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 2f3d_1_A DATA FIRST_RESID 10 DATA SEQUENCE DVTLTRFVME EGRKARGTGE MTQLLNSLCT AVKAISTAVR KAGIAHLYGI DATA SEQUENCE AGSTNVTGDQ VKKLDVLSND LVINVLKSSF ATCVLVSEED KNAIIVEPEK DATA SEQUENCE RGKYVVCFDP LDGSSNIDCL VSIGTIFGIY RKNSTDEPSE KDALQPGRNL DATA SEQUENCE VAAGYALYGS ATMLVLAMVN GVNCFMLDPA IGEFILVDRD VKIKKKGSIY DATA SEQUENCE SINEGYAKEF DPAITEYIQR KKFPPDNSAP YGARYVGSMV ADVHRTLVYG DATA SEQUENCE GIFMYPANKK SPKGKLRLLY ECNPMAYVME KAGGLATTGK EAVLDIVPTD DATA SEQUENCE IHQRAPIILG SPEDVTELLE IYQKHAAK 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.340 176.300 0.067 0.000 2.045 10 D CA 0.000 54.026 54.000 0.043 0.000 0.868 10 D CB 0.000 40.820 40.800 0.034 0.000 0.688 11 V N 2.707 122.672 119.914 0.085 0.000 2.347 11 V HA 0.472 4.592 4.120 -0.000 0.000 0.280 11 V C 0.750 176.960 176.094 0.194 0.000 1.021 11 V CA -0.180 62.203 62.300 0.138 0.000 0.847 11 V CB 1.146 33.063 31.823 0.157 0.000 0.990 11 V HN 0.354 nan 8.190 nan 0.000 0.444 12 T N 2.386 117.054 114.554 0.191 0.000 2.913 12 T HA 0.346 4.696 4.350 -0.000 0.000 0.287 12 T C 0.974 175.823 174.700 0.247 0.000 1.008 12 T CA -0.501 61.723 62.100 0.208 0.000 1.067 12 T CB 1.378 70.327 68.868 0.136 0.000 0.996 12 T HN 0.319 nan 8.240 nan 0.000 0.513 13 L N 2.087 123.408 121.223 0.163 0.000 2.083 13 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 13 L C 2.555 179.415 176.870 -0.018 0.000 1.083 13 L CA 2.024 56.764 54.840 -0.167 0.000 0.752 13 L CB -1.510 40.226 42.059 -0.539 0.000 0.899 13 L HN 0.971 nan 8.230 nan 0.000 0.433 14 T N -0.289 114.285 114.554 0.035 0.000 2.746 14 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 14 T C 2.031 176.762 174.700 0.052 0.000 1.039 14 T CA 1.556 63.672 62.100 0.028 0.000 1.142 14 T CB -0.254 68.637 68.868 0.038 0.000 0.866 14 T HN 0.332 nan 8.240 nan 0.000 0.444 15 R N -0.065 120.493 120.500 0.095 0.000 2.066 15 R HA -0.045 4.294 4.340 -0.000 0.000 0.232 15 R C 2.286 178.657 176.300 0.117 0.000 1.131 15 R CA 1.182 57.339 56.100 0.094 0.000 0.955 15 R CB -0.672 29.695 30.300 0.111 0.000 0.851 15 R HN 0.416 nan 8.270 nan 0.000 0.432 16 F N 1.320 121.299 119.950 0.048 0.000 2.065 16 F HA -0.262 4.264 4.527 -0.000 0.000 0.298 16 F C 2.146 177.953 175.800 0.012 0.000 1.112 16 F CA 1.895 59.940 58.000 0.074 0.000 1.212 16 F CB -0.510 38.603 39.000 0.189 0.000 0.975 16 F HN -0.196 nan 8.300 nan 0.000 0.476 17 V N 0.247 120.195 119.914 0.056 0.000 2.343 17 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 17 V C 2.299 178.324 176.094 -0.116 0.000 1.051 17 V CA 2.114 64.371 62.300 -0.073 0.000 1.036 17 V CB -0.700 31.097 31.823 -0.044 0.000 0.654 17 V HN 0.492 nan 8.190 nan 0.000 0.451 18 M N 0.360 119.919 119.600 -0.068 0.000 2.099 18 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 18 M C 2.115 178.367 176.300 -0.079 0.000 1.067 18 M CA 1.983 57.248 55.300 -0.058 0.000 1.124 18 M CB -0.668 31.917 32.600 -0.026 0.000 1.353 18 M HN 0.400 nan 8.290 nan 0.000 0.410 19 E N -0.726 119.419 120.200 -0.092 0.000 2.153 19 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 19 E C 1.770 178.276 176.600 -0.156 0.000 0.988 19 E CA 1.513 57.853 56.400 -0.100 0.000 0.811 19 E CB -0.083 29.568 29.700 -0.082 0.000 0.746 19 E HN 0.575 nan 8.360 nan 0.000 0.466 20 E N -0.567 119.477 120.200 -0.260 0.000 2.208 20 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 20 E C 1.726 178.234 176.600 -0.152 0.000 0.988 20 E CA 1.246 57.479 56.400 -0.279 0.000 0.828 20 E CB -0.285 29.133 29.700 -0.471 0.000 0.763 20 E HN 0.336 nan 8.360 nan 0.000 0.478 21 G N -0.033 108.695 108.800 -0.120 0.000 2.408 21 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.215 21 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.215 21 G C 1.564 176.435 174.900 -0.047 0.000 1.156 21 G CA 0.321 45.380 45.100 -0.069 0.000 0.793 21 G HN 0.149 nan 8.290 nan 0.000 0.535 22 R N 0.318 120.787 120.500 -0.051 0.000 2.148 22 R HA 0.063 4.403 4.340 -0.000 0.000 0.227 22 R C 2.403 178.684 176.300 -0.032 0.000 1.103 22 R CA 0.996 57.075 56.100 -0.034 0.000 0.983 22 R CB -0.084 30.197 30.300 -0.032 0.000 0.874 22 R HN 0.270 nan 8.270 nan 0.000 0.451 23 K N 0.036 120.408 120.400 -0.046 0.000 2.167 23 K HA 0.047 4.367 4.320 -0.000 0.000 0.203 23 K C 1.736 178.320 176.600 -0.027 0.000 1.052 23 K CA 1.050 57.314 56.287 -0.038 0.000 0.956 23 K CB 0.209 32.678 32.500 -0.052 0.000 0.735 23 K HN 0.086 nan 8.250 nan 0.000 0.451 24 A N 1.248 124.051 122.820 -0.029 0.000 2.251 24 A HA 0.041 4.361 4.320 -0.000 0.000 0.209 24 A C 0.542 178.125 177.584 -0.002 0.000 1.187 24 A CA -0.078 51.952 52.037 -0.012 0.000 0.823 24 A CB -0.117 18.876 19.000 -0.011 0.000 0.846 24 A HN 0.282 nan 8.150 nan 0.000 0.486 25 R N -0.607 119.890 120.500 -0.006 0.000 3.079 25 R HA -0.147 4.193 4.340 -0.000 0.000 0.254 25 R C 0.093 176.398 176.300 0.009 0.000 0.900 25 R CA 0.623 56.722 56.100 -0.001 0.000 0.641 25 R CB -2.238 28.062 30.300 0.001 0.000 1.307 25 R HN 0.742 nan 8.270 nan 0.000 0.477 26 G N 0.061 108.868 108.800 0.011 0.000 2.434 26 G HA2 0.386 4.346 3.960 -0.000 0.000 0.330 26 G HA3 0.386 4.346 3.960 -0.000 0.000 0.330 26 G C 1.048 175.963 174.900 0.026 0.000 1.155 26 G CA -0.157 44.959 45.100 0.028 0.000 0.917 26 G HN 0.513 nan 8.290 nan 0.000 0.493 27 T N -2.270 112.306 114.554 0.036 0.000 2.929 27 T HA 0.191 4.541 4.350 -0.000 0.000 0.271 27 T C 1.833 176.550 174.700 0.029 0.000 1.085 27 T CA 1.499 63.615 62.100 0.028 0.000 1.125 27 T CB -0.104 68.782 68.868 0.029 0.000 0.874 27 T HN 2.084 nan 8.240 nan 0.000 0.494 28 G N 1.422 110.247 108.800 0.043 0.000 2.255 28 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.196 28 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.196 28 G C 0.752 175.684 174.900 0.053 0.000 0.998 28 G CA 0.443 45.563 45.100 0.033 0.000 0.656 28 G HN 0.675 nan 8.290 nan 0.000 0.490 29 E N -0.176 120.085 120.200 0.102 0.000 2.208 29 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 29 E C 2.279 178.953 176.600 0.124 0.000 0.988 29 E CA 1.332 57.818 56.400 0.143 0.000 0.828 29 E CB -0.196 29.625 29.700 0.201 0.000 0.763 29 E HN 0.556 nan 8.360 nan 0.000 0.478 30 M N 1.966 121.634 119.600 0.113 0.000 2.099 30 M HA -0.068 4.412 4.480 -0.000 0.000 0.262 30 M C 2.054 178.267 176.300 -0.144 0.000 1.067 30 M CA 2.035 57.240 55.300 -0.158 0.000 1.124 30 M CB -0.646 31.875 32.600 -0.132 0.000 1.353 30 M HN -0.018 nan 8.290 nan 0.000 0.410 31 T N 0.312 114.825 114.554 -0.068 0.000 2.684 31 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 31 T C 1.751 176.407 174.700 -0.074 0.000 1.036 31 T CA 2.009 64.065 62.100 -0.072 0.000 1.148 31 T CB -0.356 68.485 68.868 -0.044 0.000 0.863 31 T HN 0.634 nan 8.240 nan 0.000 0.436 32 Q N 0.029 119.805 119.800 -0.040 0.000 2.167 32 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 32 Q C 2.243 178.203 176.000 -0.067 0.000 0.970 32 Q CA 0.866 56.652 55.803 -0.030 0.000 0.855 32 Q CB -0.219 28.532 28.738 0.022 0.000 0.911 32 Q HN 0.392 nan 8.270 nan 0.000 0.438 33 L N 0.313 121.480 121.223 -0.094 0.000 2.046 33 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 33 L C 1.846 178.584 176.870 -0.219 0.000 1.077 33 L CA 1.676 56.425 54.840 -0.151 0.000 0.747 33 L CB -0.473 41.460 42.059 -0.210 0.000 0.896 33 L HN 0.311 nan 8.230 nan 0.000 0.432 34 L N -0.436 120.652 121.223 -0.224 0.000 2.093 34 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 34 L C 2.324 179.055 176.870 -0.233 0.000 1.085 34 L CA 0.959 55.644 54.840 -0.259 0.000 0.755 34 L CB -0.791 41.144 42.059 -0.207 0.000 0.904 34 L HN 0.346 nan 8.230 nan 0.000 0.435 35 N N -0.306 118.299 118.700 -0.159 0.000 2.120 35 N HA -0.146 4.593 4.740 -0.000 0.000 0.188 35 N C 2.053 177.489 175.510 -0.123 0.000 1.024 35 N CA 1.501 54.479 53.050 -0.119 0.000 0.852 35 N CB -0.288 38.158 38.487 -0.070 0.000 1.003 35 N HN 0.150 nan 8.380 nan 0.000 0.424 36 S N 0.996 116.616 115.700 -0.134 0.000 2.368 36 S HA 0.020 4.490 4.470 -0.000 0.000 0.225 36 S C 2.099 176.589 174.600 -0.184 0.000 1.030 36 S CA 0.595 58.713 58.200 -0.136 0.000 0.999 36 S CB -0.216 62.903 63.200 -0.135 0.000 0.844 36 S HN 0.252 nan 8.310 nan 0.000 0.459 37 L N 0.668 121.728 121.223 -0.272 0.000 2.046 37 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 37 L C 2.570 179.279 176.870 -0.268 0.000 1.077 37 L CA 0.887 55.513 54.840 -0.358 0.000 0.747 37 L CB -0.694 40.995 42.059 -0.617 0.000 0.896 37 L HN 0.422 nan 8.230 nan 0.000 0.432 38 C N -0.741 118.407 119.300 -0.253 0.000 2.413 38 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 38 C C 2.926 177.946 174.990 0.051 0.000 1.248 38 C CA 1.421 60.337 59.018 -0.171 0.000 1.742 38 C CB -0.948 26.687 27.740 -0.176 0.000 2.017 38 C HN 0.529 nan 8.230 nan 0.000 0.481 39 T N 1.081 115.633 114.554 -0.004 0.000 2.777 39 T HA -0.096 4.253 4.350 -0.000 0.000 0.266 39 T C 2.129 176.835 174.700 0.010 0.000 1.040 39 T CA 1.613 63.725 62.100 0.020 0.000 1.141 39 T CB -0.403 68.454 68.868 -0.018 0.000 0.868 39 T HN 0.644 nan 8.240 nan 0.000 0.444 40 A N 0.968 123.765 122.820 -0.039 0.000 1.902 40 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 40 A C 2.573 180.173 177.584 0.026 0.000 1.181 40 A CA 1.293 53.304 52.037 -0.044 0.000 0.623 40 A CB -1.021 17.910 19.000 -0.116 0.000 0.818 40 A HN 0.350 nan 8.150 nan 0.000 0.443 41 V N 0.190 120.150 119.914 0.076 0.000 2.343 41 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 41 V C 2.458 178.721 176.094 0.282 0.000 1.051 41 V CA 2.353 64.794 62.300 0.236 0.000 1.036 41 V CB -0.633 31.336 31.823 0.242 0.000 0.654 41 V HN 0.544 nan 8.190 nan 0.000 0.451 42 K N 0.073 120.616 120.400 0.238 0.000 2.057 42 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 42 K C 2.317 178.931 176.600 0.023 0.000 1.050 42 K CA 1.382 57.738 56.287 0.116 0.000 0.935 42 K CB -0.374 32.163 32.500 0.063 0.000 0.715 42 K HN 0.472 nan 8.250 nan 0.000 0.439 43 A N 1.512 124.339 122.820 0.012 0.000 1.902 43 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 43 A C 2.098 179.641 177.584 -0.068 0.000 1.181 43 A CA 1.244 53.263 52.037 -0.030 0.000 0.623 43 A CB -0.537 18.446 19.000 -0.028 0.000 0.818 43 A HN 0.163 nan 8.150 nan 0.000 0.443 44 I N -0.915 119.612 120.570 -0.072 0.000 2.252 44 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 44 I C 2.828 178.713 176.117 -0.386 0.000 1.102 44 I CA 1.417 62.606 61.300 -0.186 0.000 1.385 44 I CB -0.305 37.618 38.000 -0.130 0.000 1.064 44 I HN 0.410 nan 8.210 nan 0.000 0.414 45 S N 0.369 115.866 115.700 -0.339 0.000 2.359 45 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 45 S C 2.088 176.574 174.600 -0.191 0.000 1.035 45 S CA 2.362 60.363 58.200 -0.332 0.000 1.018 45 S CB -0.370 62.844 63.200 0.024 0.000 0.876 45 S HN 0.438 nan 8.310 nan 0.000 0.448 46 T N 2.043 116.524 114.554 -0.123 0.000 2.720 46 T HA -0.017 4.333 4.350 -0.000 0.000 0.268 46 T C 2.067 176.702 174.700 -0.108 0.000 1.037 46 T CA 1.382 63.425 62.100 -0.095 0.000 1.144 46 T CB -0.740 68.084 68.868 -0.074 0.000 0.864 46 T HN 0.538 nan 8.240 nan 0.000 0.444 47 A N 0.950 123.694 122.820 -0.127 0.000 1.898 47 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 47 A C 2.600 180.106 177.584 -0.131 0.000 1.181 47 A CA 1.227 53.192 52.037 -0.120 0.000 0.620 47 A CB -0.985 17.949 19.000 -0.111 0.000 0.819 47 A HN 0.351 nan 8.150 nan 0.000 0.442 48 V N -0.153 119.656 119.914 -0.175 0.000 2.343 48 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 48 V C 2.531 178.588 176.094 -0.063 0.000 1.051 48 V CA 2.215 64.435 62.300 -0.134 0.000 1.036 48 V CB -0.780 30.881 31.823 -0.270 0.000 0.654 48 V HN 0.451 nan 8.190 nan 0.000 0.451 49 