nan 0.000 0.416 176 A N 6.735 129.620 122.820 0.108 0.000 2.303 176 A HA 0.873 5.192 4.320 -0.000 0.000 0.320 176 A C -0.664 177.129 177.584 0.347 0.000 1.192 176 A CA -0.532 51.638 52.037 0.221 0.000 0.821 176 A CB 0.726 19.904 19.000 0.296 0.000 1.188 176 A HN 0.780 nan 8.150 nan 0.000 0.492 177 M N 2.090 121.872 119.600 0.304 0.000 2.631 177 M HA 0.246 4.726 4.480 -0.000 0.000 0.288 177 M C 1.070 177.504 176.300 0.224 0.000 1.260 177 M CA -0.806 54.669 55.300 0.291 0.000 0.842 177 M CB 1.933 34.655 32.600 0.203 0.000 1.743 177 M HN 0.341 nan 8.290 nan 0.000 0.461 178 V N 1.736 121.777 119.914 0.213 0.000 2.285 178 V HA -0.381 3.739 4.120 -0.000 0.000 0.260 178 V C 1.897 178.027 176.094 0.061 0.000 1.089 178 V CA 2.745 65.117 62.300 0.121 0.000 1.082 178 V CB -0.988 30.897 31.823 0.104 0.000 0.681 178 V HN 0.967 nan 8.190 nan 0.000 0.452 179 N N 0.170 118.916 118.700 0.076 0.000 2.461 179 N HA 0.278 5.018 4.740 -0.000 0.000 0.188 179 N C 0.602 176.148 175.510 0.061 0.000 1.134 179 N CA 1.157 54.243 53.050 0.060 0.000 0.878 179 N CB 0.711 39.235 38.487 0.062 0.000 0.972 179 N HN 0.661 nan 8.380 nan 0.000 0.456 180 G N -1.244 107.596 108.800 0.066 0.000 2.350 180 G HA2 0.230 4.190 3.960 -0.000 0.000 0.282 180 G HA3 0.230 4.190 3.960 -0.000 0.000 0.282 180 G C -2.221 172.723 174.900 0.073 0.000 1.314 180 G CA -0.404 44.725 45.100 0.049 0.000 0.915 180 G HN 0.071 nan 8.290 nan 0.000 0.499 181 V N 0.687 120.625 119.914 0.040 0.000 2.588 181 V HA 0.686 4.806 4.120 -0.000 0.000 0.304 181 V C -0.442 175.636 176.094 -0.026 0.000 1.042 181 V CA -0.919 61.398 62.300 0.027 0.000 0.877 181 V CB 1.819 33.643 31.823 0.003 0.000 0.996 181 V HN 0.759 nan 8.190 nan 0.000 0.425 182 N N 1.869 120.538 118.700 -0.051 0.000 2.238 182 N HA 0.656 5.396 4.740 -0.000 0.000 0.302 182 N C -1.311 174.053 175.510 -0.242 0.000 1.072 182 N CA -0.437 52.470 53.050 -0.239 0.000 0.792 182 N CB 1.940 40.138 38.487 -0.481 0.000 1.425 182 N HN 0.632 nan 8.380 nan 0.000 0.478 183 C N 1.873 120.950 119.300 -0.371 0.000 2.303 183 C HA 0.542 5.002 4.460 -0.000 0.000 0.326 183 C C -0.933 173.835 174.990 -0.370 0.000 1.285 183 C CA -0.750 58.137 59.018 -0.217 0.000 1.675 183 C CB -1.233 26.446 27.740 -0.103 0.000 2.289 183 C HN 0.588 nan 8.230 nan 0.000 0.512 184 F N 3.101 122.980 119.950 -0.118 0.000 2.449 184 F HA 0.539 5.065 4.527 -0.000 0.000 0.342 184 F C 0.233 176.092 175.800 0.099 0.000 1.127 184 F CA -0.769 57.213 58.000 -0.029 0.000 0.975 184 F CB 1.210 40.176 39.000 -0.057 0.000 1.146 184 F HN 0.402 nan 8.300 nan 0.000 0.444 185 M N 4.469 124.207 119.600 0.229 0.000 2.144 185 M HA 0.428 4.907 4.480 -0.000 0.000 0.356 185 M C -1.123 175.272 176.300 0.158 0.000 1.217 185 M CA -0.800 54.600 55.300 0.167 0.000 1.087 185 M CB 0.848 33.486 32.600 0.064 0.000 1.609 185 M HN 0.529 nan 8.290 nan 0.000 0.467 186 L N 5.364 126.639 121.223 0.085 0.000 2.361 186 L HA 0.284 4.624 4.340 -0.000 0.000 0.278 186 L C -0.614 176.162 176.870 -0.157 0.000 1.113 186 L CA 0.438 55.129 54.840 -0.249 0.000 0.849 186 L CB 0.235 42.094 42.059 -0.333 0.000 1.155 186 L HN 0.628 nan 8.230 nan 0.000 0.452 187 D N 7.593 127.885 120.400 -0.179 0.000 2.393 187 D HA 0.205 4.845 4.640 -0.000 0.000 0.232 187 D C -1.768 174.448 176.300 -0.139 0.000 1.192 187 D CA -1.945 51.988 54.000 -0.112 0.000 0.882 187 D CB 1.355 42.108 40.800 -0.077 0.000 1.038 187 D HN 0.441 nan 8.370 nan 0.000 0.499 188 P HA -0.028 nan 4.420 nan 0.000 0.237 188 P C 0.882 178.133 177.300 -0.082 0.000 1.178 188 P CA 0.270 63.307 63.100 -0.105 0.000 0.766 188 P CB 0.371 32.028 31.700 -0.071 0.000 0.876 189 A N 0.687 123.466 122.820 -0.068 0.000 2.016 189 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 189 A C 2.044 179.595 177.584 -0.054 0.000 1.162 189 A CA 1.262 53.267 52.037 -0.052 0.000 0.662 189 A CB -0.969 18.007 19.000 -0.040 0.000 0.812 189 A HN 0.385 nan 8.150 nan 0.000 0.450 190 I N -6.434 114.097 120.570 -0.066 0.000 4.403 190 I HA 0.508 4.678 4.170 -0.000 0.000 0.331 190 I C 1.043 177.111 176.117 -0.081 0.000 1.327 190 I CA 0.369 61.633 61.300 -0.061 0.000 1.175 190 I CB 0.356 38.328 38.000 -0.045 0.000 1.165 190 I HN 0.317 nan 8.210 nan 0.000 0.413 191 G N 2.087 110.813 108.800 -0.123 0.000 2.248 191 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.263 191 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.263 191 G C -0.451 174.330 174.900 -0.198 0.000 1.082 191 G CA -0.096 44.901 45.100 -0.172 0.000 0.863 191 G HN 0.465 nan 8.290 nan 0.000 0.495 192 E N -0.890 119.184 120.200 -0.211 0.000 2.248 192 E HA 0.579 4.929 4.350 -0.000 0.000 0.267 192 E C -0.612 175.866 176.600 -0.204 0.000 0.877 192 E CA -0.856 55.462 56.400 -0.137 0.000 0.759 192 E CB 1.229 30.910 29.700 -0.032 0.000 1.182 192 E HN 0.105 nan 8.360 nan 0.000 0.418 193 F N 2.140 122.109 119.950 0.032 0.000 2.404 193 F HA 0.301 4.827 4.527 -0.000 0.000 0.358 193 F C 0.445 176.343 175.800 0.163 0.000 1.120 193 F CA -0.569 57.478 58.000 0.079 0.000 1.144 193 F CB 0.419 39.436 39.000 0.029 0.000 1.133 193 F HN 0.233 nan 8.300 nan 0.000 0.495 194 I N 4.255 124.983 120.570 0.263 0.000 2.428 194 I HA 0.215 4.385 4.170 -0.000 0.000 0.296 194 I C -0.397 175.787 176.117 0.113 0.000 0.985 194 I CA -0.666 60.739 61.300 0.176 0.000 1.260 194 I CB 1.228 39.270 38.000 0.069 0.000 1.389 194 I HN 0.349 nan 8.210 nan 0.000 0.484 195 L N 7.454 128.658 121.223 -0.031 0.000 2.369 195 L HA 0.268 4.608 4.340 -0.000 0.000 0.279 195 L C 0.711 177.431 176.870 -0.249 0.000 1.108 195 L CA 0.400 54.996 54.840 -0.407 0.000 0.852 195 L CB 0.784 42.557 42.059 -0.477 0.000 1.169 195 L HN 0.595 