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 2f3h_1_A DATA FIRST_RESID 8 DATA SEQUENCE TNDVTLTRFV 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 0.000 174.702 174.700 0.003 0.000 1.109 8 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 8 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 9 N N 1.108 119.808 118.700 0.000 0.000 2.237 9 N HA 0.053 4.793 4.740 -0.000 0.000 0.261 9 N C 0.873 176.398 175.510 0.025 0.000 1.267 9 N CA 0.615 53.671 53.050 0.009 0.000 0.901 9 N CB 0.194 38.685 38.487 0.005 0.000 0.986 9 N HN 0.295 nan 8.380 nan 0.000 0.450 10 D N -1.175 119.247 120.400 0.035 0.000 2.423 10 D HA -0.008 4.632 4.640 -0.000 0.000 0.212 10 D C 0.265 176.608 176.300 0.072 0.000 1.060 10 D CA -0.035 53.992 54.000 0.045 0.000 0.872 10 D CB -0.285 40.538 40.800 0.038 0.000 1.012 10 D HN 0.232 nan 8.370 nan 0.000 0.503 11 V N 3.118 123.086 119.914 0.090 0.000 2.425 11 V HA 0.129 4.248 4.120 -0.000 0.000 0.276 11 V C 1.133 177.348 176.094 0.202 0.000 1.017 11 V CA 0.097 62.486 62.300 0.148 0.000 1.062 11 V CB -0.118 31.814 31.823 0.182 0.000 0.997 11 V HN 0.330 nan 8.190 nan 0.000 0.476 12 T N 3.060 117.732 114.554 0.197 0.000 2.874 12 T HA 0.308 4.658 4.350 -0.000 0.000 0.281 12 T C 1.086 175.951 174.700 0.276 0.000 0.994 12 T CA -0.694 61.536 62.100 0.217 0.000 1.015 12 T CB 1.277 70.228 68.868 0.139 0.000 1.028 12 T HN 0.333 nan 8.240 nan 0.000 0.523 13 L N 1.113 122.464 121.223 0.213 0.000 2.131 13 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 13 L C 2.193 179.048 176.870 -0.025 0.000 1.092 13 L CA 2.087 56.852 54.840 -0.125 0.000 0.759 13 L CB -1.908 39.876 42.059 -0.458 0.000 0.903 13 L HN 0.951 nan 8.230 nan 0.000 0.435 14 T N -0.159 114.419 114.554 0.040 0.000 2.746 14 T HA -0.229 4.120 4.350 -0.000 0.000 0.267 14 T C 1.922 176.658 174.700 0.059 0.000 1.039 14 T CA 1.752 63.869 62.100 0.028 0.000 1.142 14 T CB -0.192 68.694 68.868 0.031 0.000 0.866 14 T HN 0.377 nan 8.240 nan 0.000 0.444 15 R N -0.183 120.380 120.500 0.104 0.000 2.115 15 R HA 0.006 4.346 4.340 -0.000 0.000 0.226 15 R C 2.161 178.536 176.300 0.125 0.000 1.100 15 R CA 0.835 56.993 56.100 0.096 0.000 0.980 15 R CB -0.398 29.963 30.300 0.101 0.000 0.875 15 R HN 0.383 nan 8.270 nan 0.000 0.445 16 F N 0.621 120.602 119.950 0.053 0.000 2.060 16 F HA -0.163 4.364 4.527 -0.000 0.000 0.295 16 F C 1.881 177.687 175.800 0.009 0.000 1.120 16 F CA 1.642 59.688 58.000 0.077 0.000 1.205 16 F CB -0.608 38.520 39.000 0.212 0.000 0.986 16 F HN -0.200 nan 8.300 nan 0.000 0.470 17 V N 0.731 120.818 119.914 0.289 0.000 2.282 17 V HA -0.372 3.748 4.120 -0.000 0.000 0.249 17 V C 2.424 178.501 176.094 -0.029 0.000 1.057 17 V CA 2.268 64.630 62.300 0.104 0.000 1.032 17 V CB -0.811 31.019 31.823 0.012 0.000 0.645 17 V HN 0.518 nan 8.190 nan 0.000 0.447 18 M N -0.123 119.465 119.600 -0.019 0.000 2.108 18 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 18 M C 1.953 178.215 176.300 -0.064 0.000 1.066 18 M CA 1.766 57.045 55.300 -0.036 0.000 1.107 18 M CB -0.678 31.912 32.600 -0.016 0.000 1.356 18 M HN 0.208 nan 8.290 nan 0.000 0.406 19 E N -0.048 120.092 120.200 -0.100 0.000 2.150 19 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 19 E C 1.945 178.441 176.600 -0.174 0.000 0.985 19 E CA 0.874 57.193 56.400 -0.135 0.000 0.814 19 E CB -0.192 29.406 29.700 -0.170 0.000 0.752 19 E HN 0.540 nan 8.360 nan 0.000 0.466 20 E N -0.516 119.543 120.200 -0.235 0.000 2.208 20 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 20 E C 1.913 178.456 176.600 -0.095 0.000 0.988 20 E CA 0.825 57.108 56.400 -0.195 0.000 0.828 20 E CB -0.243 29.336 29.700 -0.203 0.000 0.763 20 E HN 0.289 nan 8.360 nan 0.000 0.478 21 G N 0.676 109.430 108.800 -0.076 0.000 2.572 21 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 21 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 21 G C 1.689 176.569 174.900 -0.033 0.000 1.133 21 G CA -0.027 45.047 45.100 -0.044 0.000 0.791 21 G HN 0.134 nan 8.290 nan 0.000 0.538 22 R N 0.311 120.785 120.500 -0.044 0.000 2.066 22 R HA 0.090 4.430 4.340 -0.000 0.000 0.224 22 R C 2.529 178.812 176.300 -0.028 0.000 1.122 22 R CA 0.941 57.022 56.100 -0.032 0.000 0.974 22 R CB -0.193 30.085 30.300 -0.036 0.000 0.871 22 R HN 0.244 nan 8.270 nan 0.000 0.435 23 K N 0.956 121.333 120.400 -0.039 0.000 1.987 23 K HA -0.122 4.198 4.320 -0.000 0.000 0.216 23 K C 1.995 178.586 176.600 -0.015 0.000 1.051 23 K CA 1.718 57.987 56.287 -0.030 0.000 0.942 23 K CB -0.310 32.165 32.500 -0.041 0.000 0.722 23 K HN 0.109 nan 8.250 nan 0.000 0.444 24 A N 1.249 124.061 122.820 -0.013 0.000 2.259 24 A HA -0.090 4.230 4.320 -0.000 0.000 0.212 24 A C 0.093 177.682 177.584 0.008 0.000 1.178 24 A CA 0.479 52.518 52.037 0.003 0.000 0.734 24 A CB -0.615 18.391 19.000 0.010 0.000 0.774 24 A HN 0.363 nan 8.150 nan 0.000 0.481 25 R N -1.338 119.162 120.500 0.001 0.000 3.251 25 R HA -0.172 4.168 4.340 -0.000 0.000 0.249 25 R C 0.689 176.998 176.300 0.014 0.000 0.949 25 R CA 0.187 56.289 56.100 0.004 0.000 0.645 25 R CB -2.269 28.035 30.300 0.006 0.000 1.065 25 R HN 0.648 nan 8.270 nan 0.000 0.452 26 G N -0.112 108.696 108.800 0.014 0.000 2.569 26 G HA2 0.186 4.146 3.960 -0.000 0.000 0.249 26 G HA3 0.186 4.146 3.960 -0.000 0.000 0.249 26 G C 1.146 176.063 174.900 0.028 0.000 1.216 26 G CA 0.072 45.190 45.100 0.029 0.000 0.845 26 G HN 0.337 nan 8.290 nan 0.000 0.568 27 T N -2.297 112.283 114.554 0.044 0.000 3.148 27 T HA 0.320 4.670 4.350 -0.000 0.000 0.253 27 T C 1.731 176.453 174.700 0.037 0.000 1.134 27 T CA 0.895 63.018 62.100 0.039 0.000 1.051 27 T CB -0.006 68.890 68.868 0.047 0.000 0.959 27 T HN 2.084 nan 8.240 nan 0.000 0.525 28 G N 0.961 109.780 108.800 0.032 0.000 2.157 28 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.239 28 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.239 28 G C 0.452 175.368 174.900 0.028 0.000 0.982 28 G CA 0.466 45.577 45.100 0.018 0.000 0.650 28 G HN 0.590 nan 8.290 nan 0.000 0.527 29 E N -0.577 119.663 120.200 0.065 0.000 2.057 29 E HA 0.189 4.539 4.350 -0.000 0.000 0.190 29 E C 2.455 179.073 176.600 0.029 0.000 0.969 29 E CA 0.707 57.167 56.400 0.099 0.000 0.812 29 E CB -0.133 29.687 29.700 0.199 0.000 0.777 29 E HN 0.534 nan 8.360 nan 0.000 0.455 30 M N 0.454 120.037 119.600 -0.029 0.000 2.213 30 M HA -0.134 4.345 4.480 -0.000 0.000 0.263 30 M C 1.847 178.023 176.300 -0.207 0.000 1.062 30 M CA 1.437 56.548 55.300 -0.316 0.000 1.105 30 M CB -0.001 32.337 32.600 -0.437 0.000 1.385 30 M HN 0.070 nan 8.290 nan 0.000 0.417 31 T N 0.356 114.843 114.554 -0.110 0.000 2.643 31 T HA -0.229 4.121 4.350 -0.000 0.000 0.264 31 T C 1.582 176.220 174.700 -0.103 0.000 1.045 31 T CA 1.909 63.952 62.100 -0.095 0.000 1.155 31 T CB -0.315 68.519 68.868 -0.057 0.000 0.863 31 T HN 0.476 nan 8.240 nan 0.000 0.420 32 Q N 0.734 120.489 119.800 -0.074 0.000 2.197 32 Q HA -0.102 4.238 4.340 -0.000 0.000 0.207 32 Q C 2.035 177.973 176.000 -0.103 0.000 0.984 32 Q CA 1.337 57.096 55.803 -0.073 0.000 0.869 32 Q CB -0.787 27.928 28.738 -0.038 0.000 0.906 32 Q HN 0.453 nan 8.270 nan 0.000 0.426 33 L N -0.574 120.572 121.223 -0.128 0.000 2.027 33 L HA -0.058 4.281 4.340 -0.000 0.000 0.206 33 L C 2.015 178.746 176.870 -0.231 0.000 1.074 33 L CA 1.695 56.431 54.840 -0.174 0.000 0.745 33 L CB -0.487 41.426 42.059 -0.243 0.000 0.898 33 L HN 0.378 nan 8.230 nan 0.000 0.433 34 L N -0.752 120.325 121.223 -0.244 0.000 2.201 34 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 34 L C 2.112 178.827 176.870 -0.259 0.000 1.105 34 L CA 1.243 55.913 54.840 -0.284 0.000 0.775 34 L CB -0.608 41.305 42.059 -0.244 0.000 0.913 34 L HN 0.440 nan 8.230 nan 0.000 0.440 35 N N -0.965 117.623 118.700 -0.187 0.000 2.207 35 N HA -0.115 4.625 4.740 -0.000 0.000 0.182 35 N C 1.942 177.364 175.510 -0.147 0.000 1.020 35 N CA 1.014 53.975 53.050 -0.149 0.000 0.858 35 N CB 0.103 38.528 38.487 -0.104 0.000 0.991 35 N HN 0.141 nan 8.380 nan 0.000 0.427 36 S N 1.239 116.847 115.700 -0.152 0.000 2.368 36 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 36 S C 1.892 176.384 174.600 -0.180 0.000 1.030 36 S CA 0.710 58.825 58.200 -0.142 0.000 0.999 36 S CB -0.269 62.853 63.200 -0.129 0.000 0.844 36 S HN 0.199 nan 8.310 nan 0.000 0.459 37 L N 1.213 122.282 121.223 -0.256 0.000 2.083 37 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 37 L C 2.331 179.030 176.870 -0.286 0.000 1.083 37 L CA 1.522 56.158 54.840 -0.340 0.000 0.752 37 L CB -0.781 40.953 42.059 -0.541 0.000 0.899 37 L HN 0.341 nan 8.230 nan 0.000 0.433 38 C N -1.305 117.833 119.300 -0.269 0.000 2.432 38 C HA -0.167 4.292 4.460 -0.000 0.000 0.277 38 C C 2.654 177.635 174.990 -0.016 0.000 1.249 38 C CA 1.521 60.415 59.018 -0.207 0.000 1.725 38 C CB -1.135 26.474 27.740 -0.219 0.000 2.028 38 C HN 0.578 nan 8.230 nan 0.000 0.477 39 T N 0.748 115.282 114.554 -0.035 0.000 2.881 39 T HA -0.083 4.267 4.350 -0.000 0.000 0.270 39 T C 1.940 176.635 174.700 -0.008 0.000 1.068 39 T CA 1.385 63.484 62.100 -0.001 0.000 1.131 39 T CB -0.264 68.585 68.868 -0.033 0.000 0.871 39 T HN 0.647 nan 8.240 nan 0.000 0.479 40 A N 0.761 123.552 122.820 -0.048 0.000 1.897 40 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 40 A C 2.520 180.111 177.584 0.013 0.000 1.181 40 A CA 1.009 53.016 52.037 -0.049 0.000 0.620 40 A CB -0.848 18.084 19.000 -0.114 0.000 0.821 40 A HN 0.351 nan 8.150 nan 0.000 0.443 41 V N 0.315 120.259 119.914 0.051 0.000 2.407 41 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 41 V C 2.426 178.663 176.094 0.239 0.000 1.055 41 V CA 2.285 64.696 62.300 0.185 0.000 1.049 41 V CB -0.616 31.319 31.823 0.186 0.000 0.662 41 V HN 0.527 nan 8.190 nan 0.000 0.455 42 K N 0.053 120.572 120.400 0.198 0.000 2.097 42 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 42 K C 2.262 178.885 176.600 0.039 0.000 1.050 42 K CA 1.320 57.678 56.287 0.118 0.000 0.938 42 K CB -0.311 32.232 32.500 0.071 0.000 0.718 42 K HN 0.473 nan 8.250 nan 0.000 0.442 43 A N 1.162 123.996 122.820 0.023 0.000 1.969 43 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 43 