R N 0.840 121.296 120.500 -0.074 0.000 2.328 49 R HA -0.076 4.264 4.340 -0.000 0.000 0.207 49 R C 1.483 177.756 176.300 -0.046 0.000 1.056 49 R CA 0.862 56.941 56.100 -0.035 0.000 1.016 49 R CB -0.242 30.038 30.300 -0.034 0.000 0.872 49 R HN 0.771 nan 8.270 nan 0.000 0.471 50 K N -3.059 117.292 120.400 -0.082 0.000 2.665 50 K HA 0.410 4.730 4.320 -0.000 0.000 0.194 50 K C 1.033 177.514 176.600 -0.199 0.000 1.135 50 K CA 0.326 56.544 56.287 -0.116 0.000 1.089 50 K CB 0.544 32.981 32.500 -0.105 0.000 0.817 50 K HN -0.066 nan 8.250 nan 0.000 0.506 51 A N 1.675 124.359 122.820 -0.226 0.000 1.884 51 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 51 A C 2.313 179.442 177.584 -0.760 0.000 1.197 51 A CA 2.268 54.062 52.037 -0.405 0.000 0.637 51 A CB -1.477 17.349 19.000 -0.292 0.000 0.827 51 A HN 0.541 nan 8.150 nan 0.000 0.450 52 G N -0.210 107.984 108.800 -1.010 0.000 2.469 52 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 52 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 52 G C 1.502 176.087 174.900 -0.525 0.000 1.136 52 G CA 1.217 45.791 45.100 -0.877 0.000 0.759 52 G HN 0.533 nan 8.290 nan 0.000 0.562 53 I N 1.112 121.439 120.570 -0.405 0.000 2.394 53 I HA -0.079 4.090 4.170 -0.000 0.000 0.251 53 I C 2.904 178.710 176.117 -0.519 0.000 1.136 53 I CA 0.929 61.995 61.300 -0.389 0.000 1.425 53 I CB -0.061 37.803 38.000 -0.226 0.000 1.079 53 I HN 0.234 nan 8.210 nan 0.000 0.425 54 A N -0.988 121.595 122.820 -0.395 0.000 2.278 54 A HA -0.007 4.313 4.320 -0.000 0.000 0.212 54 A C 0.492 177.966 177.584 -0.183 0.000 1.213 54 A CA -0.017 51.868 52.037 -0.254 0.000 0.840 54 A CB -0.618 18.287 19.000 -0.158 0.000 0.866 54 A HN 0.573 nan 8.150 nan 0.000 0.489 55 H N -1.545 117.423 119.070 -0.170 0.000 2.756 55 H HA -0.134 4.421 4.556 -0.000 0.000 0.315 55 H C 0.385 175.642 175.328 -0.118 0.000 1.210 55 H CA 1.065 57.035 56.048 -0.131 0.000 1.150 55 H CB -1.897 27.826 29.762 -0.065 0.000 1.463 55 H HN 0.525 nan 8.280 nan 0.000 0.427 56 L N -0.590 120.538 121.223 -0.158 0.000 2.607 56 L HA 0.139 4.479 4.340 -0.000 0.000 0.228 56 L C 0.816 177.733 176.870 0.080 0.000 1.123 56 L CA 0.223 55.025 54.840 -0.064 0.000 0.890 56 L CB 0.162 42.158 42.059 -0.105 0.000 1.103 56 L HN 0.208 nan 8.230 nan 0.000 0.468 57 Y N 0.393 120.712 120.300 0.033 0.000 2.313 57 Y HA 0.550 5.100 4.550 -0.000 0.000 0.332 57 Y C 0.995 176.918 175.900 0.038 0.000 1.071 57 Y CA -0.576 57.542 58.100 0.030 0.000 1.169 57 Y CB 1.534 40.009 38.460 0.026 0.000 1.192 57 Y HN 0.087 nan 8.280 nan 0.000 0.487 58 G N 2.266 111.182 108.800 0.193 0.000 2.347 58 G HA2 0.028 3.988 3.960 -0.000 0.000 0.477 58 G HA3 0.028 3.988 3.960 -0.000 0.000 0.477 58 G C -1.261 173.687 174.900 0.080 0.000 1.349 58 G CA -0.928 44.240 45.100 0.113 0.000 1.000 58 G HN 0.830 nan 8.290 nan 0.000 0.605 59 I N -1.296 119.308 120.570 0.056 0.000 2.662 59 I HA 0.694 4.864 4.170 -0.000 0.000 0.291 59 I C 1.221 177.361 176.117 0.038 0.000 1.046 59 I CA -0.166 61.160 61.300 0.043 0.000 1.361 59 I CB 1.625 39.645 38.000 0.032 0.000 1.429 59 I HN 1.006 nan 8.210 nan 0.000 0.558 60 A N 3.364 126.202 122.820 0.031 0.000 2.044 60 A HA 0.440 4.760 4.320 -0.000 0.000 0.213 60 A C 1.685 179.280 177.584 0.018 0.000 1.169 60 A CA 0.633 52.686 52.037 0.025 0.000 0.724 60 A CB -0.438 18.576 19.000 0.024 0.000 0.840 60 A HN 1.664 nan 8.150 nan 0.000 0.463 61 G N -0.936 107.874 108.800 0.017 0.000 2.143 61 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.175 61 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.175 61 G C 0.124 175.029 174.900 0.009 0.000 1.004 61 G CA 0.461 45.568 45.100 0.012 0.000 0.671 61 G HN 1.660 nan 8.290 nan 0.000 0.512 62 S N -1.164 114.541 115.700 0.008 0.000 2.618 62 S HA 0.868 5.338 4.470 -0.000 0.000 0.277 62 S C -0.732 173.868 174.600 -0.001 0.000 1.138 62 S CA -0.117 58.084 58.200 0.002 0.000 0.844 62 S CB 2.641 65.841 63.200 -0.000 0.000 1.127 62 S HN 0.697 nan 8.310 nan 0.000 0.474 63 T N 2.537 117.086 114.554 -0.008 0.000 2.841 63 T HA 0.550 4.900 4.350 -0.000 0.000 0.285 63 T C -0.281 174.400 174.700 -0.031 0.000 0.991 63 T CA -0.780 61.312 62.100 -0.014 0.000 0.966 63 T CB 0.978 69.840 68.868 -0.009 0.000 0.962 63 T HN 0.851 nan 8.240 nan 0.000 0.438 64 N N 1.415 120.087 118.700 -0.046 0.000 2.347 64 N HA 0.204 4.943 4.740 -0.000 0.000 0.253 64 N C 1.464 176.909 175.510 -0.107 0.000 1.274 64 N CA -0.801 52.197 53.050 -0.088 0.000 0.941 64 N CB 0.056 38.476 38.487 -0.112 0.000 1.200 64 N HN 0.231 nan 8.380 nan 0.000 0.514 65 V N -0.097 119.707 119.914 -0.182 0.000 2.324 65 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 65 V C 2.033 178.054 176.094 -0.123 0.000 1.060 65 V CA 3.142 65.338 62.300 -0.174 0.000 1.042 65 V CB -1.525 30.119 31.823 -0.298 0.000 0.650 65 V HN 0.982 nan 8.190 nan 0.000 0.450 66 T N -2.438 112.033 114.554 -0.137 0.000 2.977 66 T HA 0.128 4.478 4.350 -0.000 0.000 0.271 66 T C 1.654 176.338 174.700 -0.027 0.000 1.105 66 T CA 1.368 63.437 62.100 -0.051 0.000 1.116 66 T CB -0.139 68.723 68.868 -0.010 0.000 0.878 66 T HN 1.626 nan 8.240 nan 0.000 0.509 67 G N 0.934 109.714 108.800 -0.034 0.000 2.179 67 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.220 67 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.220 67 G C -0.412 174.488 174.900 -0.001 0.000 0.990 67 G CA -0.104 44.988 45.100 -0.013 0.000 0.646 67 G HN 0.583 nan 8.290 nan 0.000 0.517 68 D N 0.411 120.809 120.400 -0.003 0.000 2.339 68 D HA 0.442 5.082 4.640 -0.000 0.000 0.245 68 D C 0.627 176.932 176.300 0.008 0.000 1.115 68 D CA 0.128 54.135 54.000 0.012 0.000 0.917 68 D CB 1.054 41.864 40.800 0.017 0.000 1.192 68 D HN 0.289 nan 8.370 nan 0.000 0.428 69 Q N 1.105 120.916 119.800 0.018 0.000 2.307 69 Q HA 0.242 4.582 4.340 -0.000 0.000 0.259 69 Q C -1.123 174.888 176.000 0.019 0.000 0.998 69 Q CA -0.439 55.374 55.803 0.017 0.000 0.923 69 Q CB 0.752 29.504 28.738 0.023 0.000 1.196 69 Q HN 0.165 nan 8.270 nan 0.000 0.416 70 V N 4.847 124.769 119.914 0.013 0.000 2.637 70 V HA 0.143 4.263 4.120 -0.000 0.000 0.296 70 V C 0.151 176.262 176.094 0.028 0.000 1.046 70 V CA -0.095 62.215 62.300 0.017 0.000 1.066 70 V CB 0.805 32.633 31.823 0.009 0.000 0.968 70 V HN 0.699 nan 8.190 nan 0.000 0.483 71 K N 3.035 123.458 120.400 0.037 0.000 2.185 71 K HA 0.472 4.792 4.320 -0.000 0.000 0.240 71 K C 0.885 177.518 176.600 0.054 0.000 0.983 71 K CA -0.731 55.586 56.287 0.051 0.000 0.873 71 K CB 0.990 33.527 32.500 0.062 0.000 1.118 71 K HN 0.399 nan 8.250 nan 0.000 0.441 72 K N 0.410 120.849 120.400 0.066 0.000 2.057 72 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 72 K C 1.715 178.347 176.600 0.053 0.000 1.049 72 K CA 1.231 57.552 56.287 0.056 0.000 0.931 72 K CB -0.126 32.411 32.500 0.061 0.000 0.714 72 K HN 0.350 nan 8.250 nan 0.000 0.440 73 L N 1.179 122.446 121.223 0.073 0.000 2.191 73 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 73 L C 1.652 178.556 176.870 0.056 0.000 1.103 73 L CA 0.979 55.856 54.840 0.061 0.000 0.769 73 L CB -0.275 41.840 42.059 0.093 0.000 0.908 73 L HN 0.207 nan 8.230 nan 0.000 0.438 74 D N -0.638 119.799 120.400 0.061 0.000 2.097 74 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 74 D C 2.268 178.600 176.300 0.053 0.000 0.989 74 D CA 1.185 55.221 54.000 0.059 0.000 0.827 74 D CB -0.173 40.654 40.800 0.046 0.000 0.966 74 D HN 0.118 nan 8.370 nan 0.000 0.456 75 V N 1.107 121.046 119.914 0.042 0.000 2.295 75 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 75 V C 2.484 178.598 176.094 0.034 0.000 1.049 75 V CA 1.088 63.409 62.300 0.036 0.000 1.024 75 V CB -0.511 31.328 31.823 0.027 0.000 0.648 75 V HN 0.126 nan 8.190 nan 0.000 0.447 76 L N 1.280 122.518 121.223 0.026 0.000 1.989 76 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 76 L C 2.755 179.634 176.870 0.015 0.000 1.071 76 L CA 2.674 57.521 54.840 0.012 0.000 0.749 76 L CB -0.898 41.160 42.059 -0.002 0.000 0.890 76 L HN 0.524 nan 8.230 nan 0.000 0.431 77 S N -0.810 114.907 115.700 0.029 0.000 2.368 77 S HA -0.247 4.223 4.470 -0.000 0.000 0.225 77 S C 1.963 176.602 174.600 0.064 0.000 1.030 77 S CA 1.410 59.636 58.200 0.042 0.000 0.999 77 S CB -1.160 62.087 63.200 0.078 0.000 0.844 77 S HN 0.612 nan 8.310 nan 0.000 0.459 78 N N 2.195 120.955 118.700 0.100 0.000 2.069 78 N HA -0.128 4.612 4.740 -0.000 0.000 0.191 78 N C 1.261 176.832 175.510 0.100 0.000 1.031 78 N CA 1.876 55.024 53.050 0.164 0.000 0.852 78 N CB -0.593 37.977 38.487 0.138 0.000 1.018 78 N HN 0.349 nan 8.380 nan 0.000 0.423 79 D N -0.043 120.388 120.400 0.051 0.000 2.117 79 D HA -0.110 4.529 4.640 -0.000 0.000 0.197 79 D C 2.029 178.321 176.300 -0.012 0.000 0.987 79 D CA 0.649 54.662 54.000 0.022 0.000 0.829 79 D CB -0.301 40.506 40.800 0.012 0.000 0.961 79 D HN 0.315 nan 8.370 nan 0.000 0.460 80 L N 0.140 121.349 121.223 -0.024 0.000 1.994 80 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 80 L C 2.548 179.354 176.870 -0.107 0.000 1.071 80 L CA 0.709 55.516 54.840 -0.054 0.000 0.745 80 L CB -0.379 41.652 42.059 -0.046 0.000 0.892 80 L HN -0.043 nan 8.230 nan 0.000 0.431 81 V N 0.168 119.989 119.914 -0.155 0.000 2.295 81 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 81 V C 2.309 178.202 176.094 -0.335 0.000 1.049 81 V CA 1.924 64.016 62.300 -0.347 0.000 1.024 81 V CB -0.358 31.064 31.823 -0.667 0.000 0.648 81 V HN 0.311 nan 8.190 nan 0.000 0.447 82 I N 0.401 120.865 120.570 -0.176 0.000 2.127 82 I HA -0.268 3.902 4.170 -0.000 0.000 0.241 82 I C 2.331 178.401 176.117 -0.078 0.000 1.075 82 I CA 2.039 63.306 61.300 -0.055 0.000 1.334 82 I CB -0.588 37.455 38.000 0.072 0.000 1.040 82 I HN 0.356 nan 8.210 nan 0.000 0.405 83 N N 0.454 119.110 118.700 -0.073 0.000 2.120 83 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 83 N C 1.834 177.280 175.510 -0.108 0.000 1.024 83 N CA 1.730 54.733 53.050 -0.078 0.000 0.852 83 N CB -0.412 38.040 38.487 -0.058 0.000 1.003 83 N HN 0.396 nan 8.380 nan 0.000 0.424 84 V N -1.432 118.409 119.914 -0.123 0.000 2.548 84 V HA -0.030 4.090 4.120 -0.000 0.000 0.249 84 V C 1.786 177.789 176.094 -0.153 0.000 1.055 84 V CA 1.301 63.523 62.300 -0.131 0.000 1.065 84 V CB -0.752 30.991 31.823 -0.134 0.000 0.681 84 V HN 0.210 nan 8.190 nan 0.000 0.462 85 L N -0.542 120.579 121.223 -0.171 0.000 2.179 85 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 85 L C 2.822 179.606 176.870 -0.144 0.000 1.096 85 L CA 1.472 56.218 54.840 -0.156 0.000 0.779 85 L CB -0.474 41.489 42.059 -0.160 0.000 0.922 85 L HN 0.262 nan 8.230 nan 0.000 0.443 86 K N 0.016 120.324 120.400 -0.154 0.000 2.148 86 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 86 K C 2.039 178.407 176.600 -0.386 0.000 1.050 86 K CA 1.602 57.769 56.287 -0.200 0.000 0.942 86 K CB -0.029 32.381 32.500 -0.149 0.000 0.724 86 K HN 0.313 nan 8.250 nan 0.000 0.446 87 S N 0.022 115.513 115.700 -0.347 0.000 2.593 87 S HA -0.017 4.453 4.470 -0.000 0.000 0.217 87 S C 1.671 176.058 174.600 -0.354 0.000 0.966 87 S CA 0.475 58.391 58.200 -0.472 0.000 0.914 87 S CB 0.151 63.222 63.200 -0.215 0.000 0.776 87 S HN 0.210 nan 8.310 nan 0.000 0.523 88 S N 0.761 116.324 115.700 -0.227 0.000 2.496 88 S HA 0.144 4.614 4.470 -0.000 0.000 0.224 88 S C 0.547 175.214 174.600 0.112 0.000 0.996 88 S CA -0.217 57.961 58.200 -0.038 0.000 0.927 88 S CB -1.164 62.004 63.200 -0.053 0.000 0.774 88 S HN 0.442 nan 8.310 nan 0.000 0.524 89 F N 0.401 120.355 119.950 0.007 0.000 3.091 89 F HA -0.247 4.280 4.527 -0.000 0.000 0.288 89 F C 1.127 176.950 175.800 0.038 0.000 0.907 89 F CA 0.383 58.394 58.000 0.018 0.000 1.028 89 F CB -1.680 37.326 39.000 0.010 0.000 1.022 89 F HN 0.452 nan 8.300 nan 0.000 