nan 8.230 nan 0.000 0.452 196 V N 0.132 119.890 119.914 -0.261 0.000 3.572 196 V HA 0.468 4.588 4.120 -0.000 0.000 0.260 196 V C 0.101 176.106 176.094 -0.148 0.000 1.324 196 V CA 0.159 62.371 62.300 -0.146 0.000 1.068 196 V CB 0.213 31.989 31.823 -0.079 0.000 0.837 196 V HN 0.768 nan 8.190 nan 0.000 0.450 197 D N 0.571 120.842 120.400 -0.214 0.000 2.686 197 D HA 0.615 5.255 4.640 -0.000 0.000 0.249 197 D C -0.643 175.525 176.300 -0.220 0.000 1.260 197 D CA -0.326 53.575 54.000 -0.165 0.000 0.910 197 D CB 1.638 42.369 40.800 -0.115 0.000 1.323 197 D HN 0.223 nan 8.370 nan 0.000 0.561 198 R N 2.101 122.504 120.500 -0.162 0.000 2.368 198 R HA 0.421 4.761 4.340 -0.000 0.000 0.302 198 R C -0.532 175.720 176.300 -0.080 0.000 1.002 198 R CA -0.812 55.202 56.100 -0.144 0.000 0.929 198 R CB 0.679 30.921 30.300 -0.097 0.000 1.073 198 R HN 0.470 nan 8.270 nan 0.000 0.464 199 D N 0.590 120.957 120.400 -0.056 0.000 2.802 199 D HA -0.177 4.463 4.640 -0.000 0.000 0.229 199 D C -0.759 175.523 176.300 -0.030 0.000 1.203 199 D CA 0.340 54.328 54.000 -0.019 0.000 0.712 199 D CB -0.130 40.671 40.800 0.002 0.000 0.973 199 D HN 0.251 nan 8.370 nan 0.000 0.407 200 V N 1.687 121.575 119.914 -0.044 0.000 2.740 200 V HA 0.276 4.396 4.120 -0.000 0.000 0.303 200 V C 0.243 176.321 176.094 -0.026 0.000 1.054 200 V CA 0.312 62.588 62.300 -0.040 0.000 1.106 200 V CB 1.167 32.958 31.823 -0.054 0.000 0.957 200 V HN 0.231 nan 8.190 nan 0.000 0.486 201 K N 5.941 126.329 120.400 -0.020 0.000 2.422 201 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 201 K C -0.505 176.090 176.600 -0.009 0.000 0.933 201 K CA -0.607 55.672 56.287 -0.013 0.000 0.798 201 K CB 2.481 34.975 32.500 -0.009 0.000 1.238 201 K HN 0.740 nan 8.250 nan 0.000 0.428 202 I N 1.208 121.775 120.570 -0.004 0.000 2.823 202 I HA 0.093 4.263 4.170 -0.000 0.000 0.290 202 I C 0.587 176.711 176.117 0.012 0.000 1.091 202 I CA -0.249 61.053 61.300 0.004 0.000 1.365 202 I CB 0.737 38.743 38.000 0.010 0.000 1.427 202 I HN 0.426 nan 8.210 nan 0.000 0.583 203 K N 4.964 125.375 120.400 0.019 0.000 2.295 203 K HA 0.079 4.399 4.320 -0.000 0.000 0.270 203 K C 0.689 177.306 176.600 0.028 0.000 1.011 203 K CA -0.154 56.145 56.287 0.020 0.000 0.953 203 K CB 0.960 33.472 32.500 0.020 0.000 0.956 203 K HN 0.573 nan 8.250 nan 0.000 0.477 204 K N 1.779 122.195 120.400 0.026 0.000 2.026 204 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 204 K C 0.409 177.041 176.600 0.053 0.000 1.048 204 K CA 1.462 57.770 56.287 0.035 0.000 0.929 204 K CB 0.040 32.558 32.500 0.030 0.000 0.713 204 K HN 0.400 nan 8.250 nan 0.000 0.439 205 K N -0.046 120.386 120.400 0.054 0.000 2.482 205 K HA 0.264 4.584 4.320 -0.000 0.000 0.251 205 K C -0.694 175.931 176.600 0.042 0.000 0.936 205 K CA -0.538 55.798 56.287 0.083 0.000 0.791 205 K CB 2.038 34.601 32.500 0.106 0.000 1.213 205 K HN 0.111 nan 8.250 nan 0.000 0.428 206 G N 0.123 108.947 108.800 0.039 0.000 2.606 206 G HA2 0.302 4.262 3.960 -0.000 0.000 0.262 206 G HA3 0.302 4.262 3.960 -0.000 0.000 0.262 206 G C -0.092 174.592 174.900 -0.360 0.000 1.394 206 G CA -0.431 44.625 45.100 -0.073 0.000 1.044 206 G HN 0.596 nan 8.290 nan 0.000 0.553 207 S N -1.449 113.941 115.700 -0.517 0.000 3.031 207 S HA 0.455 4.924 4.470 -0.000 0.000 0.253 207 S C -0.150 174.054 174.600 -0.659 0.000 0.996 207 S CA -0.349 57.235 58.200 -1.028 0.000 1.098 207 S CB -0.324 62.568 63.200 -0.513 0.000 1.042 207 S HN 0.362 nan 8.310 nan 0.000 0.593 208 I N 2.331 122.741 120.570 -0.267 0.000 2.619 208 I HA 0.544 4.714 4.170 -0.000 0.000 0.292 208 I C -1.244 175.054 176.117 0.301 0.000 1.100 208 I CA -1.266 60.068 61.300 0.055 0.000 1.043 208 I CB 2.132 40.161 38.000 0.048 0.000 1.239 208 I HN 0.377 nan 8.210 nan 0.000 0.420 209 Y N 3.205 123.667 120.300 0.270 0.000 2.446 209 Y HA 0.818 5.367 4.550 -0.000 0.000 0.345 209 Y C -0.594 175.445 175.900 0.232 0.000 0.984 209 Y CA -1.272 56.999 58.100 0.285 0.000 1.058 209 Y CB 1.821 40.441 38.460 0.267 0.000 1.220 209 Y HN 0.429 nan 8.280 nan 0.000 0.455 210 S N 5.912 121.754 115.700 0.237 0.000 2.647 210 S HA 0.815 5.285 4.470 -0.000 0.000 0.300 210 S C -1.371 173.363 174.600 0.225 0.000 1.129 210 S CA -0.532 57.823 58.200 0.258 0.000 1.029 210 S CB 0.423 63.910 63.200 0.480 0.000 1.007 210 S HN 0.954 nan 8.310 nan 0.000 0.484 211 I N 3.462 124.025 120.570 -0.012 0.000 2.836 211 I HA 0.357 4.527 4.170 -0.000 0.000 0.298 211 I C -1.846 173.747 176.117 -0.873 0.000 1.600 211 I CA -0.685 60.388 61.300 -0.378 0.000 0.972 211 I CB 1.717 39.604 38.000 -0.188 0.000 1.385 211 I HN 0.645 nan 8.210 nan 0.000 0.520 212 N N 4.470 122.586 118.700 -0.975 0.000 2.415 212 N HA 0.184 4.924 4.740 -0.000 0.000 0.246 212 N C 0.322 175.740 175.510 -0.152 0.000 1.078 212 N CA 0.174 52.792 53.050 -0.721 0.000 0.942 212 N CB 0.755 39.011 38.487 -0.385 0.000 1.140 212 N HN 0.577 nan 8.380 nan 0.000 0.501 213 E N 1.813 121.946 120.200 -0.111 0.000 2.418 213 E HA -0.048 4.302 4.350 -0.000 0.000 0.197 213 E C 1.302 177.786 176.600 -0.194 0.000 1.026 213 E CA 0.318 56.723 56.400 0.008 0.000 0.862 213 E CB 0.144 29.881 29.700 0.061 0.000 0.799 213 E HN 0.728 nan 8.360 nan 0.000 0.518 214 G N 0.139 108.751 108.800 -0.314 0.000 2.586 214 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 214 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 214 G C 0.843 175.420 174.900 -0.538 0.000 1.128 214 G CA 0.261 45.122 45.100 -0.399 0.000 0.774 214 G HN 0.324 nan 8.290 nan 0.000 0.543 215 Y N -0.050 120.031 120.300 -0.364 0.000 2.468 215 Y HA 0.379 4.929 4.550 -0.000 0.000 0.268 215 Y C 2.588 177.824 175.900 -1.106 0.000 