A C 2.009 179.569 177.584 -0.040 0.000 1.169 43 A CA 1.065 53.093 52.037 -0.014 0.000 0.635 43 A CB -0.383 18.606 19.000 -0.019 0.000 0.810 43 A HN 0.148 nan 8.150 nan 0.000 0.445 44 I N -1.451 119.096 120.570 -0.038 0.000 2.333 44 I HA -0.143 4.027 4.170 -0.000 0.000 0.246 44 I C 2.751 178.706 176.117 -0.271 0.000 1.106 44 I CA 1.121 62.342 61.300 -0.131 0.000 1.411 44 I CB -0.294 37.651 38.000 -0.090 0.000 1.082 44 I HN 0.356 nan 8.210 nan 0.000 0.420 45 S N 0.425 116.007 115.700 -0.196 0.000 2.372 45 S HA -0.247 4.223 4.470 -0.000 0.000 0.227 45 S C 2.094 176.609 174.600 -0.142 0.000 1.044 45 S CA 2.533 60.620 58.200 -0.188 0.000 1.050 45 S CB -0.335 62.917 63.200 0.087 0.000 0.901 45 S HN 0.425 nan 8.310 nan 0.000 0.447 46 T N 1.677 116.179 114.554 -0.087 0.000 2.746 46 T HA 0.018 4.368 4.350 -0.000 0.000 0.267 46 T C 2.015 176.667 174.700 -0.079 0.000 1.039 46 T CA 1.295 63.354 62.100 -0.069 0.000 1.142 46 T CB -0.595 68.243 68.868 -0.051 0.000 0.866 46 T HN 0.522 nan 8.240 nan 0.000 0.444 47 A N 0.772 123.533 122.820 -0.097 0.000 1.930 47 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 47 A C 2.544 180.065 177.584 -0.106 0.000 1.175 47 A CA 1.139 53.124 52.037 -0.087 0.000 0.627 47 A CB -0.832 18.116 19.000 -0.086 0.000 0.815 47 A HN 0.363 nan 8.150 nan 0.000 0.443 48 V N -0.327 119.481 119.914 -0.177 0.000 2.358 48 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 48 V C 2.410 178.441 176.094 -0.105 0.000 1.047 48 V CA 2.014 64.202 62.300 -0.187 0.000 1.035 48 V CB -0.727 30.861 31.823 -0.391 0.000 0.658 48 V HN 0.427 nan 8.190 nan 0.000 0.452 49 R N 0.179 120.625 120.500 -0.089 0.000 2.339 49 R HA 0.077 4.417 4.340 -0.000 0.000 0.199 49 R C 0.423 176.704 176.300 -0.030 0.000 1.018 49 R CA 0.048 56.123 56.100 -0.042 0.000 1.036 49 R CB -0.342 29.940 30.300 -0.030 0.000 0.899 49 R HN 0.223 nan 8.270 nan 0.000 0.473 50 K N -1.007 119.370 120.400 -0.038 0.000 3.239 50 K HA -0.176 4.144 4.320 -0.000 0.000 0.270 50 K C -0.814 175.778 176.600 -0.013 0.000 1.049 50 K CA 0.946 57.220 56.287 -0.021 0.000 0.769 50 K CB -2.375 30.120 32.500 -0.008 0.000 1.305 50 K HN 0.331 nan 8.250 nan 0.000 0.469 51 A N -0.162 122.646 122.820 -0.021 0.000 2.366 51 A HA 0.589 4.909 4.320 -0.000 0.000 0.272 51 A C 1.452 179.032 177.584 -0.006 0.000 1.135 51 A CA 0.715 52.741 52.037 -0.017 0.000 0.804 51 A CB 0.597 19.580 19.000 -0.028 0.000 1.064 51 A HN 1.276 nan 8.150 nan 0.000 0.499 52 G N 1.764 110.567 108.800 0.004 0.000 2.132 52 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.234 52 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.234 52 G C 0.772 175.710 174.900 0.063 0.000 0.989 52 G CA 0.219 45.340 45.100 0.035 0.000 0.676 52 G HN 0.858 nan 8.290 nan 0.000 0.522 53 I N 0.621 121.217 120.570 0.043 0.000 2.493 53 I HA 0.015 4.185 4.170 -0.000 0.000 0.254 53 I C 2.643 178.802 176.117 0.070 0.000 1.160 53 I CA 2.256 63.585 61.300 0.048 0.000 1.445 53 I CB -0.740 37.278 38.000 0.030 0.000 1.086 53 I HN 0.410 nan 8.210 nan 0.000 0.433 54 A N -0.748 122.119 122.820 0.079 0.000 1.930 54 A HA -0.158 4.161 4.320 -0.000 0.000 0.215 54 A C 0.954 178.627 177.584 0.148 0.000 1.176 54 A CA 0.582 52.676 52.037 0.095 0.000 0.632 54 A CB -0.707 18.344 19.000 0.084 0.000 0.819 54 A HN 0.512 nan 8.150 nan 0.000 0.445 55 H N 0.838 119.923 119.070 0.026 0.000 2.934 55 H HA 0.446 5.002 4.556 -0.000 0.000 0.273 55 H C -0.375 174.981 175.328 0.046 0.000 1.121 55 H CA -0.462 55.604 56.048 0.030 0.000 1.451 55 H CB -0.287 29.484 29.762 0.015 0.000 1.469 55 H HN 0.209 nan 8.280 nan 0.000 0.476 56 L N 2.656 123.858 121.223 -0.035 0.000 0.596 56 L HA -0.319 4.021 4.340 -0.000 0.000 0.356 56 L C -0.349 176.609 176.870 0.147 0.000 1.005 56 L CA 0.635 55.506 54.840 0.052 0.000 1.223 56 L CB -1.707 40.334 42.059 -0.030 0.000 0.021 56 L HN 0.735 nan 8.230 nan 0.000 0.096 57 Y N 0.464 120.747 120.300 -0.029 0.000 2.374 57 Y HA 0.758 5.307 4.550 -0.000 0.000 0.322 57 Y C 1.058 176.952 175.900 -0.010 0.000 1.275 57 Y CA -0.937 57.155 58.100 -0.014 0.000 1.307 57 Y CB 0.078 38.529 38.460 -0.014 0.000 1.282 57 Y HN 0.765 nan 8.280 nan 0.000 0.509 58 G N 1.026 109.807 108.800 -0.032 0.000 2.744 58 G HA2 0.192 4.152 3.960 -0.000 0.000 0.257 58 G HA3 0.192 4.152 3.960 -0.000 0.000 0.257 58 G C -0.898 173.844 174.900 -0.264 0.000 1.244 58 G CA -0.560 44.470 45.100 -0.117 0.000 0.916 58 G HN 0.981 nan 8.290 nan 0.000 0.564 59 I N -0.084 120.386 120.570 -0.167 0.000 2.412 59 I HA 0.557 4.727 4.170 -0.000 0.000 0.296 59 I C 0.634 176.703 176.117 -0.079 0.000 0.987 59 I CA 0.351 61.554 61.300 -0.162 0.000 1.180 59 I CB 1.204 39.130 38.000 -0.123 0.000 1.340 59 I HN 1.358 nan 8.210 nan 0.000 0.455 60 A N 4.266 127.051 122.820 -0.059 0.000 6.643 60 A HA 0.266 4.585 4.320 -0.000 0.000 0.230 60 A C 0.280 177.869 177.584 0.009 0.000 2.273 60 A CA 0.100 52.127 52.037 -0.016 0.000 0.690 60 A CB -2.065 16.925 19.000 -0.016 0.000 0.908 60 A HN 2.641 nan 8.150 nan 0.000 0.366 61 G N -2.949 105.861 108.800 0.016 0.000 3.363 