0.665 90 A N -1.487 121.426 122.820 0.157 0.000 2.600 90 A HA 0.467 4.786 4.320 -0.000 0.000 0.252 90 A C 0.827 178.537 177.584 0.209 0.000 1.200 90 A CA 0.643 52.801 52.037 0.202 0.000 0.981 90 A CB 0.317 19.442 19.000 0.208 0.000 1.207 90 A HN 0.418 nan 8.150 nan 0.000 0.577 91 T N -3.573 111.052 114.554 0.118 0.000 2.924 91 T HA 0.478 4.828 4.350 -0.000 0.000 0.291 91 T C 0.611 175.355 174.700 0.072 0.000 1.045 91 T CA -0.024 62.144 62.100 0.114 0.000 1.015 91 T CB 1.480 70.398 68.868 0.084 0.000 1.103 91 T HN 0.757 nan 8.240 nan 0.000 0.496 92 C N 0.280 119.624 119.300 0.073 0.000 3.480 92 C HA 0.665 5.125 4.460 -0.000 0.000 0.480 92 C C -0.152 174.869 174.990 0.051 0.000 1.410 92 C CA -0.363 58.684 59.018 0.049 0.000 2.172 92 C CB -0.628 27.131 27.740 0.032 0.000 3.162 92 C HN 0.682 nan 8.230 nan 0.000 0.635 93 V N 2.310 122.268 119.914 0.073 0.000 2.733 93 V HA 0.559 4.678 4.120 -0.000 0.000 0.306 93 V C -0.971 175.190 176.094 0.110 0.000 1.084 93 V CA -0.212 62.131 62.300 0.072 0.000 0.905 93 V CB 1.820 33.676 31.823 0.054 0.000 1.010 93 V HN 0.383 nan 8.190 nan 0.000 0.424 94 L N 4.565 125.855 121.223 0.112 0.000 2.362 94 L HA 0.763 5.103 4.340 -0.000 0.000 0.275 94 L C -0.924 175.993 176.870 0.078 0.000 0.998 94 L CA -0.920 54.024 54.840 0.174 0.000 0.820 94 L CB 2.261 44.477 42.059 0.263 0.000 1.270 94 L HN 0.346 nan 8.230 nan 0.000 0.415 95 V N 1.741 121.665 119.914 0.017 0.000 2.407 95 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 95 V C -0.151 175.668 176.094 -0.457 0.000 1.018 95 V CA -0.240 61.991 62.300 -0.115 0.000 0.842 95 V CB 1.816 33.627 31.823 -0.020 0.000 0.996 95 V HN 0.829 nan 8.190 nan 0.000 0.426 96 S N 2.755 118.112 115.700 -0.573 0.000 2.532 96 S HA 0.363 4.833 4.470 -0.000 0.000 0.301 96 S C 0.826 175.036 174.600 -0.650 0.000 1.083 96 S CA -0.513 57.089 58.200 -0.996 0.000 1.025 96 S CB 1.948 64.619 63.200 -0.882 0.000 1.056 96 S HN 0.848 nan 8.310 nan 0.000 0.494 97 E N 1.433 121.036 120.200 -0.995 0.000 2.265 97 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 97 E C 0.329 176.755 176.600 -0.290 0.000 0.996 97 E CA 0.970 56.893 56.400 -0.796 0.000 0.832 97 E CB 0.162 29.412 29.700 -0.749 0.000 0.756 97 E HN 0.613 nan 8.360 nan 0.000 0.491 98 E N 0.818 120.876 120.200 -0.237 0.000 2.479 98 E HA 0.069 4.419 4.350 -0.000 0.000 0.193 98 E C -0.460 176.092 176.600 -0.080 0.000 1.049 98 E CA 0.227 56.557 56.400 -0.116 0.000 0.870 98 E CB 0.316 29.984 29.700 -0.053 0.000 0.944 98 E HN 0.178 nan 8.360 nan 0.000 0.492 99 D N 0.590 120.948 120.400 -0.070 0.000 2.502 99 D HA 0.075 4.715 4.640 -0.000 0.000 0.249 99 D C 0.930 177.274 176.300 0.074 0.000 1.092 99 D CA -0.309 53.687 54.000 -0.006 0.000 0.839 99 D CB 2.329 43.129 40.800 0.000 0.000 1.264 99 D HN -0.146 nan 8.370 nan 0.000 0.511 100 K N 2.116 122.534 120.400 0.031 0.000 2.044 100 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 100 K C 0.026 176.749 176.600 0.204 0.000 1.049 100 K CA 1.371 57.693 56.287 0.059 0.000 0.927 100 K CB 0.208 32.718 32.500 0.017 0.000 0.713 100 K HN 0.287 nan 8.250 nan 0.000 0.443 101 N N -1.128 117.646 118.700 0.123 0.000 2.402 101 N HA 0.361 5.101 4.740 -0.000 0.000 0.294 101 N C -1.479 174.065 175.510 0.056 0.000 1.203 101 N CA -0.364 52.740 53.050 0.090 0.000 0.838 101 N CB 1.728 40.246 38.487 0.051 0.000 1.306 101 N HN 0.263 nan 8.380 nan 0.000 0.510 102 A N 0.540 123.372 122.820 0.021 0.000 2.483 102 A HA 0.307 4.627 4.320 -0.000 0.000 0.238 102 A C -0.146 177.452 177.584 0.024 0.000 1.070 102 A CA 0.048 52.090 52.037 0.007 0.000 0.770 102 A CB -0.316 18.681 19.000 -0.004 0.000 1.008 102 A HN 0.621 nan 8.150 nan 0.000 0.497 103 I N 2.801 123.392 120.570 0.035 0.000 2.331 103 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 103 I C -0.516 175.627 176.117 0.042 0.000 0.998 103 I CA -0.417 60.909 61.300 0.043 0.000 1.267 103 I CB 1.085 39.123 38.000 0.064 0.000 1.386 103 I HN 0.376 nan 8.210 nan 0.000 0.476 104 I N 7.407 127.996 120.570 0.031 0.000 2.304 104 I HA 0.228 4.397 4.170 -0.000 0.000 0.291 104 I C 0.304 176.435 176.117 0.023 0.000 1.018 104 I CA -0.614 60.702 61.300 0.027 0.000 1.260 104 I CB 1.125 39.137 38.000 0.020 0.000 1.390 104 I HN 0.148 nan 8.210 nan 0.000 0.475 105 V N 6.554 126.482 119.914 0.023 0.000 2.637 105 V HA 0.022 4.142 4.120 -0.000 0.000 0.296 105 V C 0.909 177.011 176.094 0.013 0.000 1.046 105 V CA -0.725 61.581 62.300 0.010 0.000 1.066 105 V CB 0.454 32.279 31.823 0.004 0.000 0.968 105 V HN 0.866 nan 8.190 nan 0.000 0.483 106 E N 5.673 125.877 120.200 0.007 0.000 2.442 106 E HA 0.006 4.356 4.350 -0.000 0.000 0.262 106 E C -2.028 174.593 176.600 0.035 0.000 1.004 106 E CA -1.104 55.307 56.400 0.019 0.000 0.928 106 E CB 0.173 29.884 29.700 0.018 0.000 0.937 106 E HN 0.374 nan 8.360 nan 0.000 0.446 107 P HA -0.292 nan 4.420 nan 0.000 0.216 107 P C 1.193 178.538 177.300 0.076 0.000 1.154 107 P CA 1.943 65.071 63.100 0.047 0.000 0.865 107 P CB 0.097 31.818 31.700 0.035 0.000 0.789 108 E N 0.197 120.449 120.200 0.087 0.000 2.070 108 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 108 E C 0.958 177.722 176.600 0.274 0.000 1.004 108 E CA 1.395 57.879 56.400 0.140 0.000 0.805 108 E CB -0.176 29.602 29.700 0.130 0.000 0.744 108 E HN 0.222 nan 8.360 nan 0.000 0.451 109 K N 0.327 120.855 120.400 0.213 0.000 2.437 109 K HA 0.172 4.492 4.320 -0.000 0.000 0.205 109 K C -0.094 176.581 176.600 0.126 0.000 1.026 109 K CA -0.269 56.124 56.287 0.177 0.000 1.153 109 K CB 0.504 32.842 32.500 -0.269 0.000 0.863 109 K HN -0.016 nan 8.250 nan 0.000 0.502 110 R N 0.772 121.354 120.500 0.138 0.000 2.490 110 R HA 0.224 4.564 4.340 -0.000 0.000 0.280 110 R C 0.457 176.823 176.300 0.111 0.000 1.077 110 R CA -0.118 56.037 56.100 0.091 0.000 1.065 110 R CB 1.049 31.385 30.300 0.060 0.000 1.003 110 R HN 0.150 nan 8.270 nan 0.000 0.470 111 G N 0.303 109.153 108.800 0.083 0.000 2.816 111 G HA2 0.241 4.201 3.960 -0.000 0.000 0.288 111 G HA3 0.241 4.201 3.960 -0.000 0.000 0.288 111 G C -0.207 174.694 174.900 0.001 0.000 1.334 111 G CA -0.738 44.406 45.100 0.073 0.000 0.978 111 G HN 0.627 nan 8.290 nan 0.000 0.493 112 K N -1.151 119.181 120.400 -0.114 0.000 2.404 112 K HA 0.220 4.540 4.320 -0.000 0.000 0.194 112 K C -0.744 175.670 176.600 -0.309 0.000 1.023 112 K CA -0.047 56.102 56.287 -0.230 0.000 1.094 112 K CB 0.091 32.400 32.500 -0.318 0.000 0.841 112 K HN 0.312 nan 8.250 nan 0.000 0.523 113 Y N 1.064 121.391 120.300 0.045 0.000 2.334 113 Y HA 0.302 4.852 4.550 -0.000 0.000 0.328 113 Y C 0.105 176.050 175.900 0.075 0.000 1.130 113 Y CA -1.204 56.929 58.100 0.056 0.000 1.163 113 Y CB 1.639 40.120 38.460 0.036 0.000 1.207 113 Y HN -0.283 nan 8.280 nan 0.000 0.471 114 V N 4.218 124.307 119.914 0.292 0.000 2.417 114 V HA 0.493 4.613 4.120 -0.000 0.000 0.291 114 V C -0.670 175.594 176.094 0.284 0.000 1.024 114 V CA -0.878 61.567 62.300 0.242 0.000 0.861 114 V CB 1.447 33.401 31.823 0.218 0.000 0.985 114 V HN 0.502 nan 8.190 nan 0.000 0.436 115 V N 3.606 123.672 119.914 0.253 0.000 2.487 115 V HA 0.423 4.542 4.120 -0.000 0.000 0.298 115 V C -0.280 176.026 176.094 0.353 0.000 1.028 115 V CA -0.494 61.977 62.300 0.284 0.000 0.860 115 V CB 1.691 33.657 31.823 0.238 0.000 0.991 115 V HN 0.952 nan 8.190 nan 0.000 0.427 116 C N 6.385 125.898 119.300 0.354 0.000 2.322 116 C HA 0.880 5.340 4.460 -0.000 0.000 0.324 116 C C -0.222 175.003 174.990 0.392 0.000 1.284 116 C CA -0.774 58.427 59.018 0.304 0.000 1.606 116 C CB -0.371 27.558 27.740 0.315 0.000 2.251 116 C HN 0.852 nan 8.230 nan 0.000 0.502 117 F N 0.492 120.557 119.950 0.191 0.000 2.645 117 F HA 0.709 5.236 4.527 -0.000 0.000 0.310 117 F C -1.000 174.802 175.800 0.002 0.000 1.102 117 F CA -1.124 56.973 58.000 0.161 0.000 0.952 117 F CB 1.146 40.230 39.000 0.140 0.000 1.326 117 F HN 0.314 nan 8.300 nan 0.000 0.456 118 D N 3.316 123.866 120.400 0.250 0.000 2.446 118 D HA 0.362 5.002 4.640 -0.000 0.000 0.251 118 D C -1.796 174.663 176.300 0.265 0.000 1.137 118 D CA -2.652 51.398 54.000 0.083 0.000 0.890 118 D CB 1.806 42.708 40.800 0.170 0.000 1.071 118 D HN 0.287 nan 8.370 nan 0.000 0.528 119 P HA -0.110 nan 4.420 nan 0.000 0.216 119 P C 0.236 177.672 177.300 0.226 0.000 1.153 119 P CA 0.500 63.788 63.100 0.314 0.000 0.858 119 P CB 0.802 32.680 31.700 0.297 0.000 0.789 120 L N -0.103 121.223 121.223 0.172 0.000 2.504 120 L HA 0.443 4.783 4.340 -0.000 0.000 0.265 120 L C -1.406 175.539 176.870 0.125 0.000 0.975 120 L CA -0.841 54.101 54.840 0.169 0.000 0.864 120 L CB 1.575 43.715 42.059 0.136 0.000 1.212 120 L HN -0.296 nan 8.230 nan 0.000 0.416 121 D N 3.366 123.838 120.400 0.121 0.000 2.177 121 D HA 0.676 5.316 4.640 -0.000 0.000 0.247 121 D C 0.745 177.079 176.300 0.057 0.000 1.063 121 D CA 0.838 54.883 54.000 0.076 0.000 0.867 121 D CB 1.412 42.240 40.800 0.048 0.000 1.168 121 D HN 0.852 nan 8.370 nan 0.000 0.445 122 G N 2.501 111.330 108.800 0.048 0.000 2.237 122 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.153 122 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.153 122 G C 1.035 175.960 174.900 0.042 0.000 1.039 122 G CA 0.406 45.526 45.100 0.034 0.000 0.719 122 G HN 0.545 nan 8.290 nan 0.000 0.491 123 S N 0.460 116.191 115.700 0.052 0.000 2.381 123 S HA -0.244 4.226 4.470 -0.000 0.000 0.230 123 S C 2.849 177.468 174.600 0.031 0.000 1.052 123 S CA 2.944 61.172 58.200 0.046 0.000 1.068 123 S CB -0.319 62.911 63.200 0.050 0.000 0.918 123 S HN 1.883 nan 8.310 nan 0.000 0.448 124 S N 0.639 116.364 115.700 0.042 0.000 2.500 124 S HA 0.052 4.522 4.470 -0.000 0.000 0.239 124 S C 1.413 176.017 174.600 0.008 0.000 0.989 124 S CA 0.943 59.164 58.200 0.035 0.000 0.951 124 S CB -0.436 62.804 63.200 0.067 0.000 0.759 124 S HN 0.570 nan 8.310 nan 0.000 0.523 125 N N 0.705 119.405 118.700 0.000 0.000 2.236 125 N HA 0.366 5.105 4.740 -0.000 0.000 0.196 125 N C 1.234 176.712 175.510 -0.054 0.000 1.114 125 N CA 0.084 53.120 53.050 -0.022 0.000 0.859 125 N CB -0.094 38.384 38.487 -0.014 0.000 0.982 125 N HN 0.448 nan 8.380 nan 0.000 0.493 126 I N 1.083 121.618 120.570 -0.059 0.000 2.099 126 I HA -0.279 3.891 4.170 -0.000 0.000 0.239 126 I C 1.368 177.281 176.117 -0.341 0.000 1.066 126 I CA 1.362 62.595 61.300 -0.111 0.000 1.324 126 I CB -0.115 37.855 38.000 -0.050 0.000 1.037 126 I HN -0.046 nan 8.210 nan 0.000 0.401 127 D N 0.409 120.592 120.400 -0.362 0.000 2.263 127 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 127 D C 1.868 177.948 176.300 -0.368 0.000 0.971 127 D CA 1.252 54.934 54.000 -0.531 0.000 0.867 127 D CB -0.338 40.295 40.800 -0.278 0.000 0.929 127 D HN 0.536 nan 8.370 nan 0.000 0.492 128 C N -0.785 118.393 119.300 -0.204 0.000 2.693 128 C HA 0.407 4.867 4.460 -0.000 0.000 0.286 128 C C 1.015 175.954 174.990 -0.085 0.000 1.277 128 C CA -0.689 58.261 59.018 -0.114 0.000 1.705 128 C CB -1.244 26.460 27.740 -0.060 0.000 1.879 128 C HN 0.169 nan 8.230 nan 0.000 0.607 129 L N -0.342 120.811 121.223 -0.117 0.000 4.232 129 L HA -0.155 4.185 4.340 -0.000 0.000 0.415 129 L C 0.512 177.380 176.870 -0.004 0.000 1.168 129 L CA 0.570 55.389 54.840 -0.035 0.000 0.966 129 L CB -2.364 39.701 42.059 0.010 0.000 2.052 129 L HN 0.462 nan 8.230 nan 0.000 0.887 130 V N -0.676 119.228 119.914 -0.017 0.000 2.953 130 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 130 V C 1.323 177.424 176.094 0.012 0.000 1.073 130 V CA -0.216 62.081 62.300 -0.004 0.000 1.064 130 V CB 1.704 33.518 31.823 -0.015 0.000 1.047 130 V HN 0.348 nan 8.190 nan 0.000 0.478 131 S N 3.994 119.701 115.700 0.011 0.000 2.558 131 S HA 0.235 4.705 4.470 -0.000 0.000 0.293 131 S C -0.098 174.517 174.600 0.027 0.000 