1.177 215 Y CA -0.307 57.459 58.100 -0.557 0.000 1.265 215 Y CB 0.398 38.626 38.460 -0.387 0.000 1.103 215 Y HN 0.216 nan 8.280 nan 0.000 0.522 216 A N 1.295 123.580 122.820 -0.890 0.000 1.909 216 A HA -0.371 3.949 4.320 -0.000 0.000 0.221 216 A C 2.177 179.480 177.584 -0.470 0.000 1.223 216 A CA 2.390 53.962 52.037 -0.775 0.000 0.658 216 A CB -0.608 18.224 19.000 -0.281 0.000 0.831 216 A HN 0.478 nan 8.150 nan 0.000 0.462 217 K N -0.823 119.411 120.400 -0.277 0.000 2.442 217 K HA -0.167 4.153 4.320 -0.000 0.000 0.199 217 K C 0.850 177.386 176.600 -0.107 0.000 1.044 217 K CA 1.688 57.891 56.287 -0.139 0.000 0.941 217 K CB -0.034 32.413 32.500 -0.088 0.000 0.759 217 K HN 0.486 nan 8.250 nan 0.000 0.472 218 E N -0.752 119.348 120.200 -0.166 0.000 2.526 218 E HA 0.140 4.490 4.350 -0.000 0.000 0.208 218 E C -0.673 175.966 176.600 0.065 0.000 0.997 218 E CA -0.235 56.137 56.400 -0.047 0.000 0.961 218 E CB 0.267 29.959 29.700 -0.012 0.000 1.030 218 E HN 0.040 nan 8.360 nan 0.000 0.483 219 F N 2.173 122.133 119.950 0.017 0.000 2.545 219 F HA 0.115 4.642 4.527 -0.000 0.000 0.348 219 F C 1.051 176.837 175.800 -0.023 0.000 1.163 219 F CA -1.556 56.439 58.000 -0.008 0.000 1.331 219 F CB 0.007 38.998 39.000 -0.015 0.000 1.138 219 F HN -0.041 nan 8.300 nan 0.000 0.602 220 D N 1.919 122.421 120.400 0.169 0.000 2.329 220 D HA 0.240 4.880 4.640 -0.000 0.000 0.246 220 D C -2.250 174.012 176.300 -0.064 0.000 1.111 220 D CA -1.849 52.176 54.000 0.041 0.000 0.941 220 D CB 0.297 41.114 40.800 0.028 0.000 1.169 220 D HN 0.102 nan 8.370 nan 0.000 0.441 221 P HA -0.245 nan 4.420 nan 0.000 0.218 221 P C 1.056 178.037 177.300 -0.532 0.000 1.152 221 P CA 2.595 65.588 63.100 -0.178 0.000 0.857 221 P CB 0.025 31.733 31.700 0.014 0.000 0.787 222 A N -0.881 121.463 122.820 -0.793 0.000 1.872 222 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 222 A C 2.091 179.361 177.584 -0.522 0.000 1.187 222 A CA 1.288 52.746 52.037 -0.965 0.000 0.614 222 A CB -1.342 16.610 19.000 -1.745 0.000 0.826 222 A HN 0.007 nan 8.150 nan 0.000 0.442 223 I N 0.421 120.750 120.570 -0.402 0.000 2.163 223 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 223 I C 2.553 178.568 176.117 -0.170 0.000 1.085 223 I CA 2.109 63.237 61.300 -0.287 0.000 1.347 223 I CB -2.135 35.581 38.000 -0.472 0.000 1.044 223 I HN 0.248 nan 8.210 nan 0.000 0.408 224 T N 0.533 115.038 114.554 -0.082 0.000 2.635 224 T HA -0.274 4.076 4.350 -0.000 0.000 0.267 224 T C 1.853 176.535 174.700 -0.030 0.000 1.040 224 T CA 2.015 64.131 62.100 0.027 0.000 1.156 224 T CB -0.329 68.572 68.868 0.055 0.000 0.863 224 T HN 0.430 nan 8.240 nan 0.000 0.430 225 E N -0.354 119.798 120.200 -0.079 0.000 2.038 225 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 225 E C 2.082 178.648 176.600 -0.057 0.000 1.000 225 E CA 1.213 57.582 56.400 -0.052 0.000 0.803 225 E CB -0.308 29.369 29.700 -0.039 0.000 0.750 225 E HN 0.566 nan 8.360 nan 0.000 0.448 226 Y N 1.313 121.496 120.300 -0.195 0.000 2.069 226 Y HA -0.282 4.268 4.550 -0.000 0.000 0.278 226 Y C 2.045 177.794 175.900 -0.251 0.000 1.175 226 Y CA 2.180 60.156 58.100 -0.207 0.000 1.134 226 Y CB -0.400 37.933 38.460 -0.211 0.000 0.965 226 Y HN 0.099 nan 8.280 nan 0.000 0.498 227 I N -0.247 120.162 120.570 -0.269 0.000 2.208 227 I HA -0.351 3.818 4.170 -0.000 0.000 0.245 227 I C 2.452 178.365 176.117 -0.341 0.000 1.097 227 I CA 1.800 62.856 61.300 -0.406 0.000 1.363 227 I CB -0.523 37.381 38.000 -0.160 0.000 1.051 227 I HN 0.251 nan 8.210 nan 0.000 0.413 228 Q N 1.209 120.917 119.800 -0.153 0.000 2.135 228 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 228 Q C 2.225 178.191 176.000 -0.057 0.000 0.981 228 Q CA 1.664 57.464 55.803 -0.006 0.000 0.856 228 Q CB -0.096 28.649 28.738 0.011 0.000 0.902 228 Q HN 0.340 nan 8.270 nan 0.000 0.425 229 R N -0.414 119.949 120.500 -0.229 0.000 2.092 229 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 229 R C 1.993 178.045 176.300 -0.414 0.000 1.119 229 R CA 1.240 57.173 56.100 -0.278 0.000 0.970 229 R CB -0.074 30.024 30.300 -0.336 0.000 0.864 229 R HN 0.120 nan 8.270 nan 0.000 0.440 230 K N 1.051 121.058 120.400 -0.655 0.000 2.097 230 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 230 K C 1.874 178.240 176.600 -0.390 0.000 1.050 230 K CA 1.371 57.229 56.287 -0.715 0.000 0.938 230 K CB -0.043 31.834 32.500 -1.038 0.000 0.718 230 K HN 0.214 nan 8.250 nan 0.000 0.442 231 K N -0.586 119.592 120.400 -0.370 0.000 2.098 231 K HA 0.057 4.376 4.320 -0.000 0.000 0.203 231 K C 0.233 176.485 176.600 -0.581 0.000 1.051 231 K CA 0.641 56.675 56.287 -0.421 0.000 0.957 231 K CB 0.153 32.375 32.500 -0.463 0.000 0.738 231 K HN -0.027 nan 8.250 nan 0.000 0.447 232 F N 1.486 121.360 119.950 -0.128 0.000 2.453 232 F HA 0.293 4.820 4.527 -0.000 0.000 0.358 232 F C -2.526 173.207 175.800 -0.111 0.000 1.129 232 F CA -2.816 55.129 58.000 -0.093 0.000 1.200 232 F CB 1.028 39.983 39.000 -0.076 0.000 1.431 232 F HN -0.293 nan 8.300 nan 0.000 0.503 233 P HA 0.039 nan 4.420 nan 0.000 0.259 233 P C -1.948 175.355 177.300 0.005 0.000 1.211 233 P CA -0.721 62.361 63.100 -0.031 0.000 0.810 233 P CB 0.510 32.188 31.700 -0.038 0.000 0.815 234 P HA -0.226 nan 4.420 nan 0.000 0.216 234 P C 0.829 178.129 177.300 0.001 0.000 1.154 234 P CA 1.595 64.693 63.100 -0.004 0.000 0.865 234 P CB -0.166 31.524 31.700 -0.016 0.000 0.789 235 D N -1.939 118.460 120.400 -0.003 0.000 2.344 235 D HA -0.051 4.589 4.640 -0.000 0.000 0.242 235 D C -0.076 176.230 176.300 0.010 0.000 1.159 235 D CA -0.160 53.843 54.000 0.004 0.000 0.859 235 D CB -1.330 39.473 40.800 0.005 0.000 0.925 235 D HN 0.005 