61 G HA2 0.565 4.524 3.960 -0.000 0.000 0.685 61 G HA3 0.565 4.524 3.960 -0.000 0.000 0.685 61 G C 0.162 175.081 174.900 0.032 0.000 1.199 61 G CA 0.920 46.036 45.100 0.026 0.000 0.946 61 G HN 2.965 nan 8.290 nan 0.000 0.558 62 S N -0.020 115.695 115.700 0.025 0.000 5.096 62 S HA 0.389 4.859 4.470 -0.000 0.000 0.162 62 S C 1.253 175.865 174.600 0.020 0.000 1.106 62 S CA 1.400 59.614 58.200 0.024 0.000 1.330 62 S CB 0.638 63.850 63.200 0.021 0.000 1.881 62 S HN 1.314 nan 8.310 nan 0.000 0.584 63 T N 0.857 115.421 114.554 0.017 0.000 3.098 63 T HA 0.327 4.677 4.350 -0.000 0.000 0.256 63 T C 0.765 175.474 174.700 0.014 0.000 0.921 63 T CA 0.366 62.475 62.100 0.015 0.000 0.916 63 T CB -0.122 68.754 68.868 0.013 0.000 1.246 63 T HN 0.406 nan 8.240 nan 0.000 0.511 64 N N 0.811 119.519 118.700 0.013 0.000 2.394 64 N HA -0.269 4.471 4.740 -0.000 0.000 0.164 64 N C 0.939 176.457 175.510 0.012 0.000 0.420 64 N CA 2.770 55.827 53.050 0.012 0.000 1.547 64 N CB -1.177 37.318 38.487 0.013 0.000 1.343 64 N HN 0.266 nan 8.380 nan 0.000 0.403 65 V N -1.226 118.696 119.914 0.014 0.000 3.103 65 V HA 0.218 4.338 4.120 -0.000 0.000 0.229 65 V C 1.433 177.536 176.094 0.015 0.000 1.304 65 V CA 1.832 64.140 62.300 0.014 0.000 1.298 65 V CB 0.488 32.320 31.823 0.015 0.000 1.093 65 V HN 0.946 nan 8.190 nan 0.000 0.489 66 T N -2.275 112.289 114.554 0.017 0.000 1.930 66 T HA 0.308 4.657 4.350 -0.000 0.000 0.170 66 T C 1.155 175.866 174.700 0.018 0.000 0.695 66 T CA 0.495 62.605 62.100 0.017 0.000 1.111 66 T CB 0.235 69.114 68.868 0.019 0.000 2.969 66 T HN 0.426 nan 8.240 nan 0.000 0.407 67 G N 2.264 111.075 108.800 0.019 0.000 2.726 67 G HA2 0.386 4.346 3.960 -0.000 0.000 0.283 67 G HA3 0.386 4.346 3.960 -0.000 0.000 0.283 67 G C -0.554 174.358 174.900 0.020 0.000 0.689 67 G CA 0.004 45.116 45.100 0.020 0.000 2.087 67 G HN 0.715 nan 8.290 nan 0.000 0.546 68 D N 0.353 120.765 120.400 0.019 0.000 2.229 68 D HA 0.466 5.105 4.640 -0.000 0.000 0.249 68 D C 1.153 177.466 176.300 0.021 0.000 1.027 68 D CA -0.495 53.517 54.000 0.020 0.000 0.923 68 D CB 1.226 42.037 40.800 0.019 0.000 1.174 68 D HN 0.451 nan 8.370 nan 0.000 0.443 69 Q N 0.775 120.589 119.800 0.024 0.000 2.102 69 Q HA 0.133 4.473 4.340 -0.000 0.000 0.157 69 Q C 0.292 176.311 176.000 0.033 0.000 0.620 69 Q CA -0.089 55.731 55.803 0.027 0.000 0.880 69 Q CB 0.856 29.609 28.738 0.026 0.000 1.113 69 Q HN 0.294 nan 8.270 nan 0.000 0.320 70 V N -1.618 118.313 119.914 0.029 0.000 3.486 70 V HA 0.397 4.517 4.120 -0.000 0.000 0.335 70 V C -0.066 176.038 176.094 0.018 0.000 1.506 70 V CA -0.468 61.850 62.300 0.029 0.000 1.206 70 V CB 0.580 32.424 31.823 0.036 0.000 1.049 70 V HN 0.304 nan 8.190 nan 0.000 0.502 71 K N 2.372 122.782 120.400 0.017 0.000 2.404 71 K HA -0.029 4.291 4.320 -0.000 0.000 0.271 71 K C 0.832 177.436 176.600 0.007 0.000 1.130 71 K CA 0.945 57.239 56.287 0.013 0.000 1.181 71 K CB 0.200 32.708 32.500 0.015 0.000 0.840 71 K HN 0.513 nan 8.250 nan 0.000 0.483 72 K N 3.737 124.139 120.400 0.004 0.000 2.503 72 K HA -0.051 4.269 4.320 -0.000 0.000 0.153 72 K C 1.174 177.771 176.600 -0.004 0.000 1.954 72 K CA 0.127 56.413 56.287 -0.002 0.000 1.268 72 K CB -0.446 32.048 32.500 -0.010 0.000 2.075 72 K HN 0.516 nan 8.250 nan 0.000 0.552 73 L N 2.877 124.097 121.223 -0.005 0.000 2.349 73 L HA -0.082 4.258 4.340 -0.000 0.000 0.220 73 L C 1.318 178.187 176.870 -0.003 0.000 1.130 73 L CA 2.267 57.100 54.840 -0.011 0.000 0.791 73 L CB -0.367 41.681 42.059 -0.017 0.000 0.918 73 L HN 0.231 nan 8.230 nan 0.000 0.444 74 D N -2.146 118.259 120.400 0.008 0.000 2.317 74 D HA -0.081 4.559 4.640 -0.000 0.000 0.211 74 D C 1.865 178.179 176.300 0.022 0.000 0.966 74 D CA 0.763 54.776 54.000 0.020 0.000 0.876 74 D CB 0.344 41.157 40.800 0.021 0.000 0.927 74 D HN 0.240 nan 8.370 nan 0.000 0.519 75 V N 0.160 120.082 119.914 0.013 0.000 3.125 75 V HA 0.023 4.143 4.120 -0.000 0.000 0.249 75 V C 2.011 178.114 176.094 0.014 0.000 1.113 75 V CA 0.390 62.699 62.300 0.015 0.000 1.106 75 V CB 0.135 31.962 31.823 0.007 0.000 0.768 75 V HN 0.226 nan 8.190 nan 0.000 0.468 76 L N 0.460 121.685 121.223 0.003 0.000 2.056 76 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 76 L C 2.445 179.316 176.870 0.002 0.000 1.078 76 L CA 2.113 56.950 54.840 -0.004 0.000 0.749 76 L CB -0.618 41.430 42.059 -0.017 0.000 0.901 76 L HN 0.247 nan 8.230 nan 0.000 0.433 77 S N -0.006 115.699 115.700 0.009 0.000 2.359 77 S HA -0.219 4.251 4.470 -0.000 0.000 0.224 77 S C 1.844 176.473 174.600 0.049 0.000 1.035 77 S CA 1.668 59.882 58.200 0.023 0.000 1.018 77 S CB -0.690 62.537 63.200 0.045 0.000 0.876 77 S HN 0.598 nan 8.310 nan 0.000 0.448 78 N N 1.317 120.065 118.700 0.079 0.000 2.120 78 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 78 N C 1.223 176.789 175.510 0.092 0.000 1.024 78 N CA 1.398 54.529 53.050 0.135 0.000 0.852 78 N CB -0.177 38.379 38.487 0.115 0.000 1.003 78 N HN 0.260 nan 8.380 nan 0.000 0.424 79 D N -0.191 120.238 120.400 0.047 0.000 2.183 79 D HA -0.073 4.567 4.640 -0.000 0.000 0.203 79 D C 1.947 178.250 176.300 0.005 0.000 0.969 79 D CA 0.437 54.454 54.000 0.029 0.000 0.842 79 D CB -0.013 40.797 40.800 0.016 0.000 0.957 79 D HN 0.333 nan 8.370 nan 0.000 0.484 80 L N 0.505 121.722 121.223 -0.009 0.000 2.005 80 L HA -0.149 4.190 4.340 -0.000 0.000 0.207 80 L C 2.598 179.424 176.870 -0.073 0.000 1.072 80 L CA 0.725 55.544 54.840 -0.035 0.000 0.744 80 L CB -0.346 41.693 42.059 -0.034 0.000 0.895 80 L HN -0.081 nan 8.230 nan 0.000 0.433 81 V N 0.330 120.177 119.914 -0.111 0.000 2.287 81 V HA -0.325 3.794 4.120 -0.000 0.000 0.248 81 V C 2.276 178.219 176.094 -0.253 0.000 1.053 81 V CA 1.961 64.095 62.300 -0.276 0.000 1.027 81 V CB -0.394 31.116 31.823 -0.522 0.000 0.646 81 V HN 0.317 nan 8.190 nan 0.000 0.447 82 I N 0.313 120.828 120.570 -0.092 0.000 2.133 82 I HA -0.228 3.942 4.170 -0.000 0.000 0.238 82 I C 2.346 178.459 176.117 -0.006 0.000 1.074 82 I CA 2.007 63.311 61.300 0.007 0.000 1.342 82 I CB -0.705 37.353 38.000 0.098 0.000 1.053 82 I HN 0.307 nan 8.210 nan 0.000 0.404 83 N N 0.584 119.282 118.700 -0.004 0.000 2.094 83 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 83 N C 1.778 177.280 175.510 -0.013 0.000 1.023 83 N CA 1.286 54.337 53.050 0.002 0.000 0.857 83 N CB -0.489 37.997 38.487 -0.002 0.000 1.013 83 N HN 0.123 nan 8.380 nan 0.000 0.426 84 V N 0.872 120.756 119.914 -0.049 0.000 2.261 84 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 84 V C 2.178 178.234 176.094 -0.063 0.000 1.047 84 V CA 1.359 63.619 62.300 -0.067 0.000 1.015 84 V CB -0.629 31.134 31.823 -0.100 0.000 0.642 84 V HN 0.301 nan 8.190 nan 0.000 0.446 85 L N -0.563 120.608 121.223 -0.086 0.000 2.131 85 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 85 L C 2.559 179.444 176.870 0.025 0.000 1.092 85 L CA 1.619 56.421 54.840 -0.063 0.000 0.759 85 L CB -0.623 41.373 42.059 -0.104 0.000 0.903 85 L HN 0.317 nan 8.230 nan 0.000 0.435 86 K N -0.492 119.937 120.400 0.048 0.000 2.155 86 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 86 K C 2.113 178.844 176.600 0.218 0.000 1.052 86 K CA 1.167 57.519 56.287 0.107 0.000 0.948 86 K CB 0.014 32.565 32.500 0.086 0.000 0.728 86 K HN 0.132 nan 8.250 nan 0.000 0.448 87 S N 0.623 116.408 115.700 0.141 0.000 2.527 87 S HA -0.056 4.414 4.470 -0.000 0.000 0.222 87 S C 1.818 176.419 174.600 0.002 0.000 0.985 87 S CA 0.887 59.149 58.200 0.103 0.000 0.921 87 S CB 0.056 63.242 63.200 -0.023 0.000 0.772 87 S HN 0.380 nan 8.310 nan 0.000 0.529 88 S N 0.866 116.608 115.700 0.070 0.000 2.453 88 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 88 S C 0.692 175.405 174.600 0.188 0.000 1.005 88 S CA 0.263 58.482 58.200 0.031 0.000 0.949 88 S CB -0.699 62.505 63.200 0.005 0.000 0.774 88 S HN 0.320 nan 8.310 nan 0.000 0.510 89 F N -0.111 119.837 119.950 -0.003 0.000 3.034 89 F HA -0.250 4.277 4.527 -0.000 0.000 0.286 89 F C 1.282 177.103 175.800 0.034 0.000 0.804 89 F CA -0.019 57.988 58.000 0.012 0.000 1.161 89 F CB -1.775 37.230 39.000 0.007 0.000 1.317 89 F HN 0.449 nan 8.300 nan 0.000 0.453 90 A N -1.106 121.840 122.820 0.209 0.000 2.431 90 A HA 0.469 4.789 4.320 -0.000 0.000 0.239 90 A C 1.096 178.809 177.584 0.214 0.000 1.230 90 A CA 0.890 53.048 52.037 0.203 0.000 0.928 90 A CB 0.135 19.235 19.000 0.166 0.000 1.006 90 A HN 0.446 nan 8.150 nan 0.000 0.520 91 T N -4.395 110.245 114.554 0.142 0.000 2.930 91 T HA 0.460 4.809 4.350 -0.000 0.000 0.290 91 T C 0.578 175.319 174.700 0.069 0.000 1.052 91 T CA -0.011 62.166 62.100 0.128 0.000 1.017 91 T CB 1.498 70.438 68.868 0.120 0.000 1.137 91 T HN 0.709 nan 8.240 nan 0.000 0.511 92 C N -0.118 119.221 119.300 0.064 0.000 3.913 92 C HA 0.644 5.104 4.460 -0.000 0.000 0.535 92 C C -0.266 174.748 174.990 0.040 0.000 1.470 92 C CA -0.292 58.743 59.018 0.029 0.000 2.358 92 C CB -0.527 27.216 27.740 0.004 0.000 3.527 92 C HN 0.687 nan 8.230 nan 0.000 0.611 93 V N 2.453 122.408 119.914 0.068 0.000 2.623 93 V HA 0.580 4.700 4.120 -0.000 0.000 0.304 93 V C -0.901 175.262 176.094 0.115 0.000 1.054 93 V CA -0.211 62.132 62.300 0.071 0.000 0.882 93 V CB 1.740 33.593 31.823 0.050 0.000 1.002 93 V HN 0.393 nan 8.190 nan 0.000 0.424 94 L N 4.537 125.830 121.223 0.117 0.000 2.362 94 L HA 0.739 5.079 4.340 -0.000 0.000 0.275 94 L C -0.883 176.034 176.870 0.080 0.000 0.998 94 L CA -0.914 54.034 54.840 0.179 0.000 0.820 94 L CB 2.317 44.531 42.059 0.259 0.000 1.270 94 L HN 0.359 nan 8.230 nan 0.000 0.415 95 V N 1.830 121.757 119.914 0.022 0.000 2.350 95 V HA 0.402 4.522 4.120 -0.000 0.000 0.285 95 V C -0.100 175.690 176.094 -0.507 0.000 1.014 95 V CA -0.241 61.988 62.300 -0.119 0.000 0.831 95 V CB 1.716 33.542 31.823 0.005 0.000 1.000 95 V HN 0.818 nan 8.190 nan 0.000 0.433 96 S N 2.806 118.156 115.700 -0.583 0.000 2.532 96 S HA 0.355 4.825 4.470 -0.000 0.000 0.301 96 S C 0.849 175.046 174.600 -0.672 0.000 1.083 96 S CA -0.522 57.095 58.200 -0.972 0.000 1.025 96 S CB 1.903 64.678 63.200 -0.709 0.000 1.056 96 S HN 0.878 nan 8.310 nan 0.000 0.494 97 E N 1.536 121.147 120.200 -0.981 0.000 