1.292 131 S CA 0.183 58.398 58.200 0.024 0.000 1.063 131 S CB -0.332 62.862 63.200 -0.010 0.000 0.831 131 S HN 0.567 nan 8.310 nan 0.000 0.499 132 I N -1.206 119.416 120.570 0.087 0.000 3.343 132 I HA 1.043 5.213 4.170 -0.000 0.000 0.315 132 I C 0.234 176.423 176.117 0.121 0.000 1.153 132 I CA -1.238 60.128 61.300 0.110 0.000 0.952 132 I CB 1.939 40.038 38.000 0.165 0.000 1.287 132 I HN 0.684 nan 8.210 nan 0.000 0.472 133 G N 0.227 109.095 108.800 0.114 0.000 2.570 133 G HA2 0.603 4.563 3.960 -0.000 0.000 0.310 133 G HA3 0.603 4.563 3.960 -0.000 0.000 0.310 133 G C -1.726 173.232 174.900 0.098 0.000 1.266 133 G CA -0.443 44.586 45.100 -0.118 0.000 0.825 133 G HN 0.691 nan 8.290 nan 0.000 0.483 134 T N 0.509 115.080 114.554 0.028 0.000 2.921 134 T HA 0.641 4.991 4.350 -0.000 0.000 0.297 134 T C -0.630 174.199 174.700 0.216 0.000 1.013 134 T CA -0.145 62.074 62.100 0.199 0.000 0.990 134 T CB 1.322 70.358 68.868 0.279 0.000 1.023 134 T HN 0.488 nan 8.240 nan 0.000 0.447 135 I N 3.840 124.556 120.570 0.243 0.000 2.569 135 I HA 0.752 4.921 4.170 -0.000 0.000 0.296 135 I C -0.916 175.386 176.117 0.309 0.000 1.028 135 I CA -1.192 60.220 61.300 0.188 0.000 1.082 135 I CB 1.675 39.745 38.000 0.118 0.000 1.264 135 I HN 0.669 nan 8.210 nan 0.000 0.429 136 F N 2.202 122.245 119.950 0.155 0.000 2.631 136 F HA 0.940 5.467 4.527 -0.000 0.000 0.308 136 F C -0.483 175.351 175.800 0.057 0.000 1.097 136 F CA -0.925 57.160 58.000 0.142 0.000 0.952 136 F CB 1.676 40.723 39.000 0.078 0.000 1.307 136 F HN 0.440 nan 8.300 nan 0.000 0.450 137 G N 2.117 111.050 108.800 0.221 0.000 2.719 137 G HA2 0.670 4.630 3.960 -0.000 0.000 0.298 137 G HA3 0.670 4.630 3.960 -0.000 0.000 0.298 137 G C -1.916 172.952 174.900 -0.053 0.000 1.433 137 G CA -0.905 44.168 45.100 -0.045 0.000 1.034 137 G HN 0.800 nan 8.290 nan 0.000 0.517 138 I N 1.495 121.928 120.570 -0.228 0.000 2.406 138 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 138 I C -0.978 174.945 176.117 -0.323 0.000 0.999 138 I CA -0.833 60.373 61.300 -0.156 0.000 1.124 138 I CB 1.857 39.791 38.000 -0.109 0.000 1.289 138 I HN 0.374 nan 8.210 nan 0.000 0.441 139 Y N 4.046 124.412 120.300 0.110 0.000 2.587 139 Y HA 0.577 5.126 4.550 -0.000 0.000 0.337 139 Y C 0.082 176.110 175.900 0.213 0.000 1.065 139 Y CA -0.870 57.296 58.100 0.110 0.000 1.126 139 Y CB 1.611 40.108 38.460 0.062 0.000 1.279 139 Y HN 0.425 nan 8.280 nan 0.000 0.489 140 R N 1.778 122.471 120.500 0.321 0.000 2.407 140 R HA 0.300 4.640 4.340 -0.000 0.000 0.303 140 R C -0.580 175.760 176.300 0.067 0.000 0.981 140 R CA -0.891 55.289 56.100 0.135 0.000 0.905 140 R CB 0.874 31.224 30.300 0.083 0.000 1.099 140 R HN 0.678 nan 8.270 nan 0.000 0.459 141 K N 3.110 123.497 120.400 -0.020 0.000 2.472 141 K HA -0.078 4.242 4.320 -0.000 0.000 0.280 141 K C 0.723 177.312 176.600 -0.018 0.000 1.028 141 K CA 0.114 56.392 56.287 -0.015 0.000 1.045 141 K CB 0.498 32.974 32.500 -0.040 0.000 0.902 141 K HN 0.695 nan 8.250 nan 0.000 0.478 142 N N 1.847 120.540 118.700 -0.012 0.000 2.368 142 N HA -0.064 4.676 4.740 -0.000 0.000 0.178 142 N C 0.023 175.522 175.510 -0.018 0.000 1.021 142 N CA 0.152 53.194 53.050 -0.013 0.000 0.875 142 N CB -0.198 38.280 38.487 -0.016 0.000 1.020 142 N HN 0.216 nan 8.380 nan 0.000 0.433 143 S N 0.004 115.691 115.700 -0.021 0.000 2.596 143 S HA 0.182 4.652 4.470 -0.000 0.000 0.260 143 S C 0.846 175.435 174.600 -0.017 0.000 1.336 143 S CA 0.101 58.289 58.200 -0.019 0.000 0.993 143 S CB 1.008 64.196 63.200 -0.019 0.000 0.923 143 S HN 0.412 nan 8.310 nan 0.000 0.567 144 T N 0.592 115.137 114.554 -0.015 0.000 2.969 144 T HA 0.062 4.412 4.350 -0.000 0.000 0.250 144 T C 0.516 175.209 174.700 -0.011 0.000 1.021 144 T CA -0.189 61.903 62.100 -0.014 0.000 1.003 144 T CB -0.060 68.801 68.868 -0.011 0.000 1.040 144 T HN 0.765 nan 8.240 nan 0.000 0.492 145 D N 1.469 121.863 120.400 -0.010 0.000 2.414 145 D HA 0.060 4.700 4.640 -0.000 0.000 0.251 145 D C -0.036 176.260 176.300 -0.007 0.000 1.252 145 D CA -0.384 53.611 54.000 -0.008 0.000 0.999 145 D CB 0.743 41.539 40.800 -0.008 0.000 1.093 145 D HN -0.066 nan 8.370 nan 0.000 0.515 146 E N 0.970 121.167 120.200 -0.004 0.000 2.502 146 E HA 0.062 4.412 4.350 -0.000 0.000 0.261 146 E C -1.746 174.853 176.600 -0.002 0.000 0.974 146 E CA -0.990 55.409 56.400 -0.001 0.000 0.936 146 E CB -0.171 29.530 29.700 0.001 0.000 0.926 146 E HN 0.349 nan 8.360 nan 0.000 0.459 147 P HA -0.043 nan 4.420 nan 0.000 0.264 147 P C -0.484 176.818 177.300 0.003 0.000 1.193 147 P CA 0.220 63.322 63.100 0.003 0.000 0.763 147 P CB 0.711 32.417 31.700 0.010 0.000 0.810 148 S N 0.514 116.213 115.700 -0.001 0.000 2.705 148 S HA 0.212 4.682 4.470 -0.000 0.000 0.280 148 S C 1.038 175.633 174.600 -0.008 0.000 1.174 148 S CA -0.706 57.492 58.200 -0.003 0.000 0.823 148 S CB 1.442 64.638 63.200 -0.007 0.000 1.162 148 S HN 0.427 nan 8.310 nan 0.000 0.487 149 E N 0.740 120.933 120.200 -0.011 0.000 2.209 149 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 149 E C 1.390 177.966 176.600 -0.039 0.000 0.993 149 E CA 1.348 57.734 56.400 -0.022 0.000 0.819 149 E CB -0.237 29.450 29.700 -0.020 0.000 0.745 149 E HN 0.620 nan 8.360 nan 0.000 0.477 150 K N 0.370 120.748 120.400 -0.036 0.000 2.209 150 K HA -0.133 4.186 4.320 -0.000 0.000 0.204 150 K C 1.463 178.025 176.600 -0.064 0.000 1.048 150 K CA 1.215 57.473 56.287 -0.048 0.000 0.940 150 K CB 0.039 32.518 32.500 -0.036 0.000 0.729 150 K HN 0.201 nan 8.250 nan 0.000 0.451 151 D N 0.774 121.143 120.400 -0.052 0.000 2.310 151 D HA -0.078 4.562 4.640 -0.000 0.000 0.212 151 D C 1.421 177.660 176.300 -0.101 0.000 0.965 151 D CA 0.756 54.721 54.000 -0.059 0.000 0.879 151 D CB 0.227 41.013 40.800 -0.023 0.000 0.921 151 D HN 0.244 nan 8.370 nan 0.000 0.510 152 A N 0.155 122.915 122.820 -0.100 0.000 2.308 152 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 152 A C 1.453 178.902 177.584 -0.225 0.000 1.216 152 A CA -0.173 51.780 52.037 -0.139 0.000 0.864 152 A CB -0.041 18.929 19.000 -0.049 0.000 0.902 152 A HN 0.121 nan 8.150 nan 0.000 0.499 153 L N 1.171 122.281 121.223 -0.187 0.000 2.873 153 L HA 0.159 4.499 4.340 -0.000 0.000 0.236 153 L C -0.084 176.660 176.870 -0.211 0.000 1.375 153 L CA -0.042 54.694 54.840 -0.174 0.000 1.239 153 L CB -0.460 41.532 42.059 -0.112 0.000 1.603 153 L HN 0.442 nan 8.230 nan 0.000 0.430 154 Q N 1.469 121.053 119.800 -0.361 0.000 2.257 154 Q HA 0.441 4.781 4.340 -0.000 0.000 0.262 154 Q C -2.249 173.592 176.000 -0.265 0.000 0.997 154 Q CA -2.027 53.566 55.803 -0.350 0.000 0.873 154 Q CB 1.843 30.260 28.738 -0.536 0.000 1.312 154 Q HN 0.042 nan 8.270 nan 0.000 0.450 155 P HA -0.034 nan 4.420 nan 0.000 0.272 155 P C 0.281 177.653 177.300 0.119 0.000 1.223 155 P CA 0.099 63.197 63.100 -0.002 0.000 0.784 155 P CB 0.796 32.504 31.700 0.013 0.000 0.923 156 G N 3.384 112.281 108.800 0.161 0.000 2.475 156 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 156 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 156 G C 1.456 176.492 174.900 0.226 0.000 1.125 156 G CA 0.454 45.699 45.100 0.241 0.000 0.755 156 G HN 0.685 nan 8.290 nan 0.000 0.565 157 R N 0.053 120.661 120.500 0.180 0.000 2.249 157 R HA -0.012 4.328 4.340 -0.000 0.000 0.230 157 R C 1.339 177.748 176.300 0.181 0.000 1.121 157 R CA 1.372 57.576 56.100 0.174 0.000 0.997 157 R CB -0.407 29.962 30.300 0.116 0.000 0.867 157 R HN 0.172 nan 8.270 nan 0.000 0.465 158 N N 0.701 119.534 118.700 0.222 0.000 2.398 158 N HA 0.127 4.867 4.740 -0.000 0.000 0.188 158 N C 0.129 175.772 175.510 0.222 0.000 1.122 158 N CA 0.154 53.347 53.050 0.238 0.000 0.866 158 N CB 0.112 38.741 38.487 0.237 0.000 0.970 158 N HN 0.154 nan 8.380 nan 0.000 0.462 159 L N 0.847 122.068 121.223 -0.003 0.000 2.514 159 L HA -0.031 4.309 4.340 -0.000 0.000 0.280 159 L C 1.654 178.306 176.870 -0.364 0.000 1.223 159 L CA -0.218 54.299 54.840 -0.537 0.000 0.864 159 L CB 0.730 42.209 42.059 -0.967 0.000 1.118 159 L HN 0.014 nan 8.230 nan 0.000 0.494 160 V N -0.323 119.406 119.914 -0.309 0.000 3.263 160 V HA 0.530 4.650 4.120 -0.000 0.000 0.248 160 V C 0.566 176.566 176.094 -0.157 0.000 1.145 160 V CA 0.652 62.883 62.300 -0.115 0.000 1.107 160 V CB 0.121 31.953 31.823 0.015 0.000 0.797 160 V HN 0.743 nan 8.190 nan 0.000 0.467 161 A N -0.525 122.110 122.820 -0.308 0.000 2.566 161 A HA 0.959 5.279 4.320 -0.000 0.000 0.297 161 A C -0.742 176.690 177.584 -0.255 0.000 1.059 161 A CA 0.060 51.993 52.037 -0.172 0.000 0.691 161 A CB 1.421 20.397 19.000 -0.041 0.000 1.282 161 A HN 1.712 nan 8.150 nan 0.000 0.401 162 A N 0.151 122.888 122.820 -0.137 0.000 2.606 162 A HA 1.042 5.362 4.320 -0.000 0.000 0.293 162 A C -0.054 177.303 177.584 -0.379 0.000 1.082 162 A CA 0.102 51.981 52.037 -0.263 0.000 0.685 162 A CB 1.249 20.108 19.000 -0.235 0.000 1.284 162 A HN 2.759 nan 8.150 nan 0.000 0.408 163 G N -0.953 107.263 108.800 -0.972 0.000 2.335 163 G HA2 0.697 4.657 3.960 -0.000 0.000 0.291 163 G HA3 0.697 4.657 3.960 -0.000 0.000 0.291 163 G C -1.524 172.833 174.900 -0.905 0.000 1.261 163 G CA 0.422 44.999 45.100 -0.872 0.000 0.871 163 G HN 2.292 nan 8.290 nan 0.000 0.491 164 Y N -2.579 117.453 120.300 -0.447 0.000 2.641 164 Y HA 0.831 5.381 4.550 -0.000 0.000 0.333 164 Y C -0.393 175.464 175.900 -0.073 0.000 1.174 164 Y CA -1.307 56.674 58.100 -0.199 0.000 1.057 164 Y CB 1.014 39.361 38.460 -0.189 0.000 1.322 164 Y HN 1.458 nan 8.280 nan 0.000 0.457 165 A N 2.302 125.179 122.820 0.095 0.000 2.317 165 A HA 0.753 5.073 4.320 -0.000 0.000 0.327 165 A C -1.886 175.501 177.584 -0.328 0.000 1.178 165 A CA -0.706 51.256 52.037 -0.125 0.000 0.817 165 A CB 1.300 20.219 19.000 -0.136 0.000 1.189 165 A HN 0.926 nan 8.150 nan 0.000 0.489 166 L N 2.640 123.672 121.223 -0.318 0.000 2.325 166 L HA 0.619 4.959 4.340 -0.000 0.000 0.281 166 L C -1.684 174.980 176.870 -0.344 0.000 1.004 166 L CA -0.342 54.298 54.840 -0.333 0.000 0.823 166 L CB 0.915 42.857 42.059 -0.196 0.000 1.236 166 L HN 0.568 nan 8.230 nan 0.000 0.415 167 Y N 5.256 125.580 120.300 0.040 0.000 2.907 167 Y HA 0.648 5.198 4.550 -0.000 0.000 0.332 167 Y C 0.919 176.828 175.900 0.015 0.000 1.211 167 Y CA -0.379 57.742 58.100 0.035 0.000 1.387 167 Y CB 0.309 38.796 38.460 0.045 0.000 1.396 167 Y HN 0.696 nan 8.280 nan 0.000 0.519 168 G N 0.293 109.144 108.800 0.085 0.000 3.019 168 G HA2 0.181 4.141 3.960 -0.000 0.000 0.152 168 G HA3 0.181 4.141 3.960 -0.000 0.000 0.152 168 G C 1.040 175.973 174.900 0.054 0.000 1.320 168 G CA -0.036 45.093 45.100 0.049 0.000 1.013 168 G HN 0.370 nan 8.290 nan 0.000 0.593 169 S N -0.719 115.003 115.700 0.037 0.000 2.419 169 S HA 0.301 4.771 4.470 -0.000 0.000 0.235 169 S C 0.974 175.596 174.600 0.037 0.000 1.019 169 S CA 1.244 59.466 58.200 0.036 0.000 0.982 169 S CB -0.313 62.906 63.200 0.032 0.000 0.789 169 S HN 1.361 nan 8.310 nan 0.000 0.490 170 A N 0.132 122.974 122.820 0.037 0.000 2.527 170 A HA 0.696 5.016 4.320 -0.000 0.000 0.293 170 A C -0.526 177.089 177.584 0.052 0.000 1.117 170 A CA -0.724 51.336 52.037 0.037 0.000 0.723 170 A CB 1.215 20.232 19.000 0.027 0.000 1.313 170 A HN 0.141 nan 8.150 nan 0.000 0.411 171 T N 1.568 116.164 114.554 0.070 0.000 2.767 171 T HA 0.540 4.890 4.350 -0.000 0.000 0.288 171 T C -0.381 174.389 174.700 0.117 0.000 0.963 171 T CA 0.213 62.386 62.100 0.121 0.000 1.019 171 T CB 0.420 69.410 68.868 0.204 0.000 0.923 171 T HN 0.591 nan 8.240 nan 0.000 0.468 172 M N 4.533 124.170 119.600 0.061 0.000 2.465 172 M HA 0.585 5.065 4.480 -0.000 0.000 0.316 172 M C -1.744 174.574 176.300 0.030 0.000 1.121 172 M CA -1.061 54.272 55.300 0.055 0.000 0.934 172 M CB 1.560 34.088 32.600 -0.120 0.000 