nan 8.370 nan 0.000 0.510 236 N N 0.100 118.809 118.700 0.014 0.000 2.708 236 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 236 N C -0.216 175.305 175.510 0.019 0.000 1.097 236 N CA 1.156 54.218 53.050 0.020 0.000 0.710 236 N CB -1.994 36.505 38.487 0.019 0.000 1.032 236 N HN 0.632 nan 8.380 nan 0.000 0.551 237 S N -1.444 114.266 115.700 0.018 0.000 2.713 237 S HA 0.751 5.220 4.470 -0.000 0.000 0.277 237 S C 0.614 175.234 174.600 0.034 0.000 1.168 237 S CA -0.336 57.881 58.200 0.029 0.000 0.994 237 S CB 1.845 65.071 63.200 0.042 0.000 1.054 237 S HN 0.456 nan 8.310 nan 0.000 0.555 238 A N 1.751 124.604 122.820 0.054 0.000 2.524 238 A HA 0.482 4.802 4.320 -0.000 0.000 0.250 238 A C -2.322 175.325 177.584 0.105 0.000 1.078 238 A CA -0.970 51.104 52.037 0.062 0.000 0.761 238 A CB -1.185 17.850 19.000 0.058 0.000 1.012 238 A HN 0.662 nan 8.150 nan 0.000 0.500 239 P HA 0.162 nan 4.420 nan 0.000 0.271 239 P C -0.601 176.839 177.300 0.233 0.000 1.218 239 P CA 0.102 63.237 63.100 0.058 0.000 0.780 239 P CB 0.231 31.900 31.700 -0.051 0.000 0.901 240 Y N 0.690 121.003 120.300 0.021 0.000 2.336 240 Y HA 0.384 4.934 4.550 -0.000 0.000 0.331 240 Y C 1.583 177.568 175.900 0.142 0.000 1.211 240 Y CA -0.382 57.783 58.100 0.109 0.000 1.346 240 Y CB -0.186 38.403 38.460 0.215 0.000 1.271 240 Y HN 0.371 nan 8.280 nan 0.000 0.538 241 G N 0.470 109.379 108.800 0.181 0.000 2.537 241 G HA2 0.539 4.499 3.960 -0.000 0.000 0.273 241 G HA3 0.539 4.499 3.960 -0.000 0.000 0.273 241 G C -1.127 173.765 174.900 -0.012 0.000 1.189 241 G CA -0.338 44.807 45.100 0.077 0.000 0.881 241 G HN 0.794 nan 8.290 nan 0.000 0.535 242 A N 1.096 123.841 122.820 -0.125 0.000 2.342 242 A HA 0.881 5.201 4.320 -0.000 0.000 0.323 242 A C -0.171 177.322 177.584 -0.153 0.000 1.125 242 A CA -0.747 51.065 52.037 -0.376 0.000 0.785 242 A CB 1.332 20.079 19.000 -0.421 0.000 1.221 242 A HN 0.511 nan 8.150 nan 0.000 0.463 243 R N 0.751 121.182 120.500 -0.115 0.000 2.548 243 R HA 0.406 4.745 4.340 -0.000 0.000 0.280 243 R C -2.345 174.055 176.300 0.167 0.000 1.061 243 R CA -0.419 55.701 56.100 0.033 0.000 0.915 243 R CB 1.534 31.866 30.300 0.054 0.000 1.210 243 R HN 0.794 nan 8.270 nan 0.000 0.442 244 Y N 2.211 122.521 120.300 0.018 0.000 2.301 244 Y HA 0.146 4.696 4.550 -0.000 0.000 0.334 244 Y C 0.325 176.269 175.900 0.072 0.000 1.158 244 Y CA -0.388 57.757 58.100 0.075 0.000 1.266 244 Y CB 0.941 39.447 38.460 0.076 0.000 1.153 244 Y HN 0.332 nan 8.280 nan 0.000 0.453 245 V N 3.643 123.442 119.914 -0.192 0.000 2.667 245 V HA -0.009 4.111 4.120 -0.000 0.000 0.252 245 V C 1.800 177.744 176.094 -0.250 0.000 1.065 245 V CA 2.320 64.519 62.300 -0.168 0.000 1.083 245 V CB -0.677 31.068 31.823 -0.131 0.000 0.692 245 V HN 1.230 nan 8.190 nan 0.000 0.468 246 G N -0.441 108.020 108.800 -0.566 0.000 2.194 246 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.236 246 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.236 246 G C 0.349 175.154 174.900 -0.158 0.000 0.987 246 G CA 0.236 45.118 45.100 -0.362 0.000 0.635 246 G HN 0.503 nan 8.290 nan 0.000 0.520 247 S N 0.526 116.118 115.700 -0.179 0.000 2.498 247 S HA 0.554 5.023 4.470 -0.000 0.000 0.324 247 S C 1.145 175.637 174.600 -0.180 0.000 1.071 247 S CA 0.181 58.315 58.200 -0.111 0.000 1.113 247 S CB 1.383 64.530 63.200 -0.088 0.000 0.976 247 S HN 0.415 nan 8.310 nan 0.000 0.462 248 M N 4.272 123.791 119.600 -0.135 0.000 2.082 248 M HA -0.138 4.342 4.480 -0.000 0.000 0.258 248 M C 1.331 177.387 176.300 -0.407 0.000 1.069 248 M CA 2.183 57.318 55.300 -0.274 0.000 1.102 248 M CB -0.314 32.224 32.600 -0.103 0.000 1.336 248 M HN 0.563 nan 8.290 nan 0.000 0.404 249 V N 0.982 120.707 119.914 -0.314 0.000 2.332 249 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 249 V C 2.723 178.588 176.094 -0.382 0.000 1.055 249 V CA 2.056 64.095 62.300 -0.435 0.000 1.038 249 V CB -1.763 29.872 31.823 -0.313 0.000 0.651 249 V HN 0.684 nan 8.190 nan 0.000 0.450 250 A N -0.284 122.379 122.820 -0.260 0.000 1.873 250 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 250 A C 2.064 179.525 177.584 -0.206 0.000 1.186 250 A CA 1.843 53.769 52.037 -0.184 0.000 0.616 250 A CB -0.562 18.356 19.000 -0.137 0.000 0.823 250 A HN 0.538 nan 8.150 nan 0.000 0.442 251 D N -0.217 119.992 120.400 -0.318 0.000 2.097 251 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 251 D C 2.139 178.200 176.300 -0.398 0.000 0.984 251 D CA 1.495 55.289 54.000 -0.343 0.000 0.826 251 D CB -0.372 40.149 40.800 -0.465 0.000 0.973 251 D HN 0.200 nan 8.370 nan 0.000 0.460 252 V N 1.272 120.836 119.914 -0.583 0.000 2.343 252 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 252 V C 2.445 178.376 176.094 -0.271 0.000 1.051 252 V CA 1.554 63.591 62.300 -0.438 0.000 1.036 252 V CB -0.631 30.903 31.823 -0.482 0.000 0.654 252 V HN 0.371 nan 8.190 nan 0.000 0.451 253 H N 0.651 119.514 119.070 -0.345 0.000 2.319 253 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 253 H C 2.592 177.824 175.328 -0.160 0.000 1.092 253 H CA 2.306 58.252 56.048 -0.170 0.000 1.302 253 H CB 0.004 29.694 29.762 -0.120 0.000 1.373 253 H HN 0.252 nan 8.280 nan 0.000 0.497 254 R N 0.059 120.416 120.500 -0.238 0.000 2.091 254 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 254 R C 2.184 178.349 176.300 -0.225 0.000 1.136 254 R CA 1.858 57.761 56.100 -0.329 0.000 0.959 254 R CB -0.251 29.940 30.300 -0.182 0.000 0.856 254 R HN 0.352 nan 8.270 nan 0.000 0.437 255 T N 2.331 116.811 114.554 -0.124 0.000 2.652 255 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 255 T C 1.761 176.426 174.700 -0.057 0.000 1.039 255 T CA 