2.338 97 E HA -0.089 4.261 4.350 -0.000 0.000 0.197 97 E C 0.207 176.602 176.600 -0.341 0.000 1.007 97 E CA 0.847 56.775 56.400 -0.787 0.000 0.849 97 E CB 0.135 29.429 29.700 -0.677 0.000 0.774 97 E HN 0.616 nan 8.360 nan 0.000 0.506 98 E N 1.096 121.141 120.200 -0.258 0.000 2.437 98 E HA 0.104 4.454 4.350 -0.000 0.000 0.189 98 E C -0.858 175.690 176.600 -0.087 0.000 1.054 98 E CA 0.240 56.560 56.400 -0.133 0.000 0.874 98 E CB 0.318 29.977 29.700 -0.068 0.000 1.011 98 E HN 0.218 nan 8.360 nan 0.000 0.474 99 D N -0.085 120.271 120.400 -0.074 0.000 2.896 99 D HA 0.098 4.738 4.640 -0.000 0.000 0.241 99 D C 0.692 177.064 176.300 0.120 0.000 1.188 99 D CA -0.566 53.437 54.000 0.005 0.000 0.879 99 D CB 1.980 42.784 40.800 0.005 0.000 1.553 99 D HN -0.328 nan 8.370 nan 0.000 0.515 100 K N 1.138 121.593 120.400 0.092 0.000 2.209 100 K HA -0.055 4.264 4.320 -0.000 0.000 0.204 100 K C -0.385 176.336 176.600 0.202 0.000 1.048 100 K CA 1.142 57.526 56.287 0.162 0.000 0.940 100 K CB 0.060 32.603 32.500 0.071 0.000 0.729 100 K HN 0.431 nan 8.250 nan 0.000 0.451 101 N N -1.594 117.171 118.700 0.109 0.000 2.509 101 N HA 0.322 5.062 4.740 -0.000 0.000 0.280 101 N C -1.551 173.968 175.510 0.014 0.000 1.306 101 N CA -0.547 52.528 53.050 0.043 0.000 0.782 101 N CB 1.584 40.086 38.487 0.026 0.000 1.493 101 N HN 0.028 nan 8.380 nan 0.000 0.498 102 A N 0.644 123.456 122.820 -0.014 0.000 2.462 102 A HA 0.310 4.630 4.320 -0.000 0.000 0.243 102 A C -0.222 177.368 177.584 0.011 0.000 1.076 102 A CA -0.105 51.925 52.037 -0.012 0.000 0.773 102 A CB -0.175 18.815 19.000 -0.017 0.000 1.010 102 A HN 0.539 nan 8.150 nan 0.000 0.493 103 I N 3.389 123.975 120.570 0.026 0.000 2.322 103 I HA 0.128 4.298 4.170 -0.000 0.000 0.292 103 I C -0.417 175.724 176.117 0.040 0.000 1.060 103 I CA -0.191 61.133 61.300 0.041 0.000 1.309 103 I CB 0.282 38.324 38.000 0.069 0.000 1.415 103 I HN 0.350 nan 8.210 nan 0.000 0.492 104 I N 7.600 128.185 120.570 0.025 0.000 2.325 104 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 104 I C 0.468 176.594 176.117 0.016 0.000 1.019 104 I CA -0.214 61.097 61.300 0.018 0.000 1.302 104 I CB 1.215 39.219 38.000 0.006 0.000 1.401 104 I HN 0.165 nan 8.210 nan 0.000 0.485 105 V N 6.082 126.006 119.914 0.016 0.000 2.775 105 V HA 0.127 4.247 4.120 -0.000 0.000 0.299 105 V C 0.351 176.434 176.094 -0.018 0.000 1.062 105 V CA -0.861 61.442 62.300 0.006 0.000 1.063 105 V CB 0.434 32.261 31.823 0.007 0.000 0.994 105 V HN 0.624 nan 8.190 nan 0.000 0.483 106 E N 4.840 125.023 120.200 -0.028 0.000 2.413 106 E HA 0.124 4.474 4.350 -0.000 0.000 0.263 106 E C -1.809 174.746 176.600 -0.074 0.000 1.015 106 E CA -1.378 54.997 56.400 -0.042 0.000 0.916 106 E CB -0.082 29.595 29.700 -0.038 0.000 0.947 106 E HN 0.374 nan 8.360 nan 0.000 0.440 107 P HA -0.282 nan 4.420 nan 0.000 0.216 107 P C 0.825 178.051 177.300 -0.123 0.000 1.157 107 P CA 1.648 64.701 63.100 -0.079 0.000 0.880 107 P CB 0.074 31.740 31.700 -0.056 0.000 0.791 108 E N 0.090 120.213 120.200 -0.128 0.000 2.401 108 E HA -0.171 4.179 4.350 -0.000 0.000 0.199 108 E C 1.082 177.459 176.600 -0.372 0.000 1.023 108 E CA 1.059 57.353 56.400 -0.177 0.000 0.859 108 E CB -0.520 29.114 29.700 -0.110 0.000 0.780 108 E HN 0.336 nan 8.360 nan 0.000 0.523 109 K N 0.514 120.677 120.400 -0.395 0.000 2.438 109 K HA 0.175 4.495 4.320 -0.000 0.000 0.206 109 K C 0.342 176.682 176.600 -0.433 0.000 1.081 109 K CA -0.489 55.379 56.287 -0.698 0.000 1.053 109 K CB 0.693 32.969 32.500 -0.374 0.000 0.908 109 K HN -0.104 nan 8.250 nan 0.000 0.556 110 R N 1.315 121.666 120.500 -0.248 0.000 2.583 110 R HA 0.024 4.364 4.340 -0.000 0.000 0.274 110 R C 0.078 176.321 176.300 -0.096 0.000 0.998 110 R CA 0.553 56.575 56.100 -0.129 0.000 1.081 110 R CB 0.311 30.555 30.300 -0.095 0.000 0.940 110 R HN 0.230 nan 8.270 nan 0.000 0.413 111 G N 1.541 110.325 108.800 -0.027 0.000 3.140 111 G HA2 0.236 4.196 3.960 -0.000 0.000 0.271 111 G HA3 0.236 4.196 3.960 -0.000 0.000 0.271 111 G C -0.582 174.313 174.900 -0.010 0.000 1.370 111 G CA -0.567 44.545 45.100 0.020 0.000 1.014 111 G HN 0.664 nan 8.290 nan 0.000 0.541 112 K N -1.486 118.882 120.400 -0.053 0.000 2.358 112 K HA 0.281 4.601 4.320 -0.000 0.000 0.197 112 K C -0.809 175.590 176.600 -0.335 0.000 1.025 112 K CA -0.106 56.049 56.287 -0.219 0.000 1.104 112 K CB 0.146 32.442 32.500 -0.339 0.000 0.855 112 K HN 0.331 nan 8.250 nan 0.000 0.531 113 Y N 0.886 121.208 120.300 0.036 0.000 2.387 113 Y HA 0.357 4.907 4.550 -0.000 0.000 0.330 113 Y C -0.030 175.916 175.900 0.076 0.000 1.133 113 Y CA -1.168 56.965 58.100 0.055 0.000 1.152 113 Y CB 1.791 40.274 38.460 0.038 0.000 1.215 113 Y HN -0.299 nan 8.280 nan 0.000 0.466 114 V N 3.991 124.067 119.914 0.271 0.000 2.427 114 V HA 0.496 4.616 4.120 -0.000 0.000 0.286 114 V C -0.574 175.691 176.094 0.285 0.000 1.034 114 V CA -0.814 61.629 62.300 0.238 0.000 0.893 114 V CB 1.364 33.323 31.823 0.226 0.000 0.982 114 V HN 0.507 nan 8.190 nan 0.000 0.452 115 V N 3.530 123.600 119.914 0.259 0.000 2.531 115 