1.692 172 M HN 0.378 nan 8.290 nan 0.000 0.444 173 L N 6.003 127.267 121.223 0.068 0.000 2.319 173 L HA 0.655 4.995 4.340 -0.000 0.000 0.281 173 L C -1.776 175.021 176.870 -0.122 0.000 1.005 173 L CA -0.586 54.180 54.840 -0.124 0.000 0.828 173 L CB 1.430 43.207 42.059 -0.470 0.000 1.227 173 L HN 0.589 nan 8.230 nan 0.000 0.415 174 V N 6.383 126.072 119.914 -0.376 0.000 2.370 174 V HA 0.434 4.554 4.120 -0.000 0.000 0.283 174 V C -0.273 175.640 176.094 -0.302 0.000 1.023 174 V CA -0.632 61.419 62.300 -0.414 0.000 0.857 174 V CB 1.925 33.197 31.823 -0.917 0.000 0.985 174 V HN 0.621 nan 8.190 nan 0.000 0.443 175 L N 5.185 126.372 121.223 -0.059 0.000 2.356 175 L HA 0.932 5.272 4.340 -0.000 0.000 0.277 175 L C -0.080 176.836 176.870 0.076 0.000 0.996 175 L CA -0.238 54.624 54.840 0.036 0.000 0.822 175 L CB 1.580 43.706 42.059 0.110 0.000 1.256 175 L HN 0.718 nan 8.230 nan 0.000 0.413 176 A N 6.289 129.170 122.820 0.102 0.000 2.342 176 A HA 0.946 5.266 4.320 -0.000 0.000 0.323 176 A C -0.757 177.027 177.584 0.333 0.000 1.125 176 A CA -0.545 51.594 52.037 0.170 0.000 0.785 176 A CB 1.166 20.250 19.000 0.140 0.000 1.221 176 A HN 0.793 nan 8.150 nan 0.000 0.463 177 M N 1.271 121.034 119.600 0.270 0.000 3.079 177 M HA 0.259 4.739 4.480 -0.000 0.000 0.277 177 M C 0.957 177.381 176.300 0.207 0.000 1.317 177 M CA -0.654 54.820 55.300 0.291 0.000 0.793 177 M CB 1.595 34.305 32.600 0.182 0.000 1.690 177 M HN 0.449 nan 8.290 nan 0.000 0.451 178 V N 1.268 121.297 119.914 0.190 0.000 2.453 178 V HA -0.281 3.839 4.120 -0.000 0.000 0.252 178 V C 1.377 177.508 176.094 0.061 0.000 1.068 178 V CA 2.668 65.037 62.300 0.115 0.000 1.070 178 V CB -0.626 31.258 31.823 0.102 0.000 0.664 178 V HN 0.799 nan 8.190 nan 0.000 0.461 179 N N -0.670 118.074 118.700 0.074 0.000 2.459 179 N HA 0.230 4.970 4.740 -0.000 0.000 0.181 179 N C 0.693 176.237 175.510 0.057 0.000 1.046 179 N CA 0.549 53.636 53.050 0.063 0.000 0.904 179 N CB 0.150 38.684 38.487 0.078 0.000 0.964 179 N HN 0.685 nan 8.380 nan 0.000 0.444 180 G N -0.434 108.397 108.800 0.050 0.000 2.325 180 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.285 180 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.285 180 G C -1.667 173.252 174.900 0.032 0.000 1.303 180 G CA -0.945 44.166 45.100 0.018 0.000 0.970 180 G HN -0.067 nan 8.290 nan 0.000 0.490 181 V N 1.670 121.584 119.914 -0.000 0.000 2.483 181 V HA 0.688 4.808 4.120 -0.000 0.000 0.295 181 V C -0.379 175.691 176.094 -0.040 0.000 1.035 181 V CA -0.981 61.313 62.300 -0.010 0.000 0.896 181 V CB 1.661 33.461 31.823 -0.037 0.000 0.986 181 V HN 0.682 nan 8.190 nan 0.000 0.447 182 N N 1.848 120.513 118.700 -0.059 0.000 2.225 182 N HA 0.512 5.252 4.740 -0.000 0.000 0.298 182 N C -1.444 173.902 175.510 -0.274 0.000 1.076 182 N CA -0.332 52.573 53.050 -0.242 0.000 0.792 182 N CB 2.224 40.470 38.487 -0.403 0.000 1.498 182 N HN 0.572 nan 8.380 nan 0.000 0.474 183 C N 1.903 120.941 119.300 -0.437 0.000 2.322 183 C HA 0.627 5.087 4.460 -0.000 0.000 0.324 183 C C -0.629 174.065 174.990 -0.493 0.000 1.284 183 C CA -0.702 58.149 59.018 -0.278 0.000 1.606 183 C CB -1.134 26.540 27.740 -0.110 0.000 2.251 183 C HN 0.531 nan 8.230 nan 0.000 0.502 184 F N 2.855 122.747 119.950 -0.096 0.000 2.493 184 F HA 0.577 5.104 4.527 -0.000 0.000 0.329 184 F C 0.187 176.066 175.800 0.133 0.000 1.126 184 F CA -0.784 57.214 58.000 -0.003 0.000 0.937 184 F CB 1.217 40.209 39.000 -0.014 0.000 1.146 184 F HN 0.461 nan 8.300 nan 0.000 0.442 185 M N 4.363 124.113 119.600 0.249 0.000 2.264 185 M HA 0.518 4.998 4.480 -0.000 0.000 0.352 185 M C -1.260 175.113 176.300 0.122 0.000 1.173 185 M CA -1.120 54.286 55.300 0.177 0.000 1.075 185 M CB 1.210 33.853 32.600 0.071 0.000 1.621 185 M HN 0.634 nan 8.290 nan 0.000 0.457 186 L N 4.916 126.122 121.223 -0.029 0.000 2.360 186 L HA 0.270 4.610 4.340 -0.000 0.000 0.276 186 L C -0.703 176.046 176.870 -0.201 0.000 1.121 186 L CA 0.462 55.067 54.840 -0.392 0.000 0.845 186 L CB 0.526 42.233 42.059 -0.586 0.000 1.143 186 L HN 0.623 nan 8.230 nan 0.000 0.452 187 D N 7.027 127.313 120.400 -0.189 0.000 2.428 187 D HA 0.281 4.921 4.640 -0.000 0.000 0.221 187 D C -1.888 174.338 176.300 -0.123 0.000 1.123 187 D CA -2.132 51.805 54.000 -0.105 0.000 0.869 187 D CB 1.657 42.420 40.800 -0.062 0.000 1.032 187 D HN 0.377 nan 8.370 nan 0.000 0.506 188 P HA -0.134 nan 4.420 nan 0.000 0.218 188 P C 0.971 178.229 177.300 -0.070 0.000 1.146 188 P CA 1.143 64.188 63.100 -0.091 0.000 0.813 188 P CB 0.317 31.979 31.700 -0.064 0.000 0.778 189 A N -0.129 122.658 122.820 -0.055 0.000 1.898 189 A HA -0.121 4.198 4.320 -0.000 0.000 0.216 189 A C 1.969 179.528 177.584 -0.040 0.000 1.181 189 A CA 1.686 53.699 52.037 -0.040 0.000 0.620 189 A CB -1.269 17.714 19.000 -0.029 0.000 0.819 189 A HN 0.373 nan 8.150 nan 0.000 0.442 190 I N -5.176 115.366 120.570 -0.047 0.000 4.082 190 I HA 0.491 4.661 4.170 -0.000 0.000 0.337 190 I C 1.029 177.114 176.117 -0.053 0.000 1.352 190 I CA 0.372 61.649 61.300 -0.039 0.000 1.097 190 I CB -0.019 37.966 38.000 -0.024 0.000 1.048 190 I HN 0.323 nan 8.210 nan 0.000 0.393 191 G N 2.155 110.902 108.800 -0.088 0.000 2.338 191 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.296 191 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.296 191 G C -0.350 174.479 174.900 -0.120 0.000 1.040 191 G CA 0.244 45.272 45.100 -0.121 0.000 1.004 191 G HN 0.605 nan 8.290 nan 0.000 0.509 192 E N -1.096 119.018 120.200 -0.144 0.000 2.314 192 E HA 0.525 4.875 4.350 -0.000 0.000 0.272 192 E C -0.612 175.922 176.600 -0.110 0.000 0.884 192 E CA -0.834 55.531 56.400 -0.059 0.000 0.753 192 E CB 1.377 31.085 29.700 0.013 0.000 1.213 192 E HN 0.100 nan 8.360 nan 0.000 0.432 193 F N 2.083 122.050 119.950 0.028 0.000 2.404 193 F HA 0.309 4.836 4.527 -0.000 0.000 0.345 193 F C 0.573 176.463 175.800 0.149 0.000 1.110 193 F CA -0.506 57.538 58.000 0.072 0.000 1.130 193 F CB 0.726 39.742 39.000 0.027 0.000 1.129 193 F HN 0.160 nan 8.300 nan 0.000 0.500 194 I N 4.742 125.495 120.570 0.306 0.000 2.404 194 I HA 0.188 4.358 4.170 -0.000 0.000 0.293 194 I C -0.322 175.891 176.117 0.160 0.000 0.992 194 I CA -1.019 60.416 61.300 0.224 0.000 1.149 194 I CB 1.467 39.527 38.000 0.099 0.000 1.315 194 I HN 0.371 nan 8.210 nan 0.000 0.446 195 L N 8.155 129.413 121.223 0.058 0.000 2.562 195 L HA 0.050 4.390 4.340 -0.000 0.000 0.271 195 L C 0.812 177.534 176.870 -0.246 0.000 1.167 195 L CA 0.677 55.273 54.840 -0.406 0.000 0.917 195 L CB 0.543 42.359 42.059 -0.404 0.000 1.187 195 L HN 0.541 nan 8.230 nan 0.000 0.482 196 V N -0.318 119.429 119.914 -0.279 0.000 3.562 196 V HA 0.480 4.599 4.120 -0.000 0.000 0.270 196 V C -0.172 175.832 176.094 -0.150 0.000 1.418 196 V CA 0.061 62.274 62.300 -0.146 0.000 1.033 196 V CB 0.282 32.063 31.823 -0.071 0.000 0.820 196 V HN 0.731 nan 8.190 nan 0.000 0.441 197 D N 1.595 121.857 120.400 -0.231 0.000 2.479 197 D HA 0.390 5.029 4.640 -0.000 0.000 0.246 197 D C -0.909 175.249 176.300 -0.237 0.000 1.336 197 D CA -0.121 53.774 54.000 -0.174 0.000 0.967 197 D CB 2.573 43.304 40.800 -0.115 0.000 1.275 197 D HN 0.268 nan 8.370 nan 0.000 0.577 198 R N 1.415 121.808 120.500 -0.178 0.000 2.368 198 R HA 0.191 4.531 4.340 -0.000 0.000 0.302 198 R C -0.270 175.979 176.300 -0.085 0.000 1.002 198 R CA -0.195 55.809 56.100 -0.160 0.000 0.929 198 R CB 0.629 30.865 30.300 -0.108 0.000 1.073 198 R HN 0.192 nan 8.270 nan 0.000 0.464 199 D N 2.348 122.711 120.400 -0.061 0.000 2.735 199 D HA -0.145 4.495 4.640 -0.000 0.000 0.235 199 D C -0.934 175.344 176.300 -0.037 0.000 1.175 199 D CA 0.569 54.553 54.000 -0.026 0.000 0.683 199 D CB -0.492 40.306 40.800 -0.004 0.000 1.008 199 D HN 0.209 nan 8.370 nan 0.000 0.416 200 V N 1.991 121.874 119.914 -0.051 0.000 2.673 200 V HA 0.085 4.205 4.120 -0.000 0.000 0.303 200 V C 0.993 177.068 176.094 -0.033 0.000 1.046 200 V CA 0.417 62.690 62.300 -0.045 0.000 1.126 200 V CB 1.172 32.964 31.823 -0.052 0.000 0.934 200 V HN 0.118 nan 8.190 nan 0.000 0.487 201 K N 4.552 124.937 120.400 -0.026 0.000 2.426 201 K HA 0.524 4.843 4.320 -0.000 0.000 0.254 201 K C -0.525 176.067 176.600 -0.013 0.000 0.936 201 K CA -0.711 55.565 56.287 -0.019 0.000 0.801 201 K CB 2.756 35.248 32.500 -0.014 0.000 1.139 201 K HN 0.647 nan 8.250 nan 0.000 0.424 202 I N 2.136 122.700 120.570 -0.009 0.000 2.638 202 I HA 0.035 4.205 4.170 -0.000 0.000 0.286 202 I C 0.312 176.435 176.117 0.011 0.000 1.088 202 I CA -0.155 61.146 61.300 0.002 0.000 1.397 202 I CB 0.625 38.630 38.000 0.008 0.000 1.414 202 I HN 0.357 nan 8.210 nan 0.000 0.566 203 K N 6.035 126.447 120.400 0.019 0.000 2.414 203 K HA 0.026 4.346 4.320 -0.000 0.000 0.272 203 K C 0.810 177.426 176.600 0.027 0.000 0.993 203 K CA -0.515 55.783 56.287 0.019 0.000 0.964 203 K CB 0.527 33.038 32.500 0.019 0.000 0.925 203 K HN 0.467 nan 8.250 nan 0.000 0.487 204 K N 1.731 122.145 120.400 0.024 0.000 2.147 204 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 204 K C 0.477 177.107 176.600 0.051 0.000 1.049 204 K CA 1.345 57.651 56.287 0.032 0.000 0.936 204 K CB 0.002 32.517 32.500 0.025 0.000 0.722 204 K HN 0.448 nan 8.250 nan 0.000 0.446 205 K N -0.394 120.037 120.400 0.051 0.000 2.525 205 K HA 0.381 4.700 4.320 -0.000 0.000 0.254 205 K C -0.534 176.095 176.600 0.048 0.000 0.934 205 K CA -0.425 55.909 56.287 0.079 0.000 0.802 205 K CB 1.946 34.497 32.500 0.084 0.000 1.295 205 K HN 0.064 nan 8.250 nan 0.000 0.433 206 G N -0.016 108.828 108.800 0.072 0.000 2.795 206 G HA2 0.388 4.348 3.960 -0.000 0.000 0.267 206 G HA3 0.388 4.348 3.960 -0.000 0.000 0.267 206 G C -0.272 174.447 174.900 -0.300 0.000 1.362 206 G CA -0.519 44.567 45.100 -0.022 0.000 1.048 206 G HN 0.584 nan 8.290 nan 0.000 0.547 207 S N -1.324 114.124 115.700 -0.420 0.000 3.073 207 S HA 0.464 4.934 4.470 -0.000 0.000 0.252 207 S C -0.189 174.133 174.600 -0.464 0.000 0.953 207 S CA -0.332 57.317 58.200 -0.918 0.000 1.105 207 S CB -0.334 62.566 63.200 -0.499 0.000 1.070 207 S HN 0.380 nan 8.310 nan 0.000 0.574 208 I N 2.446 122.993 120.570 -0.038 0.000 2.569 208 I HA 0.495 4.665 4.170 -0.000 0.000 0.290 208 I C -1.349 175.042 176.117 0.457 0.000 1.088 208 I CA -1.221 60.213 61.300 0.222 0.000 1.047 208 I CB 2.198 40.284 38.000 0.144 0.000 1.237 208 I HN 0.396 nan 8.210 nan 0.000 0.421 209 Y N 3.436 123.927 120.300 0.318 0.000 2.393 209 Y HA 0.767 5.318 4.550 0.000 0.000 0.341 209 Y C -0.527 175.503 175.900 0.217 0.000 0.988 209 Y CA -1.287 56.973 58.100 0.267 0.000 1.078 209 Y CB 1.764 40.330 38.460 0.177 0.000 1.203 209 Y HN 0.411 nan 8.280 nan 0.000 0.453 210 S N 6.203 122.038 115.700 0.226 0.000 2.596 210 S HA 0.781 5.251 4.470 -0.000 0.000 0.318 210 S C -1.277 173.423 174.600 0.167 0.000 1.097 210 S CA -0.540 57.804 58.200 0.240 0.000 1.080 210 S CB 0.053 63.538 63.200 0.475 0.000 0.991 210 S HN 0.860 nan 8.310 nan 0.000 0.471 211 I N 3.865 124.421 120.570 -0.022 0.000 2.842 211 I HA 0.353 4.523 4.170 -0.000 0.000 0.296 211 I C -1.586 174.015 176.117 -0.860 0.000 1.538 211 I CA -0.687 60.383 61.300 -0.383 0.000 0.994 211 I CB 1.802 39.699 38.000 -0.172 0.000 1.372 211 I HN 0.581 nan 8.210 nan 0.000 0.478 212 N N 5.135 123.187 118.700 -1.080 0.000 2.415 212 N HA 0.149 4.889 4.740 -0.000 0.000 0.250 212 N C 0.224 175.616 175.510 -0.196 0.000 1.127 212 N CA 0.238 52.801 53.050 -0.810 0.000 0.945 212 N CB 0.663 38.847 38.487 -0.506 0.000 1.196 212 N HN 0.582 nan 8.380 nan 0.000 0.499 213 E N 1.583 121.708 120.200 -0.124 0.000 2.511 213 E HA -0.017 4.333 4.350 -0.000 0.000 0.196 213 E C 1.385 177.890 176.600 -0.158 0.000 1.066 213 E CA 0.044 56.474 56.400 0.050 0.000 0.871 213 E CB 0.189 29.949 29.700 