1.401 63.487 62.100 -0.024 0.000 1.153 255 T CB -0.411 68.470 68.868 0.022 0.000 0.863 255 T HN 0.188 nan 8.240 nan 0.000 0.428 256 L N 2.360 123.506 121.223 -0.127 0.000 1.990 256 L HA -0.114 4.226 4.340 -0.000 0.000 0.213 256 L C 2.587 179.373 176.870 -0.141 0.000 1.072 256 L CA 1.996 56.764 54.840 -0.119 0.000 0.755 256 L CB -1.026 40.957 42.059 -0.126 0.000 0.889 256 L HN 0.321 nan 8.230 nan 0.000 0.432 257 V N -3.890 115.855 119.914 -0.281 0.000 2.788 257 V HA -0.156 3.964 4.120 -0.000 0.000 0.251 257 V C 2.089 178.218 176.094 0.059 0.000 1.068 257 V CA 1.394 63.581 62.300 -0.189 0.000 1.090 257 V CB -1.131 30.485 31.823 -0.345 0.000 0.710 257 V HN 0.553 nan 8.190 nan 0.000 0.467 258 Y N 1.373 121.622 120.300 -0.085 0.000 2.522 258 Y HA 0.558 5.108 4.550 -0.000 0.000 0.277 258 Y C 1.587 177.458 175.900 -0.047 0.000 1.104 258 Y CA 0.016 58.083 58.100 -0.056 0.000 1.260 258 Y CB 0.890 39.322 38.460 -0.047 0.000 1.151 258 Y HN 0.563 nan 8.280 nan 0.000 0.539 259 G N -0.074 108.802 108.800 0.127 0.000 2.525 259 G HA2 0.287 4.246 3.960 -0.000 0.000 0.685 259 G HA3 0.287 4.246 3.960 -0.000 0.000 0.685 259 G C -0.185 174.765 174.900 0.084 0.000 1.290 259 G CA -0.691 44.454 45.100 0.074 0.000 0.915 259 G HN 0.930 nan 8.290 nan 0.000 0.548 260 G N -1.284 107.570 108.800 0.090 0.000 2.472 260 G HA2 0.411 4.371 3.960 -0.000 0.000 0.205 260 G HA3 0.411 4.371 3.960 -0.000 0.000 0.205 260 G C -0.374 174.651 174.900 0.208 0.000 1.270 260 G CA 0.262 45.452 45.100 0.150 0.000 0.974 260 G HN 2.294 nan 8.290 nan 0.000 0.542 261 I N -0.883 119.857 120.570 0.283 0.000 2.865 261 I HA 0.824 4.994 4.170 -0.000 0.000 0.302 261 I C -1.518 174.803 176.117 0.341 0.000 1.140 261 I CA -1.399 60.069 61.300 0.280 0.000 1.021 261 I CB 2.001 40.171 38.000 0.283 0.000 1.233 261 I HN 0.933 nan 8.210 nan 0.000 0.427 262 F N 7.548 127.583 119.950 0.142 0.000 2.539 262 F HA 0.714 5.241 4.527 -0.000 0.000 0.318 262 F C -1.630 174.251 175.800 0.135 0.000 1.135 262 F CA -0.668 57.423 58.000 0.153 0.000 0.915 262 F CB 1.723 40.795 39.000 0.121 0.000 1.176 262 F HN 0.277 nan 8.300 nan 0.000 0.440 263 M N 6.654 125.882 119.600 -0.621 0.000 2.395 263 M HA 0.360 4.840 4.480 -0.000 0.000 0.307 263 M C -1.932 173.991 176.300 -0.629 0.000 1.091 263 M CA -0.784 54.199 55.300 -0.528 0.000 0.919 263 M CB 2.494 34.932 32.600 -0.271 0.000 1.662 263 M HN 0.624 nan 8.290 nan 0.000 0.440 264 Y N 4.385 124.421 120.300 -0.439 0.000 2.563 264 Y HA 0.442 4.992 4.550 -0.000 0.000 0.351 264 Y C -2.785 173.035 175.900 -0.132 0.000 1.087 264 Y CA -1.952 56.012 58.100 -0.225 0.000 1.272 264 Y CB 0.908 39.302 38.460 -0.111 0.000 1.095 264 Y HN 0.373 nan 8.280 nan 0.000 0.620 265 P HA 0.460 nan 4.420 nan 0.000 0.306 265 P C -0.662 176.698 177.300 0.100 0.000 1.309 265 P CA -0.518 62.600 63.100 0.030 0.000 0.759 265 P CB 1.193 32.849 31.700 -0.072 0.000 1.314 266 A N 0.666 123.529 122.820 0.071 0.000 2.407 266 A HA 0.433 4.753 4.320 -0.000 0.000 0.248 266 A C 0.451 178.074 177.584 0.063 0.000 1.082 266 A CA -0.194 51.882 52.037 0.066 0.000 0.785 266 A CB -0.633 18.399 19.000 0.053 0.000 1.020 266 A HN 0.798 nan 8.150 nan 0.000 0.489 267 N N 0.547 119.254 118.700 0.011 0.000 2.927 267 N HA 0.188 4.927 4.740 -0.000 0.000 0.248 267 N C 0.333 175.827 175.510 -0.027 0.000 1.443 267 N CA -0.537 52.498 53.050 -0.025 0.000 0.870 267 N CB 1.139 39.508 38.487 -0.197 0.000 1.444 267 N HN 0.505 nan 8.380 nan 0.000 0.519 268 K N 0.801 121.195 120.400 -0.009 0.000 2.008 268 K HA -0.296 4.024 4.320 -0.000 0.000 0.231 268 K C 1.275 177.879 176.600 0.007 0.000 1.031 268 K CA 2.937 59.230 56.287 0.009 0.000 0.995 268 K CB -0.206 32.310 32.500 0.027 0.000 0.747 268 K HN 0.569 nan 8.250 nan 0.000 0.447 269 K N -0.345 120.058 120.400 0.005 0.000 2.365 269 K HA 0.031 4.351 4.320 -0.000 0.000 0.199 269 K C 0.274 176.877 176.600 0.004 0.000 1.045 269 K CA 0.768 57.064 56.287 0.014 0.000 0.962 269 K CB 0.389 32.910 32.500 0.035 0.000 0.759 269 K HN -0.014 nan 8.250 nan 0.000 0.469 270 S N 1.567 117.259 115.700 -0.013 0.000 2.252 270 S HA 0.221 4.691 4.470 -0.000 0.000 0.180 270 S C -2.247 172.359 174.600 0.010 0.000 1.534 270 S CA -1.116 57.084 58.200 0.000 0.000 1.141 270 S CB 1.159 64.369 63.200 0.017 0.000 1.122 270 S HN -0.041 nan 8.310 nan 0.000 0.475 271 P HA -0.078 nan 4.420 nan 0.000 0.215 271 P C 0.526 177.834 177.300 0.014 0.000 1.157 271 P CA 1.113 64.222 63.100 0.015 0.000 0.868 271 P CB 0.157 31.864 31.700 0.012 0.000 0.788 272 K N -0.736 119.667 120.400 0.005 0.000 2.500 272 K HA 0.440 4.760 4.320 -0.000 0.000 0.206 272 K C 0.744 177.341 176.600 -0.004 0.000 1.034 272 K CA 0.220 56.505 56.287 -0.003 0.000 1.179 272 K CB -0.282 32.210 32.500 -0.012 0.000 0.884 272 K HN 0.163 nan 8.250 nan 0.000 0.493 273 G N 0.735 109.545 108.800 0.018 0.000 2.728 273 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.294 273 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.294 273 G C 0.134 175.011 174.900 -0.038 0.000 1.342 273 G CA -0.020 45.104 45.100 0.040 0.000 0.866 273 G HN 0.223 nan 8.290 nan 0.000 0.534 274 K N -0.972 119.311 120.400 -0.195 0.000 2.273 274 K HA 0.319 4.639 4.320 -0.000 0.000 0.206 274 K C 1.415 177.827 176.600 -0.312 0.000 1.072 274 K CA -0.154 55.949 56.287 -0.306 0.000 0.953 274 K CB -0.096 32.086 32.500 -0.529 0.000 1.043 274 K HN 0.526 nan 8.250 nan 0.000 0.477 275 L N 3.917 124.875 121.223 -0.442 0.000 2.543 275 L HA -0.009 4.331 4.340 -0.000 0.000 0.285 275 L C 0.269 177.034 176.870 -0.174 0.000 1.236 275 L CA -0.051 54.638 54.840 -0.252 0.000 0.871 275 L CB 0.059 42.011 42.059 -0.180 0.000 1.121 275 L