V HA 0.459 4.579 4.120 -0.000 0.000 0.301 115 V C -0.410 175.901 176.094 0.362 0.000 1.034 115 V CA -0.466 62.009 62.300 0.292 0.000 0.865 115 V CB 1.807 33.779 31.823 0.248 0.000 0.995 115 V HN 0.974 nan 8.190 nan 0.000 0.424 116 C N 6.064 125.587 119.300 0.372 0.000 2.345 116 C HA 0.922 5.382 4.460 -0.000 0.000 0.323 116 C C -0.373 174.867 174.990 0.417 0.000 1.276 116 C CA -0.845 58.363 59.018 0.316 0.000 1.543 116 C CB 0.027 27.963 27.740 0.327 0.000 2.211 116 C HN 0.864 nan 8.230 nan 0.000 0.493 117 F N 0.164 120.221 119.950 0.179 0.000 2.686 117 F HA 0.701 5.228 4.527 -0.000 0.000 0.311 117 F C -1.141 174.675 175.800 0.027 0.000 1.128 117 F CA -1.064 57.033 58.000 0.163 0.000 0.946 117 F CB 1.093 40.181 39.000 0.147 0.000 1.336 117 F HN 0.316 nan 8.300 nan 0.000 0.457 118 D N 2.198 122.777 120.400 0.298 0.000 2.454 118 D HA 0.446 5.086 4.640 -0.000 0.000 0.247 118 D C -2.165 174.309 176.300 0.289 0.000 1.129 118 D CA -2.465 51.629 54.000 0.157 0.000 0.877 118 D CB 1.990 42.926 40.800 0.226 0.000 1.082 118 D HN 0.173 nan 8.370 nan 0.000 0.537 119 P HA -0.111 nan 4.420 nan 0.000 0.214 119 P C -0.031 177.402 177.300 0.221 0.000 1.169 119 P CA 0.755 64.035 63.100 0.299 0.000 0.908 119 P CB 0.352 32.202 31.700 0.250 0.000 0.791 120 L N -0.917 120.408 121.223 0.170 0.000 2.485 120 L HA 0.365 4.705 4.340 -0.000 0.000 0.260 120 L C -1.037 175.911 176.870 0.130 0.000 0.998 120 L CA -0.812 54.128 54.840 0.167 0.000 0.883 120 L CB 0.982 43.109 42.059 0.114 0.000 1.196 120 L HN -0.254 nan 8.230 nan 0.000 0.443 121 D N 3.076 123.555 120.400 0.131 0.000 2.255 121 D HA 0.612 5.252 4.640 -0.000 0.000 0.249 121 D C 0.768 177.110 176.300 0.070 0.000 1.078 121 D CA 0.978 55.030 54.000 0.087 0.000 0.896 121 D CB 1.138 41.973 40.800 0.058 0.000 1.194 121 D HN 0.829 nan 8.370 nan 0.000 0.429 122 G N 2.286 111.122 108.800 0.060 0.000 2.392 122 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 122 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 122 G C 0.907 175.842 174.900 0.058 0.000 1.097 122 G CA 0.393 45.523 45.100 0.050 0.000 0.840 122 G HN 0.628 nan 8.290 nan 0.000 0.492 123 S N -0.270 115.468 115.700 0.063 0.000 2.356 123 S HA -0.137 4.332 4.470 -0.000 0.000 0.223 123 S C 2.668 177.301 174.600 0.055 0.000 1.032 123 S CA 2.051 60.285 58.200 0.057 0.000 1.005 123 S CB -0.569 62.664 63.200 0.054 0.000 0.867 123 S HN 1.922 nan 8.310 nan 0.000 0.449 124 S N 1.766 117.506 115.700 0.066 0.000 2.537 124 S HA 0.037 4.507 4.470 -0.000 0.000 0.240 124 S C 1.485 176.119 174.600 0.056 0.000 0.981 124 S CA 0.729 58.969 58.200 0.067 0.000 0.948 124 S CB -0.531 62.724 63.200 0.091 0.000 0.759 124 S HN 0.534 nan 8.310 nan 0.000 0.531 125 N N 1.031 119.760 118.700 0.049 0.000 2.414 125 N HA 0.305 5.045 4.740 -0.000 0.000 0.177 125 N C 1.542 177.075 175.510 0.038 0.000 1.062 125 N CA 0.561 53.635 53.050 0.040 0.000 0.890 125 N CB -0.166 38.340 38.487 0.031 0.000 1.070 125 N HN 0.409 nan 8.380 nan 0.000 0.454 126 I N 1.757 122.351 120.570 0.040 0.000 2.094 126 I HA -0.360 3.810 4.170 -0.000 0.000 0.236 126 I C 1.532 177.666 176.117 0.029 0.000 1.016 126 I CA 1.722 63.042 61.300 0.035 0.000 1.294 126 I CB -0.541 37.478 38.000 0.032 0.000 1.006 126 I HN -0.002 nan 8.210 nan 0.000 0.397 127 D N 0.546 120.963 120.400 0.029 0.000 2.158 127 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 127 D C 2.013 178.328 176.300 0.025 0.000 0.995 127 D CA 1.691 55.706 54.000 0.026 0.000 0.846 127 D CB -0.346 40.470 40.800 0.027 0.000 0.941 127 D HN 0.633 nan 8.370 nan 0.000 0.456 128 C N -0.792 118.525 119.300 0.028 0.000 2.613 128 C HA 0.403 4.863 4.460 -0.000 0.000 0.273 128 C C 1.343 176.348 174.990 0.025 0.000 1.304 128 C CA -0.614 58.420 59.018 0.026 0.000 1.702 128 C CB -1.490 26.267 27.740 0.029 0.000 1.792 128 C HN 0.408 nan 8.230 nan 0.000 0.588 129 L N -0.968 120.271 121.223 0.026 0.000 4.291 129 L HA -0.158 4.182 4.340 -0.000 0.000 0.413 129 L C 0.429 177.317 176.870 0.030 0.000 1.162 129 L CA -0.099 54.756 54.840 0.026 0.000 0.961 129 L CB -2.294 39.779 42.059 0.022 0.000 2.095 129 L HN 0.396 nan 8.230 nan 0.000 0.838 130 V N -0.083 119.848 119.914 0.029 0.000 3.003 130 V HA 0.168 4.288 4.120 -0.000 0.000 0.305 130 V C 1.319 177.433 176.094 0.033 0.000 1.078 130 V CA 0.123 62.438 62.300 0.025 0.000 1.083 130 V CB 1.701 33.534 31.823 0.016 0.000 1.039 130 V HN 0.311 nan 8.190 nan 0.000 0.481 131 S N 3.982 119.697 115.700 0.026 0.000 2.558 131 S HA 0.273 4.743 4.470 -0.000 0.000 0.293 131 S C -0.134 174.492 174.600 0.043 0.000 1.292 131 S CA 0.071 58.294 58.200 0.038 0.000 1.063 131 S CB -0.311 62.891 63.200 0.003 0.000 0.831 131 S HN 0.567 nan 8.310 nan 0.000 0.499 132 I N -0.866 119.771 120.570 0.112 0.000 3.145 132 I HA 1.040 5.209 4.170 -0.000 0.000 0.313 132 I C 0.199 176.426 176.117 0.183 0.000 1.122 132 I CA -1.156 60.227 61.300 0.139 0.000 0.987 132 I CB 2.196 40.302 38.000 0.176 0.000 1.236 132 I HN 0.649 nan 8.210 nan 0.000 0.453 133 G N 0.665 109.539 108.800 0.123 0.000 2.721 133 G HA2 