0.099 0.000 0.863 213 E HN 0.705 nan 8.360 nan 0.000 0.520 214 G N 0.485 109.090 108.800 -0.326 0.000 2.470 214 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 214 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 214 G C 0.774 175.355 174.900 -0.532 0.000 1.121 214 G CA 0.353 45.195 45.100 -0.430 0.000 0.766 214 G HN 0.255 nan 8.290 nan 0.000 0.553 215 Y N 0.664 120.724 120.300 -0.400 0.000 2.495 215 Y HA 0.489 5.039 4.550 -0.000 0.000 0.293 215 Y C 2.407 177.621 175.900 -1.144 0.000 1.186 215 Y CA -0.764 56.965 58.100 -0.619 0.000 1.266 215 Y CB -0.277 37.857 38.460 -0.543 0.000 1.101 215 Y HN 0.206 nan 8.280 nan 0.000 0.517 216 A N 0.810 123.152 122.820 -0.795 0.000 1.927 216 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 216 A C 2.315 179.696 177.584 -0.338 0.000 1.185 216 A CA 2.118 53.799 52.037 -0.593 0.000 0.639 216 A CB -0.466 18.444 19.000 -0.150 0.000 0.820 216 A HN 0.456 nan 8.150 nan 0.000 0.451 217 K N -0.299 119.964 120.400 -0.230 0.000 2.360 217 K HA -0.141 4.179 4.320 -0.000 0.000 0.201 217 K C 1.193 177.736 176.600 -0.095 0.000 1.046 217 K CA 1.561 57.780 56.287 -0.114 0.000 0.945 217 K CB -0.089 32.364 32.500 -0.078 0.000 0.750 217 K HN 0.694 nan 8.250 nan 0.000 0.464 218 E N -0.590 119.508 120.200 -0.169 0.000 2.489 218 E HA 0.062 4.412 4.350 -0.000 0.000 0.204 218 E C -0.474 176.148 176.600 0.037 0.000 1.006 218 E CA -0.470 55.887 56.400 -0.072 0.000 0.936 218 E CB 0.264 29.928 29.700 -0.061 0.000 1.002 218 E HN 0.030 nan 8.360 nan 0.000 0.488 219 F N 2.987 122.959 119.950 0.037 0.000 2.506 219 F HA 0.049 4.576 4.527 -0.000 0.000 0.351 219 F C 1.065 176.877 175.800 0.020 0.000 1.136 219 F CA -1.628 56.388 58.000 0.026 0.000 1.298 219 F CB 0.086 39.097 39.000 0.018 0.000 1.145 219 F HN -0.031 nan 8.300 nan 0.000 0.593 220 D N 2.219 122.762 120.400 0.238 0.000 2.358 220 D HA 0.187 4.827 4.640 -0.000 0.000 0.244 220 D C -2.206 174.138 176.300 0.074 0.000 1.163 220 D CA -1.576 52.501 54.000 0.127 0.000 0.945 220 D CB 0.134 41.012 40.800 0.129 0.000 1.152 220 D HN 0.141 nan 8.370 nan 0.000 0.451 221 P HA -0.193 nan 4.420 nan 0.000 0.217 221 P C 1.106 178.467 177.300 0.102 0.000 1.148 221 P CA 2.355 65.492 63.100 0.061 0.000 0.828 221 P CB -0.022 31.674 31.700 -0.008 0.000 0.783 222 A N -0.502 122.258 122.820 -0.100 0.000 1.855 222 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 222 A C 2.137 179.502 177.584 -0.365 0.000 1.191 222 A CA 1.386 53.112 52.037 -0.518 0.000 0.613 222 A CB -1.472 16.642 19.000 -1.478 0.000 0.829 222 A HN 0.012 nan 8.150 nan 0.000 0.442 223 I N 0.350 120.726 120.570 -0.323 0.000 2.163 223 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 223 I C 2.552 178.589 176.117 -0.133 0.000 1.085 223 I CA 2.141 63.293 61.300 -0.246 0.000 1.347 223 I CB -1.981 35.771 38.000 -0.413 0.000 1.044 223 I HN 0.264 nan 8.210 nan 0.000 0.408 224 T N 0.250 114.782 114.554 -0.037 0.000 2.684 224 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 224 T C 1.861 176.562 174.700 0.002 0.000 1.036 224 T CA 1.790 63.916 62.100 0.044 0.000 1.148 224 T CB -0.244 68.676 68.868 0.086 0.000 0.863 224 T HN 0.419 nan 8.240 nan 0.000 0.436 225 E N -0.479 119.724 120.200 0.005 0.000 2.072 225 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 225 E C 2.029 178.608 176.600 -0.034 0.000 0.985 225 E CA 0.859 57.260 56.400 0.001 0.000 0.801 225 E CB -0.190 29.543 29.700 0.055 0.000 0.750 225 E HN 0.605 nan 8.360 nan 0.000 0.452 226 Y N 1.229 121.421 120.300 -0.180 0.000 2.145 226 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 226 Y C 1.959 177.700 175.900 -0.266 0.000 1.145 226 Y CA 1.818 59.786 58.100 -0.220 0.000 1.148 226 Y CB -0.239 38.080 38.460 -0.235 0.000 0.981 226 Y HN 0.033 nan 8.280 nan 0.000 0.507 227 I N 0.026 120.429 120.570 -0.279 0.000 2.208 227 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 227 I C 2.404 178.318 176.117 -0.339 0.000 1.097 227 I CA 1.768 62.809 61.300 -0.432 0.000 1.363 227 I CB -0.486 37.398 38.000 -0.194 0.000 1.051 227 I HN 0.265 nan 8.210 nan 0.000 0.413 228 Q N 1.309 121.015 119.800 -0.157 0.000 2.124 228 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 228 Q C 2.226 178.206 176.000 -0.034 0.000 0.977 228 Q CA 1.644 57.433 55.803 -0.023 0.000 0.850 228 Q CB -0.250 28.462 28.738 -0.043 0.000 0.901 228 Q HN 0.286 nan 8.270 nan 0.000 0.429 229 R N -0.671 119.707 120.500 -0.203 0.000 2.115 229 R HA -0.056 4.284 4.340 -0.000 0.000 0.226 229 R C 1.498 177.578 176.300 -0.366 0.000 1.100 229 R CA 1.039 56.998 56.100 -0.235 0.000 0.980 229 R CB 0.157 30.290 30.300 -0.278 0.000 0.875 229 R HN 0.056 nan 8.270 nan 0.000 0.445 230 K N 0.436 120.471 120.400 -0.608 0.000 2.217 230 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 230 K C 1.661 178.044 176.600 -0.361 0.000 1.051 230 K CA 1.185 57.055 56.287 -0.696 0.000 0.952 230 K CB 0.127 31.945 32.500 -1.138 0.000 0.736 230 K HN 0.231 nan 8.250 nan 0.000 0.453 231 K N -0.631 119.598 120.400 -0.285 0.000 2.202 231 K HA 0.099 4.419 4.320 -0.000 0.000 0.201 231 K C 0.072 176.355 176.600 -0.528 0.000 1.051 231 K CA 0.480 56.575 56.287 -0.319 0.000 0.977 231 K CB 0.294 32.647 32.500 -0.244 0.000 0.792 231 K HN -0.053 nan 8.250 nan 0.000 0.469 232 F N 1.608 121.489 119.950 -0.114 0.000 2.550 232 F HA 0.311 4.838 4.527 0.000 0.000 0.348 232 F C -2.558 173.189 175.800 -0.089 0.000 1.219 232 F CA -2.889 55.064 58.000 -0.078 0.000 1.203 232 F CB 0.763 39.723 39.000 -0.067 0.000 1.436 232 F HN -0.289 nan 8.300 nan 0.000 0.541 233 P HA 0.006 nan 4.420 nan 0.000 0.263 233 P C -1.628 175.686 177.300 0.024 0.000 1.195 233 P CA -0.813 62.284 63.100 -0.005 0.000 0.762 233 P CB 0.535 32.234 31.700 -0.002 0.000 0.799 234 P HA -0.143 nan 4.420 nan 0.000 0.221 234 P C 0.540 177.849 177.300 0.015 0.000 1.150 234 P CA 1.315 64.424 63.100 0.014 0.000 0.800 234 P CB 0.059 31.760 31.700 0.001 0.000 0.787 235 D N -1.255 119.153 120.400 0.015 0.000 2.319 235 D HA -0.060 4.580 4.640 -0.000 0.000 0.230 235 D C 0.663 176.974 176.300 0.019 0.000 1.094 235 D CA -0.434 53.576 54.000 0.017 0.000 0.856 235 D CB -1.383 39.430 40.800 0.021 0.000 0.915 235 D HN -0.019 nan 8.370 nan 0.000 0.517 236 N N -0.280 118.432 118.700 0.021 0.000 2.732 236 N HA -0.250 4.490 4.740 -0.000 0.000 0.250 236 N C -0.505 175.015 175.510 0.016 0.000 1.097 236 N CA 1.013 54.075 53.050 0.020 0.000 0.812 236 N CB -1.435 37.062 38.487 0.018 0.000 1.148 236 N HN 0.475 nan 8.380 nan 0.000 0.572 237 S N -1.259 114.454 115.700 0.022 0.000 2.617 237 S HA 0.656 5.126 4.470 -0.000 0.000 0.259 237 S C 0.708 175.321 174.600 0.022 0.000 1.301 237 S CA -0.328 57.887 58.200 0.025 0.000 0.984 237 S CB 1.284 64.510 63.200 0.043 0.000 0.954 237 S HN 0.587 nan 8.310 nan 0.000 0.572 238 A N 1.618 124.449 122.820 0.019 0.000 2.477 238 A HA 0.517 4.836 4.320 -0.000 0.000 0.246 238 A C -2.166 175.446 177.584 0.046 0.000 1.078 238 A CA -1.143 50.901 52.037 0.011 0.000 0.770 238 A CB -1.145 17.854 19.000 -0.002 0.000 1.011 238 A HN 0.711 nan 8.150 nan 0.000 0.494 239 P HA 0.160 nan 4.420 nan 0.000 0.270 239 P C -0.626 176.791 177.300 0.195 0.000 1.223 239 P CA 0.078 63.216 63.100 0.064 0.000 0.785 239 P CB 0.187 31.858 31.700 -0.048 0.000 0.923 240 Y N 0.248 120.555 120.300 0.011 0.000 2.379 240 Y HA 0.372 4.922 4.550 0.000 0.000 0.337 240 Y C 1.591 177.587 175.900 0.161 0.000 1.238 240 Y CA 0.154 58.317 58.100 0.105 0.000 1.405 240 Y CB -0.199 38.375 38.460 0.189 0.000 1.310 240 Y HN 0.359 nan 8.280 nan 0.000 0.569 241 G N 0.464 109.391 108.800 0.212 0.000 2.476 241 G HA2 0.549 4.508 3.960 -0.000 0.000 0.286 241 G HA3 0.549 4.508 3.960 -0.000 0.000 0.286 241 G C -1.142 173.782 174.900 0.040 0.000 1.177 241 G CA -0.367 44.799 45.100 0.109 0.000 0.870 241 G HN 0.803 nan 8.290 nan 0.000 0.528 242 A N 1.504 124.257 122.820 -0.111 0.000 2.324 242 A HA 0.894 5.214 4.320 -0.000 0.000 0.330 242 A C -0.057 177.425 177.584 -0.170 0.000 1.165 242 A CA -0.739 51.045 52.037 -0.421 0.000 0.813 242 A CB 1.216 19.912 19.000 -0.507 0.000 1.197 242 A HN 0.536 nan 8.150 nan 0.000 0.484 243 R N 0.700 121.122 120.500 -0.130 0.000 2.548 243 R HA 0.357 4.697 4.340 -0.000 0.000 0.280 243 R C -2.373 174.017 176.300 0.150 0.000 1.061 243 R CA -0.395 55.720 56.100 0.025 0.000 0.915 243 R CB 1.607 31.940 30.300 0.055 0.000 1.210 243 R HN 0.788 nan 8.270 nan 0.000 0.442 244 Y N 2.447 122.750 120.300 0.005 0.000 2.379 244 Y HA 0.142 4.692 4.550 -0.000 0.000 0.342 244 Y C 0.528 176.466 175.900 0.062 0.000 1.126 244 Y CA -0.392 57.745 58.100 0.062 0.000 1.310 244 Y CB 0.845 39.333 38.460 0.046 0.000 1.115 244 Y HN 0.351 nan 8.280 nan 0.000 0.505 245 V N 3.246 123.065 119.914 -0.158 0.000 2.407 245 V HA -0.080 4.040 4.120 -0.000 0.000 0.248 245 V C 1.829 177.784 176.094 -0.231 0.000 1.055 245 V CA 2.545 64.757 62.300 -0.148 0.000 1.049 245 V CB -0.815 30.930 31.823 -0.130 0.000 0.662 245 V HN 1.190 nan 8.190 nan 0.000 0.455 246 G N -0.806 107.667 108.800 -0.546 0.000 2.195 246 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.224 246 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.224 246 G C 0.306 175.098 174.900 -0.179 0.000 0.990 246 G CA 0.164 45.027 45.100 -0.396 0.000 0.639 246 G HN 0.511 nan 8.290 nan 0.000 0.514 247 S N 0.585 116.174 115.700 -0.184 0.000 2.530 247 S HA 0.561 5.031 4.470 -0.000 0.000 0.322 247 S C 1.126 175.621 174.600 -0.176 0.000 1.085 247 S CA 0.104 58.238 58.200 -0.110 0.000 1.096 247 S CB 1.479 64.627 63.200 -0.088 0.000 0.988 247 S HN 0.389 nan 8.310 nan 0.000 0.466 248 M N 3.934 123.458 119.600 -0.127 0.000 2.082 248 M HA -0.117 4.363 4.480 -0.000 0.000 0.258 248 M C 1.927 177.970 176.300 -0.429 0.000 1.069 248 M CA 2.056 57.192 55.300 -0.273 0.000 1.102 248 M CB -0.284 32.247 32.600 -0.115 0.000 1.336 248 M HN 0.573 nan 8.290 nan 0.000 0.404 249 V N 0.544 120.261 119.914 -0.329 0.000 2.332 249 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 249 V C 2.349 178.188 176.094 -0.426 0.000 1.055 249 V CA 2.278 64.303 62.300 -0.459 0.000 1.038 249 V CB -0.792 30.829 31.823 -0.336 0.000 0.651 249 V HN 0.635 nan 8.190 nan 0.000 0.450 250 A N -0.795 121.857 122.820 -0.281 0.000 1.872 250 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 250 A C 2.033 179.485 177.584 -0.220 0.000 1.187 250 A CA 1.695 53.614 52.037 -0.196 0.000 0.614 250 A CB -0.700 18.217 19.000 -0.138 0.000 0.826 250 A HN 0.617 nan 8.150 nan 0.000 0.442 251 D N -0.195 120.023 120.400 -0.304 0.000 2.144 251 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 251 D C 2.086 178.161 176.300 -0.375 0.000 0.984 251 D CA 1.425 55.248 54.000 -0.294 0.000 0.834 251 D CB -0.198 40.429 40.800 -0.289 0.000 0.955 251 D HN 0.219 nan 8.370 nan 0.000 0.465 252 V N 0.613 120.188 119.914 -0.566 0.000 2.358 252 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 252 V C 2.326 178.265 176.094 -0.259 0.000 1.047 252 V CA 1.582 63.611 62.300 -0.452 0.000 1.035 252 V CB -0.536 30.974 31.823 -0.522 0.000 0.658 252 V HN 0.207 nan 8.190 nan 0.000 0.452 253 H N 0.581 119.440 119.070 -0.353 0.000 2.353 253 H HA -0.158 4.397 4.556 -0.000 0.000 0.300 253 H C 2.453 177.683 175.328 -0.164 0.000 1.090 253 H CA 2.233 58.185 56.048 -0.160 0.000 1.327 253 H CB -0.106 29.600 29.762 -0.093 0.000 1.383 253 H HN 0.230 nan 8.280 nan 0.000 0.508 254 R N -0.510 119.834 120.500 -0.261 0.000 2.081 254 R HA -0.119 4.220 4.340 -0.000 0.000 0.235 254 R C 1.809 177.942 176.300 -0.277 0.000 1.131 254 R CA 1.852 57.706 56.100 -0.409 0.000 0.960 254 R CB -0.298 29.818 30.300 -0.307 0.000 0.856 254 R HN 0.369 nan 8.270 nan 0.000 0.436 255 T N 1.889 116.361 114.554 -0.137 0.000 2.720 255 