HN 0.253 nan 8.230 nan 0.000 0.501 276 R N 2.963 123.349 120.500 -0.190 0.000 2.390 276 R HA 0.120 4.460 4.340 -0.000 0.000 0.291 276 R C 0.962 177.076 176.300 -0.310 0.000 1.070 276 R CA -0.519 55.389 56.100 -0.320 0.000 1.014 276 R CB 1.072 30.973 30.300 -0.666 0.000 1.007 276 R HN 0.636 nan 8.270 nan 0.000 0.466 277 L N 3.226 124.300 121.223 -0.248 0.000 1.976 277 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 277 L C 1.830 178.612 176.870 -0.148 0.000 1.071 277 L CA 1.828 56.575 54.840 -0.155 0.000 0.746 277 L CB -0.326 41.669 42.059 -0.106 0.000 0.890 277 L HN 0.587 nan 8.230 nan 0.000 0.432 278 L N -0.187 120.908 121.223 -0.213 0.000 1.970 278 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 278 L C 2.493 179.369 176.870 0.010 0.000 1.071 278 L CA 2.155 56.950 54.840 -0.075 0.000 0.751 278 L CB -1.204 40.834 42.059 -0.035 0.000 0.889 278 L HN 0.495 nan 8.230 nan 0.000 0.432 279 Y N -2.837 117.497 120.300 0.057 0.000 2.507 279 Y HA 0.354 4.903 4.550 -0.000 0.000 0.254 279 Y C 1.686 177.611 175.900 0.042 0.000 1.171 279 Y CA -0.448 57.686 58.100 0.057 0.000 1.238 279 Y CB -0.240 38.248 38.460 0.045 0.000 1.148 279 Y HN 0.138 nan 8.280 nan 0.000 0.525 280 E N -0.566 119.625 120.200 -0.016 0.000 2.905 280 E HA 0.071 4.421 4.350 -0.000 0.000 0.197 280 E C 1.484 178.085 176.600 0.002 0.000 1.016 280 E CA 0.662 57.074 56.400 0.019 0.000 1.307 280 E CB -0.223 29.475 29.700 -0.004 0.000 1.255 280 E HN 0.331 nan 8.360 nan 0.000 0.527 281 C N 1.721 121.005 119.300 -0.026 0.000 2.462 281 C HA -0.017 4.443 4.460 -0.000 0.000 0.278 281 C C 2.410 177.419 174.990 0.032 0.000 1.253 281 C CA 0.566 59.590 59.018 0.009 0.000 1.713 281 C CB -1.001 26.732 27.740 -0.012 0.000 2.049 281 C HN 0.437 nan 8.230 nan 0.000 0.477 282 N N 1.128 119.847 118.700 0.032 0.000 2.043 282 N HA -0.083 4.657 4.740 -0.000 0.000 0.193 282 N C -0.584 174.967 175.510 0.068 0.000 1.037 282 N CA 1.726 54.819 53.050 0.072 0.000 0.851 282 N CB -1.754 36.798 38.487 0.109 0.000 1.027 282 N HN 0.344 nan 8.380 nan 0.000 0.422 283 P HA -0.098 nan 4.420 nan 0.000 0.214 283 P C 1.625 178.957 177.300 0.053 0.000 1.163 283 P CA 1.312 64.399 63.100 -0.021 0.000 0.889 283 P CB 0.005 31.666 31.700 -0.065 0.000 0.790 284 M N -1.142 118.484 119.600 0.044 0.000 2.149 284 M HA -0.104 4.375 4.480 -0.000 0.000 0.261 284 M C 2.117 178.469 176.300 0.087 0.000 1.064 284 M CA 1.911 57.242 55.300 0.052 0.000 1.102 284 M CB -2.024 30.573 32.600 -0.006 0.000 1.369 284 M HN -0.100 nan 8.290 nan 0.000 0.408 285 A N -0.726 122.150 122.820 0.094 0.000 1.877 285 A HA -0.220 4.099 4.320 -0.000 0.000 0.216 285 A C 2.182 179.835 177.584 0.116 0.000 1.186 285 A CA 1.479 53.572 52.037 0.093 0.000 0.620 285 A CB -1.210 17.841 19.000 0.086 0.000 0.822 285 A HN 0.491 nan 8.150 nan 0.000 0.443 286 Y N 0.527 120.835 120.300 0.012 0.000 2.128 286 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 286 Y C 2.422 178.326 175.900 0.007 0.000 1.154 286 Y CA 2.068 60.171 58.100 0.006 0.000 1.149 286 Y CB -0.439 38.013 38.460 -0.015 0.000 0.976 286 Y HN 0.065 nan 8.280 nan 0.000 0.505 287 V N 0.179 120.234 119.914 0.236 0.000 2.282 287 V HA -0.404 3.715 4.120 -0.000 0.000 0.249 287 V C 2.460 178.584 176.094 0.050 0.000 1.057 287 V CA 2.188 64.574 62.300 0.144 0.000 1.032 287 V CB -0.641 31.291 31.823 0.183 0.000 0.645 287 V HN 0.463 nan 8.190 nan 0.000 0.447 288 M N -0.711 118.919 119.600 0.050 0.000 2.067 288 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 288 M C 2.211 178.501 176.300 -0.017 0.000 1.069 288 M CA 1.760 57.074 55.300 0.023 0.000 1.117 288 M CB -1.240 31.383 32.600 0.038 0.000 1.334 288 M HN 0.445 nan 8.290 nan 0.000 0.407 289 E N -0.422 119.753 120.200 -0.043 0.000 2.051 289 E HA -0.226 4.123 4.350 -0.000 0.000 0.192 289 E C 1.979 178.503 176.600 -0.126 0.000 0.991 289 E CA 1.125 57.477 56.400 -0.080 0.000 0.799 289 E CB -0.124 29.519 29.700 -0.094 0.000 0.748 289 E HN 0.215 nan 8.360 nan 0.000 0.449 290 K N 0.418 120.690 120.400 -0.212 0.000 2.280 290 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 290 K C 1.357 177.900 176.600 -0.094 0.000 1.047 290 K CA 0.938 57.097 56.287 -0.212 0.000 0.942 290 K CB 0.032 32.346 32.500 -0.311 0.000 0.739 290 K HN 0.089 nan 8.250 nan 0.000 0.457 291 A N -1.095 121.689 122.820 -0.059 0.000 2.308 291 A HA 0.386 4.706 4.320 -0.000 0.000 0.217 291 A C 1.025 178.595 177.584 -0.023 0.000 1.216 291 A CA 0.443 52.462 52.037 -0.029 0.000 0.864 291 A CB -0.147 18.845 19.000 -0.013 0.000 0.902 291 A HN 0.292 nan 8.150 nan 0.000 0.499 292 G N -1.796 106.986 108.800 -0.030 0.000 2.142 292 G HA2 0.102 4.062 3.960 -0.000 0.000 0.225 292 G HA3 0.102 4.062 3.960 -0.000 0.000 0.225 292 G C 0.515 175.411 174.900 -0.006 0.000 1.015 292 G CA 0.230 45.319 45.100 -0.018 0.000 0.716 292 G HN 1.404 nan 8.290 nan 0.000 0.508 293 G N -1.347 107.451 108.800 -0.004 0.000 3.140 293 G HA2 0.833 4.793 3.960 -0.000 0.000 0.271 293 G HA3 0.833 4.793 3.960 -0.000 0.000 0.271 293 G C -0.362 174.542 174.900 0.008 0.000 1.370 293 G CA -1.106 44.001 45.100 0.010 0.000 1.014 293 G HN 0.613 nan 8.290 nan 0.000 0.541 294 L N -0.518 120.716 121.223 0.017 0.000 2.313 294 L HA 0.803 5.143 4.340 -0.000 0.000 0.268 294 L C 0.021 176.903 176.870 0.019 0.000 1.010 294 L CA -1.067 53.779 54.840 0.010 0.000 0.814 294 L CB 2.302 44.363 42.059 0.004 0.000 1.304 294 L HN 0.672 nan 8.230 nan 0.000 0.441 295 A N 0.715 123.541 122.820 0.011 0.000 2.550 295 A HA 0.603 4.923 4.320 -0.000 0.000 0.282 295 A C -0.725 176.855 177.584 -0.006 0.000 1.071 295 A CA -0.328 51.721 52.037 0.019 0.000 0.838 295 A CB 1.556 20.579 