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 255 T C 1.672 176.347 174.700 -0.042 0.000 1.037 255 T CA 1.302 63.391 62.100 -0.019 0.000 1.144 255 T CB -0.227 68.662 68.868 0.035 0.000 0.864 255 T HN 0.172 nan 8.240 nan 0.000 0.444 256 L N 2.118 123.270 121.223 -0.118 0.000 2.017 256 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 256 L C 2.518 179.318 176.870 -0.117 0.000 1.073 256 L CA 1.674 56.452 54.840 -0.104 0.000 0.745 256 L CB -0.672 41.322 42.059 -0.108 0.000 0.894 256 L HN 0.282 nan 8.230 nan 0.000 0.432 257 V N -4.266 115.510 119.914 -0.230 0.000 2.951 257 V HA -0.098 4.022 4.120 -0.000 0.000 0.255 257 V C 1.943 178.133 176.094 0.160 0.000 1.088 257 V CA 1.134 63.368 62.300 -0.110 0.000 1.109 257 V CB -1.064 30.620 31.823 -0.232 0.000 0.724 257 V HN 0.529 nan 8.190 nan 0.000 0.471 258 Y N 1.361 121.611 120.300 -0.084 0.000 2.498 258 Y HA 0.545 5.095 4.550 -0.000 0.000 0.259 258 Y C 1.649 177.530 175.900 -0.033 0.000 1.086 258 Y CA -0.072 57.998 58.100 -0.050 0.000 1.287 258 Y CB 0.882 39.319 38.460 -0.039 0.000 1.146 258 Y HN 0.538 nan 8.280 nan 0.000 0.523 259 G N 0.440 109.322 108.800 0.137 0.000 2.757 259 G HA2 0.199 4.159 3.960 -0.000 0.000 0.638 259 G HA3 0.199 4.159 3.960 -0.000 0.000 0.638 259 G C -0.021 174.955 174.900 0.126 0.000 1.344 259 G CA -0.605 44.552 45.100 0.096 0.000 0.855 259 G HN 0.985 nan 8.290 nan 0.000 0.537 260 G N -1.304 107.582 108.800 0.143 0.000 2.378 260 G HA2 0.422 4.382 3.960 -0.000 0.000 0.198 260 G HA3 0.422 4.382 3.960 -0.000 0.000 0.198 260 G C -0.517 174.534 174.900 0.251 0.000 1.223 260 G CA 0.180 45.413 45.100 0.222 0.000 1.088 260 G HN 2.239 nan 8.290 nan 0.000 0.530 261 I N -0.552 120.206 120.570 0.312 0.000 2.722 261 I HA 0.751 4.921 4.170 -0.000 0.000 0.295 261 I C -1.520 174.795 176.117 0.331 0.000 1.161 261 I CA -1.228 60.244 61.300 0.287 0.000 1.032 261 I CB 1.866 40.035 38.000 0.281 0.000 1.244 261 I HN 0.794 nan 8.210 nan 0.000 0.421 262 F N 8.075 128.109 119.950 0.139 0.000 2.507 262 F HA 0.743 5.270 4.527 -0.000 0.000 0.325 262 F C -1.417 174.463 175.800 0.134 0.000 1.116 262 F CA -0.628 57.461 58.000 0.148 0.000 0.930 262 F CB 1.677 40.745 39.000 0.113 0.000 1.146 262 F HN 0.269 nan 8.300 nan 0.000 0.447 263 M N 6.662 125.827 119.600 -0.724 0.000 2.386 263 M HA 0.308 4.788 4.480 -0.000 0.000 0.293 263 M C -2.011 173.923 176.300 -0.610 0.000 1.120 263 M CA -0.714 54.273 55.300 -0.521 0.000 0.909 263 M CB 2.529 34.969 32.600 -0.267 0.000 1.661 263 M HN 0.612 nan 8.290 nan 0.000 0.452 264 Y N 4.593 124.672 120.300 -0.369 0.000 2.563 264 Y HA 0.448 4.998 4.550 -0.000 0.000 0.351 264 Y C -2.732 173.128 175.900 -0.066 0.000 1.087 264 Y CA -2.080 55.929 58.100 -0.150 0.000 1.272 264 Y CB 0.987 39.437 38.460 -0.016 0.000 1.095 264 Y HN 0.347 nan 8.280 nan 0.000 0.620 265 P HA 0.407 nan 4.420 nan 0.000 0.282 265 P C -0.530 176.894 177.300 0.205 0.000 1.287 265 P CA -0.388 62.778 63.100 0.110 0.000 0.792 265 P CB 1.342 33.041 31.700 -0.003 0.000 1.163 266 A N 1.227 124.138 122.820 0.152 0.000 2.366 266 A HA 0.467 4.787 4.320 -0.000 0.000 0.249 266 A C 0.364 178.023 177.584 0.125 0.000 1.084 266 A CA 0.004 52.116 52.037 0.125 0.000 0.794 266 A CB -0.739 18.311 19.000 0.084 0.000 1.034 266 A HN 0.819 nan 8.150 nan 0.000 0.491 267 N N -0.575 118.152 118.700 0.045 0.000 2.972 267 N HA 0.410 5.150 4.740 -0.000 0.000 0.262 267 N C -0.005 175.494 175.510 -0.019 0.000 1.478 267 N CA -0.841 52.202 53.050 -0.011 0.000 0.841 267 N CB 0.448 38.815 38.487 -0.199 0.000 1.512 267 N HN 0.189 nan 8.380 nan 0.000 0.548 268 K N 0.226 120.615 120.400 -0.018 0.000 2.034 268 K HA -0.168 4.152 4.320 -0.000 0.000 0.214 268 K C 1.491 178.090 176.600 -0.003 0.000 1.051 268 K CA 2.151 58.438 56.287 -0.001 0.000 0.931 268 K CB -0.292 32.214 32.500 0.010 0.000 0.715 268 K HN 0.728 nan 8.250 nan 0.000 0.446 269 K N -0.558 119.834 120.400 -0.014 0.000 2.217 269 K HA 0.047 4.367 4.320 -0.000 0.000 0.202 269 K C -0.006 176.587 176.600 -0.012 0.000 1.051 269 K CA 1.038 57.323 56.287 -0.002 0.000 0.952 269 K CB 0.288 32.799 32.500 0.018 0.000 0.736 269 K HN -0.128 nan 8.250 nan 0.000 0.453 270 S N 2.593 118.276 115.700 -0.029 0.000 2.130 270 S HA 0.271 4.741 4.470 -0.000 0.000 0.165 270 S C -2.337 172.265 174.600 0.003 0.000 1.677 270 S CA -1.145 57.045 58.200 -0.016 0.000 1.227 270 S CB 1.764 64.951 63.200 -0.022 0.000 1.115 270 S HN 0.008 nan 8.310 nan 0.000 0.452 271 P HA -0.092 nan 4.420 nan 0.000 0.218 271 P C 0.774 178.086 177.300 0.020 0.000 1.146 271 P CA 1.093 64.203 63.100 0.017 0.000 0.813 271 P CB 0.197 31.904 31.700 0.013 0.000 0.778 272 K N -0.819 119.586 120.400 0.009 0.000 2.618 272 K HA 0.419 4.739 4.320 -0.000 0.000 0.207 272 K C 0.697 177.296 176.600 -0.002 0.000 1.058 272 K CA 0.107 56.395 56.287 0.002 0.000 1.086 272 K CB 0.372 32.867 32.500 -0.008 0.000 0.827 272 K HN 0.151 nan 8.250 nan 0.000 0.481 273 G N 1.542 110.353 108.800 0.017 0.000 2.746 273 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.685 273 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.685 273 G C 0.261 175.106 174.900 -0.092 0.000 1.350 273 G CA -0.067 45.043 45.100 0.017 0.000 0.837 273 G HN 0.199 nan 8.290 nan 0.000 0.564 274 K N -0.590 119.627 120.400 -0.305 0.000 2.214 274 K HA 0.265 4.585 4.320 -0.000 0.000 0.201 274 K C 1.390 177.801 176.600 -0.315 0.000 1.049 274 K CA -0.007 56.048 56.287 -0.386 0.000 0.978 274 K CB -0.123 31.961 32.500 -0.693 0.000 0.842 274 K HN 0.524 nan 8.250 nan 0.000 0.474 275 L N 3.312 124.308 121.223 -0.379 0.000 2.485 275 L HA 0.085 4.425 4.340 -0.000 0.000 0.275 275 L C 0.042 176.840 176.870 -0.119 0.000 1.207 275 L CA -0.329 54.404 54.840 -0.179 0.000 0.855 275 L CB 0.220 42.223 42.059 -0.093 0.000 1.114 275 L HN 0.080 nan 8.230 nan 0.000 0.485 276 R N 1.626 122.058 120.500 -0.113 0.000 2.340 276 R HA 0.126 4.465 4.340 -0.000 0.000 0.300 276 R C 0.679 176.795 176.300 -0.307 0.000 1.069 276 R CA -0.508 55.447 56.100 -0.241 0.000 0.984 276 R CB 0.613 30.667 30.300 -0.411 0.000 1.003 276 R HN 0.468 nan 8.270 nan 0.000 0.459 277 L N 3.596 124.663 121.223 -0.259 0.000 1.989 277 L HA -0.130 4.209 4.340 -0.000 0.000 0.211 277 L C 1.384 178.125 176.870 -0.214 0.000 1.071 277 L CA 1.853 56.582 54.840 -0.186 0.000 0.749 277 L CB -0.435 41.547 42.059 -0.129 0.000 0.890 277 L HN 0.698 nan 8.230 nan 0.000 0.431 278 L N -1.198 119.819 121.223 -0.343 0.000 2.046 278 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 278 L C 1.994 178.802 176.870 -0.104 0.000 1.077 278 L CA 1.710 56.423 54.840 -0.211 0.000 0.747 278 L CB -0.811 41.134 42.059 -0.190 0.000 0.896 278 L HN 0.525 nan 8.230 nan 0.000 0.432 279 Y N -3.170 117.150 120.300 0.035 0.000 2.557 279 Y HA 0.404 4.954 4.550 0.000 0.000 0.247 279 Y C 1.527 177.450 175.900 0.039 0.000 1.164 279 Y CA -0.655 57.472 58.100 0.046 0.000 1.218 279 Y CB -0.285 38.188 38.460 0.022 0.000 1.210 279 Y HN 0.038 nan 8.280 nan 0.000 0.529 280 E N -0.375 119.840 120.200 0.024 0.000 3.100 280 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 280 E C 1.426 178.033 176.600 0.012 0.000 1.097 280 E CA 0.727 57.158 56.400 0.052 0.000 1.339 280 E CB -0.188 29.543 29.700 0.052 0.000 1.330 280 E HN 0.301 nan 8.360 nan 0.000 0.511 281 C N 1.406 120.696 119.300 -0.016 0.000 2.436 281 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 281 C C 2.423 177.431 174.990 0.030 0.000 1.241 281 C CA 0.990 60.016 59.018 0.013 0.000 1.721 281 C CB -1.264 26.473 27.740 -0.005 0.000 2.043 281 C HN 0.476 nan 8.230 nan 0.000 0.472 282 N N 0.921 119.634 118.700 0.022 0.000 2.043 282 N HA -0.122 4.618 4.740 -0.000 0.000 0.193 282 N C -1.015 174.536 175.510 0.069 0.000 1.037 282 N CA 1.424 54.511 53.050 0.061 0.000 0.851 282 N CB -0.755 37.784 38.487 0.086 0.000 1.027 282 N HN 0.411 nan 8.380 nan 0.000 0.422 283 P HA -0.132 nan 4.420 nan 0.000 0.215 283 P C 1.159 178.502 177.300 0.071 0.000 1.153 283 P CA 1.240 64.345 63.100 0.008 0.000 0.853 283 P CB 0.105 31.783 31.700 -0.036 0.000 0.788 284 M N -1.315 118.317 119.600 0.054 0.000 2.254 284 M HA 0.004 4.484 4.480 -0.000 0.000 0.265 284 M C 2.080 178.425 176.300 0.075 0.000 1.066 284 M CA 1.424 56.755 55.300 0.053 0.000 1.123 284 M CB -1.947 30.643 32.600 -0.015 0.000 1.388 284 M HN -0.115 nan 8.290 nan 0.000 0.425 285 A N -0.829 122.042 122.820 0.085 0.000 1.930 285 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 285 A C 2.166 179.808 177.584 0.097 0.000 1.175 285 A CA 1.232 53.319 52.037 0.083 0.000 0.627 285 A CB -1.017 18.032 19.000 0.081 0.000 0.815 285 A HN 0.472 nan 8.150 nan 0.000 0.443 286 Y N 0.545 120.847 120.300 0.003 0.000 2.163 286 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 286 Y C 2.387 178.286 175.900 -0.002 0.000 1.136 286 Y CA 1.935 60.032 58.100 -0.005 0.000 1.147 286 Y CB -0.365 38.077 38.460 -0.031 0.000 0.987 286 Y HN 0.061 nan 8.280 nan 0.000 0.509 287 V N 0.242 120.207 119.914 0.085 0.000 2.287 287 V HA -0.389 3.731 4.120 -0.000 0.000 0.248 287 V C 2.478 178.549 176.094 -0.039 0.000 1.053 287 V CA 2.110 64.418 62.300 0.013 0.000 1.027 287 V CB -0.678 31.218 31.823 0.122 0.000 0.646 287 V HN 0.445 nan 8.190 nan 0.000 0.447 288 M N -0.592 119.007 119.600 -0.002 0.000 2.080 288 M HA -0.190 4.290 4.480 -0.000 0.000 0.260 288 M C 2.226 178.498 176.300 -0.046 0.000 1.068 288 M CA 1.787 57.083 55.300 -0.008 0.000 1.109 288 M CB -1.150 31.462 32.600 0.021 0.000 1.342 288 M HN 0.449 nan 8.290 nan 0.000 0.405 289 E N -0.417 119.738 120.200 -0.076 0.000 2.106 289 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 289 E C 1.891 178.404 176.600 -0.145 0.000 0.984 289 E CA 0.707 57.050 56.400 -0.095 0.000 0.806 289 E CB 0.054 29.701 29.700 -0.088 0.000 0.750 289 E HN 0.304 nan 8.360 nan 0.000 0.458 290 K N 0.059 120.313 120.400 -0.243 0.000 2.365 290 K HA -0.015 4.304 4.320 -0.000 0.000 0.199 290 K C 1.476 178.003 176.600 -0.122 0.000 1.045 290 K CA 0.598 56.743 56.287 -0.237 0.000 0.962 290 K CB 0.168 32.447 32.500 -0.368 0.000 0.759 290 K HN 0.031 nan 8.250 nan 0.000 0.469 291 A N -0.135 122.630 122.820 -0.091 0.000 2.308 291 A HA 0.365 4.685 4.320 -0.000 0.000 0.217 291 A C 1.163 178.726 177.584 -0.035 0.000 1.216 291 A CA 0.673 52.679 52.037 -0.051 0.000 0.864 291 A CB 0.001 18.980 19.000 -0.035 0.000 0.902 291 A HN 0.296 nan 8.150 nan 0.000 0.499 292 G N -1.706 107.069 108.800 -0.041 0.000 2.132 292 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.234 292 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.234 292 G C 0.655 175.548 174.900 -0.011 0.000 0.989 292 G CA 0.315 45.401 45.100 -0.024 0.000 0.676 292 G HN 1.317 nan 8.290 nan 0.000 0.522 293 G N -1.137 107.656 108.800 -0.012 0.000 2.613 293 G HA2 0.800 4.759 3.960 -0.000 0.000 0.303 293 G HA3 0.800 4.759 3.960 -0.000 0.000 0.303 293 G C -0.214 174.688 174.900 0.003 0.000 1.312 293 G CA -0.988 44.115 45.100 0.005 0.000 1.036 293 G HN 0.662 nan 8.290 nan 0.000 0.513 294 L N -0.846 120.386 121.223 0.015 0.000 2.333 294 L HA 0.766 5.106 4.340 -0.000 0.000 0.263 294 L C -0.241 176.641 176.870 0.020 0.000 1.014 294 L CA -1.170 53.676 54.840 0.010 0.000 0.820 294 L CB 2.470 44.531 42.059 0.004 0.000 1.352 294 L HN 0.650 nan 8.230 nan 0.000 0.421 295 A N 0.768 123.596 122.820 0.014 0.000 2.476 295 A HA 0.663 4.983 4.320 -0.000 0.000 0.280 295 A C -0.768 176.816 177.584 -0.000 0.000 1.081 295 A CA -0.359 51.693 52.037 0.024 0.000 0.753 295 A CB 1.742 20.767 19.000 0.041 0.000 1.248 295 A HN 0.583 nan 8.150 nan 0.000 0.424 296 T N 0.074 114.615 114.554 -0.023 0.000 2.896 296 T HA 0.569 4.919 4.350 -0.000 0.000 0.297 296 T C 1.227 175.872 174.700 -0.092 0.000 1.108 296 T CA 0.486 62.548 62.100 -0.063 0.000 1.004 296 T CB 1.499 70.311 68.868 -0.094 0.000 1.159 296 T HN 1.161 nan 8.240 nan 0.000 0.499 297 T N -0.440 114.040 114.554 -0.124 0.000 3.081 297 T HA 0.379 4.728 4.350 -0.000 0.000 0.255 297 T C 1.587 176.104 174.700 -0.305 0.000 1.113 297 T CA 1.100 63.111 62.100 -0.147 0.000 1.082 297 T CB -0.125 68.670 68.868 -0.122 0.000 0.939 297 T HN 1.543 nan 8.240 nan 0.000 0.506 298 G N 1.023 109.585 108.800 -0.396 0.000 2.253 298 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.209 298 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.209 298 G C 0.926 175.442 174.900 -0.640 0.000 0.997 298 G CA 0.199 44.807 45.100 -0.820 0.000 0.640 298 G HN 0.411 nan 8.290 nan 0.000 0.496 299 K N 0.569 120.754 120.400 -0.359 0.000 2.511 299 K HA 0.254 4.574 4.320 -0.000 0.000 0.209 299 K C 0.698 177.225 176.600 -0.121 0.000 1.301 299 K CA 1.202 57.366 56.287 -0.204 0.000 0.967 299 K CB 1.251 33.658 32.500 -0.154 0.000 1.109 299 K HN 0.828 nan 8.250 nan 0.000 0.561 300 E N -0.773 119.358 120.200 -0.115 0.000 2.407 300 E HA 0.560 4.910 4.350 -0.000 0.000 0.279 300 E C -1.380 175.184 176.600 -0.059 0.000 1.012 300 E CA -0.958 55.400 56.400 -0.070 0.000 0.800 300 E CB 1.309 30.978 29.700 -0.052 0.000 1.276 300 E HN -0.085 nan 8.360 nan 0.000 0.452 301 A N 1.744 124.543 122.820 -0.035 0.000 2.492 301 A HA 0.263 4.583 4.320 -0.000 0.000 0.254 301 A C 1.148 178.727 177.584 -0.009 0.000 1.091 301 A CA -0.328 51.698 52.037 -0.019 0.000 0.768 301 A CB 0.430 19.428 19.000 -0.004 0.000 1.028 301 A HN 0.517 nan 8.150 nan 0.000 0.498 302 V N 3.598 123.510 119.914 -0.003 0.000 2.324 302 V HA -0.283 3.837 4.120 -0.000 0.000 0.250 302 V C 2.296 178.406 176.094 0.027 0.000 1.060 302 V CA 2.361 64.665 62.300 0.008 0.000 1.042 302 V CB -0.902 30.933 31.823 0.020 0.000 0.650 302 V HN 0.846 nan 8.190 nan 0.000 0.450 303 L N -0.196 121.055 121.223 0.047 0.000 2.456 303 L HA -0.106 4.234 4.340 -0.000 0.000 0.224 303 L C 1.722 178.628 176.870 0.059 0.000 1.148 303 L CA 0.902 55.788 54.840 0.076 0.000 0.825 303 L CB -0.522 41.601 42.059 0.106 0.000 0.937 303 L HN 0.362 nan 8.230 nan 0.000 0.450 304 D N -0.082 120.337 120.400 0.032 0.000 2.350 304 D HA 0.181 4.821 4.640 -0.000 0.000 0.213 304 D C 0.883 177.187 176.300 0.006 0.000 1.031 304 D CA 0.233 54.245 54.000 0.021 0.000 0.861 304 D CB 0.430 41.237 40.800 0.011 0.000 0.926 304 D HN 0.231 nan 8.370 nan 0.000 0.520 305 I N 1.631 122.202 120.570 0.001 0.000 2.598 305 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 305 I C 0.202 176.307 176.117 -0.020 0.000 1.140 305 I CA -0.114 61.178 61.300 -0.013 0.000 1.420 305 I CB 1.052 39.040 38.000 -0.020 0.000 1.387 305 I HN -0.359 nan 8.210 nan 0.000 0.553 306 V N 9.266 129.164 119.914 -0.027 0.000 2.353 306 V HA 0.207 4.327 4.120 -0.000 0.000 0.264 306 V C -1.596 174.469 176.094 -0.048 0.000 1.049 306 V CA -1.448 60.828 62.300 -0.040 0.000 0.896 306 V CB 0.607 32.409 31.823 -0.035 0.000 1.025 306 V HN 0.647 nan 8.190 nan 0.000 0.475 307 P HA 0.167 nan 4.420 nan 0.000 0.271 307 P C 0.416 177.678 177.300 -0.063 0.000 1.218 307 P CA 0.007 63.066 63.100 -0.068 0.000 0.780 307 P CB 1.206 32.852 31.700 -0.091 0.000 0.901 308 T N -3.249 111.274 114.554 -0.052 0.000 3.043 308 T HA 0.181 4.531 4.350 -0.000 0.000 0.272 308 T C -0.008 174.669 174.700 -0.038 0.000 0.990 308 T CA -0.113 61.962 62.100 -0.042 0.000 0.897 308 T CB 0.061 68.911 68.868 -0.030 0.000 1.111 308 T HN 0.391 nan 8.240 nan 0.000 0.529 309 D N 1.049 121.421 120.400 -0.047 0.000 2.936 309 D HA 0.266 4.906 4.640 -0.000 0.000 0.238 309 D C 1.164 177.415 176.300 -0.082 0.000 1.248 309 D CA -0.788 53.189 54.000 -0.038 0.000 0.903 309 D CB 1.911 42.708 40.800 -0.006 0.000 1.544 309 D HN 0.266 nan 8.370 nan 0.000 0.543 310 I N 0.758 121.251 120.570 -0.128 0.000 2.700 310 I HA -0.066 4.103 4.170 -0.000 0.000 0.261 310 I C 0.533 176.431 176.117 -0.365 0.000 1.219 310 I CA 0.949 62.095 61.300 -0.255 0.000 1.463 310 I CB -0.091 37.710 38.000 -0.332 0.000 1.092 310 I HN 0.241 nan 8.210 nan 0.000 0.452 311 H N 2.218 121.289 119.070 0.002 0.000 2.512 311 H HA 0.249 4.805 4.556 -0.000 0.000 0.276 311 H C 0.207 175.504 175.328 -0.052 0.000 1.126 311 H CA -0.351 55.701 56.048 0.007 0.000 1.060 311 H CB 0.058 29.863 29.762 0.072 0.000 1.646 311 H HN 0.613 nan 8.280 nan 0.000 0.571 312 Q N 1.071 120.866 119.800 -0.008 0.000 2.421 312 Q HA 0.272 4.612 4.340 -0.000 0.000 0.255 312 Q C -0.344 175.618 176.000 -0.063 0.000 1.013 312 Q CA -0.152 55.636 55.803 -0.025 0.000 0.895 312 Q CB 1.467 30.182 28.738 -0.039 0.000 1.271 312 Q HN 0.183 nan 8.270 nan 0.000 0.460 313 R N 0.354 120.825 120.500 -0.048 0.000 2.691 313 R HA 0.851 5.191 4.340 -0.000 0.000 0.259 313 R C -1.086 175.179 176.300 -0.058 0.000 1.048 313 R CA -0.511 55.549 56.100 -0.066 0.000 1.086 313 R CB 1.837 32.102 30.300 -0.057 0.000 1.166 313 R HN 0.806 nan 8.270 nan 0.000 0.526 314 A N 1.318 124.103 122.820 -0.058 0.000 2.566 314 A HA 0.531 4.851 4.320 -0.000 0.000 0.297 314 A C -2.798 174.774 177.584 -0.020 0.000 1.059 314 A CA -1.585 50.428 52.037 -0.039 0.000 0.691 314 A CB 1.724 20.699 19.000 -0.041 0.000 1.282 314 A HN 0.379 nan 8.150 nan 0.000 0.401 315 P HA 0.595 nan 4.420 nan 0.000 0.274 315 P C -0.737 176.573 177.300 0.018 0.000 1.231 315 P CA -0.080 63.036 63.100 0.027 0.000 0.790 315 P CB 0.833 32.538 31.700 0.008 0.000 0.951 316 I N 2.045 122.649 120.570 0.056 0.000 2.692 316 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 316 I C -1.609 174.533 176.117 0.041 0.000 1.200 316 I CA -0.861 60.472 61.300 0.056 0.000 1.036 316 I CB 1.350 39.420 38.000 0.117 0.000 1.258 316 I HN 0.168 nan 8.210 nan 0.000 0.421 317 I N 8.207 128.788 120.570 0.017 0.000 2.478 317 I HA 0.463 4.633 4.170 -0.000 0.000 0.287 317 I C -1.325 174.824 176.117 0.053 0.000 1.042 317 I CA -0.621 60.678 61.300 -0.002 0.000 1.067 317 I CB 1.802 39.760 38.000 -0.070 0.000 1.233 317 I HN 0.396 nan 8.210 nan 0.000 0.431 318 L N 4.283 125.582 121.223 0.128 0.000 2.479 318 L HA 1.153 5.492 4.340 -0.000 0.000 0.255 318 L C -0.135 176.822 176.870 0.144 0.000 1.026 318 L CA -0.303 54.614 54.840 0.128 0.000 0.842 318 L CB 1.633 43.783 42.059 0.151 0.000 1.444 318 L HN 0.750 nan 8.230 nan 0.000 0.409 319 G N -0.548 108.313 108.800 0.101 0.000 2.260 319 G HA2 0.158 4.118 3.960 -0.000 0.000 0.250 319 G HA3 0.158 4.118 3.960 -0.000 0.000 0.250 319 G C -1.099 173.847 174.900 0.077 0.000 1.340 319 G CA -0.408 44.754 45.100 0.103 0.000 1.056 319 G HN 0.858 nan 8.290 nan 0.000 0.471 320 S N 3.213 118.968 115.700 0.093 0.000 2.558 320 S HA 0.299 4.769 4.470 -0.000 0.000 0.293 320 S C -0.557 174.083 174.600 0.068 0.000 1.292 320 S CA 0.222 58.469 58.200 0.078 0.000 1.063 320 S CB 1.536 64.796 63.200 0.100 0.000 0.831 320 S HN 0.575 nan 8.310 nan 0.000 0.499 321 P HA -0.183 nan 4.420 nan 0.000 0.215 321 P C 0.901 178.226 177.300 0.041 0.000 1.153 321 P CA 1.327 64.448 63.100 0.034 0.000 0.853 321 P CB 0.223 31.937 31.700 0.023 0.000 0.788 322 E N -0.428 119.806 120.200 0.058 0.000 2.106 322 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 322 E C 1.831 178.485 176.600 0.090 0.000 0.984 322 E CA 0.884 57.324 56.400 0.068 0.000 0.806 322 E CB -0.273 29.473 29.700 0.077 0.000 0.750 322 E HN 0.315 nan 8.360 nan 0.000 0.458 323 D N 0.283 120.758 120.400 0.124 0.000 2.103 323 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 323 D C 2.137 178.460 176.300 0.039 0.000 0.978 323 D CA 0.822 54.922 54.000 0.166 0.000 0.829 323 D CB -0.093 40.865 40.800 0.263 0.000 0.981 323 D HN 0.025 nan 8.370 nan 0.000 0.464 324 V N 1.285 121.207 119.914 0.013 0.000 2.407 324 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 324 V C 2.529 178.584 176.094 -0.065 0.000 1.055 324 V CA 1.721 63.988 62.300 -0.055 0.000 1.049 324 V CB -0.756 31.057 31.823 -0.017 0.000 0.662 324 V HN 0.200 nan 8.190 nan 0.000 0.455 325 T N -0.481 114.061 114.554 -0.020 0.000 2.746 325 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 325 T C 1.877 176.565 174.700 -0.020 0.000 1.039 325 T CA 1.803 63.895 62.100 -0.015 0.000 1.142 325 T CB -0.184 68.687 68.868 0.006 0.000 0.866 325 T HN 0.677 nan 8.240 nan 0.000 0.444 326 E N 0.409 120.606 120.200 -0.005 0.000 2.085 326 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 326 E C 2.139 178.707 176.600 -0.053 0.000 0.994 326 E CA 0.910 57.319 56.400 0.016 0.000 0.801 326 E CB -0.193 29.574 29.700 0.111 0.000 0.743 326 E HN 0.272 nan 8.360 nan 0.000 0.453 327 L N 0.846 121.937 121.223 -0.219 0.000 2.056 327 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 327 L C 2.116 178.946 176.870 -0.068 0.000 1.078 327 L CA 1.475 56.112 54.840 -0.338 0.000 0.749 327 L CB -0.489 41.185 42.059 -0.642 0.000 0.901 327 L HN 0.257 nan 8.230 nan 0.000 0.433 328 L N -0.609 120.595 121.223 -0.033 0.000 2.079 328 L HA -0.231 4.108 4.340 -0.000 0.000 0.210 328 L C 2.496 179.382 176.870 0.028 0.000 1.081 328 L CA 1.518 56.375 54.840 0.028 0.000 0.752 328 L CB -0.526 41.518 42.059 -0.024 0.000 0.896 328 L HN 0.370 nan 8.230 nan 0.000 0.433 329 E N 0.081 120.273 120.200 -0.013 0.000 2.153 329 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 329 E C 2.244 178.806 176.600 -0.063 0.000 0.988 329 E CA 1.097 57.485 56.400 -0.021 0.000 0.811 329 E CB -0.080 29.611 29.700 -0.015 0.000 0.746 329 E HN 0.531 nan 8.360 nan 0.000 0.466 330 I N 0.095 120.589 120.570 -0.126 0.000 2.252 330 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 330 I C 1.985 177.815 176.117 -0.479 0.000 1.102 330 I CA 1.078 62.184 61.300 -0.323 0.000 1.385 330 I CB -0.236 37.544 38.000 -0.366 0.000 1.064 330 I HN 0.082 nan 8.210 nan 0.000 0.414 331 Y N 1.364 121.492 120.300 -0.287 0.000 2.181 331 Y HA -0.259 4.291 4.550 -0.000 0.000 0.288 331 Y C 2.766 178.600 175.900 -0.109 0.000 1.146 331 Y CA 1.542 59.523 58.100 -0.199 0.000 1.164 331 Y CB -0.394 37.987 38.460 -0.131 0.000 0.982 331 Y HN 0.204 nan 8.280 nan 0.000 0.515 332 Q N -0.105 119.737 119.800 0.070 0.000 2.079 332 Q HA -0.230 4.110 4.340 -0.000 0.000 0.200 332 Q C 2.238 178.263 176.000 0.042 0.000 0.974 332 Q CA 1.565 57.397 55.803 0.049 0.000 0.840 332 Q CB -0.215 28.539 28.738 0.026 0.000 0.898 332 Q HN 0.399 nan 8.270 nan 0.000 0.430 333 K N 0.509 120.914 120.400 0.009 0.000 2.057 333 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 333 K C 1.654 178.352 176.600 0.163 0.000 1.049 333 K CA 1.450 57.772 56.287 0.058 0.000 0.931 333 K CB -0.057 32.467 32.500 0.041 0.000 0.714 333 K HN 0.418 nan 8.250 nan 0.000 0.440 334 H N -1.216 117.850 119.070 -0.008 0.000 2.495 334 H HA 0.020 4.576 4.556 -0.000 0.000 0.287 334 H C 1.852 177.187 175.328 0.013 0.000 1.033 334 H CA 0.333 56.373 56.048 -0.013 0.000 1.307 334 H CB 0.249 29.982 29.762 -0.049 0.000 1.401 334 H HN 0.345 nan 8.280 nan 0.000 0.555 335 A N 0.947 123.859 122.820 0.154 0.000 2.016 335 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 335 A C 2.284 179.909 177.584 0.068 0.000 1.162 335 A CA 1.007 53.106 52.037 0.103 0.000 0.662 335 A CB -0.206 18.849 19.000 0.091 0.000 0.812 335 A HN 0.398 nan 8.150 nan 0.000 0.450 336 A N -1.044 121.815 122.820 0.065 0.000 2.275 336 A HA 0.339 4.659 4.320 -0.000 0.000 0.212 336 A C 1.127 178.733 177.584 0.037 0.000 1.201 336 A CA 0.313 52.376 52.037 0.043 0.000 0.843 336 A CB -0.191 18.832 19.000 0.038 0.000 0.873 336 A HN 0.376 nan 8.150 nan 0.000 0.492 337 K N 0.000 120.427 120.400 0.045 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 337 K CA 0.000 56.299 56.287 0.020 0.000 0.838 337 K CB 0.000 32.501 32.500 0.001 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543