19.000 0.039 0.000 1.361 295 A HN 0.579 nan 8.150 nan 0.000 0.408 296 T N -0.037 114.497 114.554 -0.033 0.000 2.901 296 T HA 0.580 4.930 4.350 -0.000 0.000 0.293 296 T C 1.280 175.919 174.700 -0.103 0.000 1.084 296 T CA 0.538 62.596 62.100 -0.070 0.000 1.008 296 T CB 1.533 70.340 68.868 -0.101 0.000 1.170 296 T HN 1.266 nan 8.240 nan 0.000 0.509 297 T N -0.541 113.936 114.554 -0.127 0.000 3.113 297 T HA 0.364 4.714 4.350 -0.000 0.000 0.256 297 T C 1.590 176.120 174.700 -0.283 0.000 1.131 297 T CA 1.241 63.252 62.100 -0.148 0.000 1.074 297 T CB -0.288 68.509 68.868 -0.118 0.000 0.944 297 T HN 1.578 nan 8.240 nan 0.000 0.516 298 G N 0.899 109.468 108.800 -0.385 0.000 2.307 298 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.210 298 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.210 298 G C 0.797 175.272 174.900 -0.707 0.000 1.005 298 G CA 0.375 44.988 45.100 -0.813 0.000 0.634 298 G HN 0.509 nan 8.290 nan 0.000 0.496 299 K N 0.777 120.940 120.400 -0.394 0.000 2.362 299 K HA 0.229 4.548 4.320 -0.000 0.000 0.203 299 K C 0.732 177.255 176.600 -0.130 0.000 1.198 299 K CA 1.069 57.221 56.287 -0.225 0.000 0.908 299 K CB 0.560 32.964 32.500 -0.161 0.000 1.236 299 K HN 0.644 nan 8.250 nan 0.000 0.487 300 E N -0.395 119.735 120.200 -0.115 0.000 2.369 300 E HA 0.556 4.906 4.350 -0.000 0.000 0.270 300 E C -1.376 175.186 176.600 -0.064 0.000 0.909 300 E CA -1.057 55.301 56.400 -0.070 0.000 0.775 300 E CB 1.786 31.455 29.700 -0.051 0.000 1.270 300 E HN 0.070 nan 8.360 nan 0.000 0.445 301 A N 1.617 124.414 122.820 -0.039 0.000 2.477 301 A HA 0.210 4.530 4.320 -0.000 0.000 0.246 301 A C 1.078 178.654 177.584 -0.014 0.000 1.078 301 A CA -0.476 51.546 52.037 -0.024 0.000 0.770 301 A CB 0.493 19.487 19.000 -0.010 0.000 1.011 301 A HN 0.539 nan 8.150 nan 0.000 0.494 302 V N 3.260 123.170 119.914 -0.006 0.000 2.343 302 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 302 V C 2.343 178.455 176.094 0.030 0.000 1.051 302 V CA 2.228 64.532 62.300 0.007 0.000 1.036 302 V CB -0.986 30.847 31.823 0.018 0.000 0.654 302 V HN 0.841 nan 8.190 nan 0.000 0.451 303 L N -0.230 121.023 121.223 0.049 0.000 2.191 303 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 303 L C 1.903 178.813 176.870 0.066 0.000 1.103 303 L CA 1.206 56.096 54.840 0.082 0.000 0.769 303 L CB -0.543 41.580 42.059 0.107 0.000 0.908 303 L HN 0.349 nan 8.230 nan 0.000 0.438 304 D N -0.070 120.353 120.400 0.037 0.000 2.340 304 D HA 0.154 4.794 4.640 -0.000 0.000 0.220 304 D C 0.904 177.210 176.300 0.011 0.000 1.039 304 D CA 0.268 54.283 54.000 0.025 0.000 0.866 304 D CB 0.278 41.087 40.800 0.015 0.000 0.913 304 D HN 0.245 nan 8.370 nan 0.000 0.523 305 I N 1.014 121.588 120.570 0.006 0.000 2.754 305 I HA -0.063 4.107 4.170 -0.000 0.000 0.285 305 I C 0.386 176.496 176.117 -0.012 0.000 1.166 305 I CA -0.091 61.205 61.300 -0.008 0.000 1.417 305 I CB 1.229 39.221 38.000 -0.014 0.000 1.382 305 I HN -0.337 nan 8.210 nan 0.000 0.588 306 V N 7.859 127.760 119.914 -0.021 0.000 2.288 306 V HA 0.191 4.311 4.120 -0.000 0.000 0.266 306 V C -1.824 174.246 176.094 -0.039 0.000 1.048 306 V CA -1.579 60.702 62.300 -0.031 0.000 0.842 306 V CB 0.374 32.180 31.823 -0.028 0.000 1.064 306 V HN 0.628 nan 8.190 nan 0.000 0.472 307 P HA 0.059 nan 4.420 nan 0.000 0.266 307 P C 0.625 177.891 177.300 -0.056 0.000 1.193 307 P CA 0.352 63.418 63.100 -0.056 0.000 0.770 307 P CB 0.837 32.495 31.700 -0.069 0.000 0.836 308 T N -2.815 111.708 114.554 -0.051 0.000 3.004 308 T HA 0.173 4.523 4.350 -0.000 0.000 0.266 308 T C 0.112 174.784 174.700 -0.047 0.000 0.986 308 T CA -0.097 61.976 62.100 -0.045 0.000 0.902 308 T CB 0.313 69.161 68.868 -0.033 0.000 1.118 308 T HN 0.483 nan 8.240 nan 0.000 0.522 309 D N 0.755 121.121 120.400 -0.057 0.000 2.859 309 D HA 0.232 4.871 4.640 -0.000 0.000 0.223 309 D C 0.962 177.198 176.300 -0.107 0.000 1.218 309 D CA -0.587 53.374 54.000 -0.065 0.000 0.850 309 D CB 2.447 43.226 40.800 -0.036 0.000 1.656 309 D HN 0.205 nan 8.370 nan 0.000 0.484 310 I N 0.412 120.877 120.570 -0.175 0.000 2.700 310 I HA -0.064 4.106 4.170 -0.000 0.000 0.261 310 I C 0.582 176.473 176.117 -0.377 0.000 1.219 310 I CA 1.054 62.180 61.300 -0.291 0.000 1.463 310 I CB -0.300 37.461 38.000 -0.398 0.000 1.092 310 I HN 0.260 nan 8.210 nan 0.000 0.452 311 H N 0.649 119.724 119.070 0.007 0.000 2.475 311 H HA 0.291 4.847 4.556 -0.000 0.000 0.276 311 H C 0.224 175.515 175.328 -0.061 0.000 1.126 311 H CA -0.514 55.533 56.048 -0.003 0.000 1.023 311 H CB 0.267 30.069 29.762 0.066 0.000 1.669 311 H HN 0.411 nan 8.280 nan 0.000 0.573 312 Q N 2.002 121.791 119.800 -0.019 0.000 2.330 312 Q HA 0.086 4.426 4.340 -0.000 0.000 0.279 312 Q C -0.346 175.610 176.000 -0.073 0.000 1.024 312 Q CA -0.100 55.679 55.803 -0.039 0.000 0.900 312 Q CB 0.755 29.461 28.738 -0.055 0.000 1.221 312 Q HN 0.449 nan 8.270 nan 0.000 0.396 313 R N 1.595 122.061 120.500 -0.057 0.000 2.573 313 R HA 0.793 5.133 4.340 -0.000 0.000 0.272 313 R C -1.056 175.204 176.300 -0.068 0.000 1.009 313 R CA -0.349 55.704 56.100 -0.078 0.000 1.059 313 R CB 1.702 31.964 30.300 -0.064 0.000 1.112 313 R HN 0.699 nan 8.270 nan 0.000 0.517 314 A N 2.049 124.825 122.820 -0.074 0.000 2.572 314 A HA 0.648 4.968 4.320 -0.000 0.000 0.295 314 A C -2.760 174.801 177.584 -0.039 0.000 1.072 314 A CA -1.753 50.253 52.037 -0.051 0.000 0.691 314 A CB 1.992 20.963 19.000 -0.050 0.000 1.291 314 A HN 0.410 nan 8.150 nan 0.000 0.404 315 P HA 0.707 nan 4.420 nan 0.000 0.286 315 P C -0.853 176.440 177.300 -0.011 0.000 1.261 315 P CA -0.294 62.808 63.100 0.004 0.000 0.821 315 P CB 1.293 32.985 31.700 -0.013 0.000 1.013 316 I N 1.871 122.449 120.570 0.013 0.000 2.913 316 I HA 0.558 4.728 4.170 -0.000 0.000 0.302 316 I C -1.791 174.316 176.117 -0.016 0.000 1.246 316 I CA -1.092 60.212 61.300 0.007 0.000 1.010 316 I CB 1.752 39.788 38.000 0.060 0.000 1.259 316 I HN 0.189 nan 8.210 nan 0.000 0.434 317 I N 7.085 127.643 120.570 -0.020 0.000 2.610 317 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 317 I C -1.432 174.700 176.117 0.025 0.000 1.163 317 I CA -0.459 60.820 61.300 -0.036 0.000 1.044 317 I CB 1.944 39.883 38.000 -0.100 0.000 1.251 317 I HN 0.444 nan 8.210 nan 0.000 0.424 318 L N 4.158 125.440 121.223 0.099 0.000 2.502 318 L HA 1.167 5.507 4.340 -0.000 0.000 0.253 318 L C -0.079 176.870 176.870 0.133 0.000 1.070 318 L CA -0.358 54.549 54.840 0.111 0.000 0.871 318 L CB 1.512 43.655 42.059 0.141 0.000 1.487 318 L HN 0.795 nan 8.230 nan 0.000 0.408 319 G N -0.858 108.002 108.800 0.100 0.000 2.293 319 G HA2 0.174 4.134 3.960 -0.000 0.000 0.282 319 G HA3 0.174 4.134 3.960 -0.000 0.000 0.282 319 G C -0.975 173.970 174.900 0.075 0.000 1.299 319 G CA -0.437 44.724 45.100 0.100 0.000 1.018 319 G HN 0.884 nan 8.290 nan 0.000 0.478 320 S N 2.164 117.915 115.700 0.084 0.000 2.554 320 S HA 0.264 4.734 4.470 -0.000 0.000 0.290 320 S C -1.005 173.634 174.600 0.066 0.000 1.309 320 S CA 0.489 58.732 58.200 0.072 0.000 1.047 320 S CB 1.251 64.503 63.200 0.087 0.000 0.828 320 S HN 0.465 nan 8.310 nan 0.000 0.509 321 P HA -0.145 nan 4.420 nan 0.000 0.212 321 P C 1.194 178.523 177.300 0.049 0.000 1.178 321 P CA 1.199 64.323 63.100 0.039 0.000 0.915 321 P CB 0.114 31.832 31.700 0.030 0.000 0.788 322 E N -0.523 119.715 120.200 0.063 0.000 2.085 322 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 322 E C 1.799 178.462 176.600 0.105 0.000 0.994 322 E CA 1.239 57.685 56.400 0.077 0.000 0.801 322 E CB -0.598 29.154 29.700 0.086 0.000 0.743 322 E HN 0.325 nan 8.360 nan 0.000 0.453 323 D N 0.364 120.849 120.400 0.142 0.000 2.104 323 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 323 D C 2.140 178.483 176.300 0.073 0.000 0.994 323 D CA 1.087 55.208 54.000 0.202 0.000 0.830 323 D CB -0.184 40.782 40.800 0.277 0.000 0.959 323 D HN 0.056 nan 8.370 nan 0.000 0.452 324 V N 1.179 121.111 119.914 0.029 0.000 2.427 324 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 324 V C 2.556 178.623 176.094 -0.044 0.000 1.051 324 V CA 1.642 63.915 62.300 -0.045 0.000 1.048 324 V CB -0.689 31.124 31.823 -0.016 0.000 0.666 324 V HN 0.199 nan 8.190 nan 0.000 0.456 325 T N -0.422 114.133 114.554 0.001 0.000 2.652 325 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 325 T C 1.895 176.603 174.700 0.014 0.000 1.039 325 T CA 1.934 64.040 62.100 0.010 0.000 1.153 325 T CB -0.252 68.632 68.868 0.026 0.000 0.863 325 T HN 0.626 nan 8.240 nan 0.000 0.428 326 E N 0.306 120.527 120.200 0.036 0.000 2.097 326 E HA -0.179 4.170 4.350 -0.000 0.000 0.196 326 E C 2.163 178.777 176.600 0.023 0.000 1.000 326 E CA 1.019 57.458 56.400 0.064 0.000 0.804 326 E CB -0.171 29.616 29.700 0.146 0.000 0.740 326 E HN 0.252 nan 8.360 nan 0.000 0.454 327 L N 0.923 122.068 121.223 -0.132 0.000 2.093 327 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 327 L C 2.096 178.980 176.870 0.023 0.000 1.085 327 L CA 1.397 56.089 54.840 -0.247 0.000 0.755 327 L CB -0.505 41.169 42.059 -0.641 0.000 0.904 327 L HN 0.219 nan 8.230 nan 0.000 0.435 328 L N -0.770 120.468 121.223 0.025 0.000 2.093 328 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 328 L C 2.460 179.394 176.870 0.106 0.000 1.085 328 L CA 1.198 56.087 54.840 0.083 0.000 0.755 328 L CB -0.455 41.607 42.059 0.005 0.000 0.904 328 L HN 0.323 nan 8.230 nan 0.000 0.435 329 E N 0.462 120.700 120.200 0.064 0.000 2.049 329 E HA -0.273 4.077 4.350 -0.000 0.000 0.198 329 E C 2.225 178.872 176.600 0.079 0.000 1.007 329 E CA 1.619 58.057 56.400 0.063 0.000 0.809 329 E CB -0.214 29.517 29.700 0.051 0.000 0.749 329 E HN 0.438 nan 8.360 nan 0.000 0.450 330 I N 0.107 120.713 120.570 0.060 0.000 2.208 330 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 330 I C 2.096 178.219 176.117 0.009 0.000 1.097 330 I CA 1.220 62.538 61.300 0.030 0.000 1.363 330 I CB -0.278 37.683 38.000 -0.065 0.000 1.051 330 I HN 0.153 nan 8.210 nan 0.000 0.413 331 Y N 0.753 121.039 120.300 -0.022 0.000 2.181 331 Y HA -0.292 4.258 4.550 -0.000 0.000 0.288 331 Y C 2.803 178.733 175.900 0.049 0.000 1.146 331 Y CA 1.435 59.523 58.100 -0.020 0.000 1.164 331 Y CB -0.283 38.145 38.460 -0.053 0.000 0.982 331 Y HN 0.165 nan 8.280 nan 0.000 0.515 332 Q N 0.481 120.393 119.800 0.188 0.000 2.050 332 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 332 Q C 2.286 178.351 176.000 0.108 0.000 0.980 332 Q CA 1.611 57.488 55.803 0.124 0.000 0.840 332 Q CB -0.590 28.197 28.738 0.082 0.000 0.898 332 Q HN 0.486 nan 8.270 nan 0.000 0.424 333 K N 0.211 120.679 120.400 0.114 0.000 2.089 333 K HA -0.200 4.119 4.320 -0.000 0.000 0.210 333 K C 1.136 177.757 176.600 0.035 0.000 1.048 333 K CA 1.536 57.869 56.287 0.076 0.000 0.926 333 K CB -0.226 32.341 32.500 0.112 0.000 0.714 333 K HN 0.419 nan 8.250 nan 0.000 0.448 334 H N -0.494 118.561 119.070 -0.025 0.000 2.592 334 H HA 0.238 4.794 4.556 -0.000 0.000 0.291 334 H C 0.216 175.549 175.328 0.008 0.000 1.052 334 H CA 0.001 56.032 56.048 -0.028 0.000 1.175 334 H CB 0.323 30.037 29.762 -0.081 0.000 1.378 334 H HN 0.272 nan 8.280 nan 0.000 0.576 335 A N 0.000 122.883 122.820 0.105 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 52.085 52.037 0.079 0.000 0.836 335 A CB 0.000 19.059 19.000 0.098 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486