0.655 4.615 3.960 -0.000 0.000 0.296 133 G HA3 0.655 4.615 3.960 -0.000 0.000 0.296 133 G C -1.668 173.305 174.900 0.123 0.000 1.383 133 G CA -0.580 44.476 45.100 -0.072 0.000 0.788 133 G HN 0.646 nan 8.290 nan 0.000 0.500 134 T N 0.582 115.178 114.554 0.069 0.000 2.824 134 T HA 0.634 4.983 4.350 -0.000 0.000 0.282 134 T C -0.415 174.405 174.700 0.199 0.000 0.993 134 T CA -0.102 62.125 62.100 0.211 0.000 0.967 134 T CB 1.157 70.198 68.868 0.288 0.000 0.960 134 T HN 0.417 nan 8.240 nan 0.000 0.441 135 I N 3.947 124.649 120.570 0.220 0.000 2.530 135 I HA 0.726 4.896 4.170 -0.000 0.000 0.297 135 I C -0.921 175.359 176.117 0.270 0.000 1.011 135 I CA -1.190 60.194 61.300 0.140 0.000 1.107 135 I CB 1.654 39.706 38.000 0.086 0.000 1.285 135 I HN 0.637 nan 8.210 nan 0.000 0.436 136 F N 2.221 122.261 119.950 0.150 0.000 2.631 136 F HA 0.930 5.457 4.527 -0.000 0.000 0.308 136 F C -0.504 175.322 175.800 0.044 0.000 1.097 136 F CA -1.070 57.012 58.000 0.136 0.000 0.952 136 F CB 1.616 40.650 39.000 0.057 0.000 1.307 136 F HN 0.431 nan 8.300 nan 0.000 0.450 137 G N 2.947 111.903 108.800 0.260 0.000 2.707 137 G HA2 0.632 4.592 3.960 -0.000 0.000 0.299 137 G HA3 0.632 4.592 3.960 -0.000 0.000 0.299 137 G C -1.815 173.070 174.900 -0.024 0.000 1.442 137 G CA -0.814 44.283 45.100 -0.005 0.000 1.009 137 G HN 0.617 nan 8.290 nan 0.000 0.515 138 I N 2.246 122.717 120.570 -0.164 0.000 2.339 138 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 138 I C -0.878 175.113 176.117 -0.211 0.000 0.994 138 I CA -1.130 60.108 61.300 -0.103 0.000 1.191 138 I CB 0.843 38.785 38.000 -0.097 0.000 1.343 138 I HN 0.337 nan 8.210 nan 0.000 0.458 139 Y N 4.601 124.984 120.300 0.139 0.000 2.528 139 Y HA 0.561 5.110 4.550 -0.000 0.000 0.335 139 Y C 0.621 176.642 175.900 0.201 0.000 1.093 139 Y CA -0.797 57.380 58.100 0.128 0.000 1.134 139 Y CB 1.587 40.095 38.460 0.080 0.000 1.253 139 Y HN 0.484 nan 8.280 nan 0.000 0.478 140 R N 1.812 122.503 120.500 0.317 0.000 2.540 140 R HA 0.312 4.652 4.340 -0.000 0.000 0.287 140 R C -0.597 175.714 176.300 0.018 0.000 0.980 140 R CA -0.850 55.299 56.100 0.082 0.000 0.966 140 R CB 0.791 31.118 30.300 0.045 0.000 1.106 140 R HN 0.417 nan 8.270 nan 0.000 0.480 141 K N 3.213 123.555 120.400 -0.097 0.000 2.402 141 K HA -0.030 4.290 4.320 -0.000 0.000 0.285 141 K C 0.086 176.653 176.600 -0.055 0.000 1.054 141 K CA 0.409 56.656 56.287 -0.066 0.000 1.001 141 K CB 0.291 32.733 32.500 -0.097 0.000 0.946 141 K HN 0.854 nan 8.250 nan 0.000 0.473 142 N N 0.993 119.672 118.700 -0.035 0.000 2.182 142 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 142 N C 0.611 176.102 175.510 -0.032 0.000 1.036 142 N CA 0.044 53.076 53.050 -0.029 0.000 0.850 142 N CB -0.216 38.255 38.487 -0.027 0.000 1.010 142 N HN 0.423 nan 8.380 nan 0.000 0.432 143 S N 0.291 115.971 115.700 -0.034 0.000 2.626 143 S HA 0.137 4.607 4.470 -0.000 0.000 0.257 143 S C 0.966 175.546 174.600 -0.032 0.000 1.288 143 S CA 0.140 58.322 58.200 -0.031 0.000 0.980 143 S CB 0.886 64.068 63.200 -0.030 0.000 0.975 143 S HN 0.503 nan 8.310 nan 0.000 0.577 144 T N -3.293 111.244 114.554 -0.028 0.000 3.043 144 T HA 0.254 4.604 4.350 -0.000 0.000 0.272 144 T C -0.185 174.499 174.700 -0.026 0.000 0.990 144 T CA -0.028 62.054 62.100 -0.029 0.000 0.897 144 T CB -0.774 68.079 68.868 -0.025 0.000 1.111 144 T HN 0.752 nan 8.240 nan 0.000 0.529 145 D N 0.577 120.962 120.400 -0.025 0.000 2.506 145 D HA 0.299 4.939 4.640 -0.000 0.000 0.272 145 D C 0.028 176.314 176.300 -0.024 0.000 1.214 145 D CA -0.830 53.157 54.000 -0.023 0.000 1.067 145 D CB 0.388 41.176 40.800 -0.020 0.000 1.117 145 D HN -0.120 nan 8.370 nan 0.000 0.578 146 E N 0.873 121.060 120.200 -0.021 0.000 2.502 146 E HA 0.049 4.399 4.350 -0.000 0.000 0.261 146 E C -1.782 174.805 176.600 -0.020 0.000 0.974 146 E CA -0.861 55.526 56.400 -0.021 0.000 0.936 146 E CB 0.039 29.729 29.700 -0.018 0.000 0.926 146 E HN 0.419 nan 8.360 nan 0.000 0.459 147 P HA -0.015 nan 4.420 nan 0.000 0.269 147 P C -0.527 176.766 177.300 -0.013 0.000 1.209 147 P CA 0.100 63.191 63.100 -0.015 0.000 0.776 147 P CB 0.879 32.573 31.700 -0.011 0.000 0.876 148 S N 0.088 115.780 115.700 -0.013 0.000 2.724 148 S HA 0.169 4.639 4.470 -0.000 0.000 0.278 148 S C 1.101 175.690 174.600 -0.018 0.000 1.190 148 S CA -0.563 57.629 58.200 -0.014 0.000 0.860 148 S CB 0.683 63.873 63.200 -0.018 0.000 1.206 148 S HN 0.491 nan 8.310 nan 0.000 0.507 149 E N 1.286 121.472 120.200 -0.023 0.000 2.160 149 E HA -0.235 4.114 4.350 -0.000 0.000 0.195 149 E C 1.544 178.116 176.600 -0.046 0.000 0.991 149 E CA 1.399 57.779 56.400 -0.035 0.000 0.810 149 E CB -0.652 29.024 29.700 -0.040 0.000 0.742 149 E HN 0.735 nan 8.360 nan 0.000 0.466 150 K N 0.943 121.317 120.400 -0.044 0.000 2.283 150 K HA -0.131 4.189 4.320 -0.000 0.000 0.202 150 K C 0.953 177.512 176.600 -0.068 0.000 1.048 150 K CA 1.692 57.946 56.287 -0.055 0.000 0.948 150 K CB -0.083 32.390 32.500 -0.045 0.000 0.742 150 K HN 0.070 nan 8.250 nan 0.000 0.458 151 D N 1.546 121.914 120.400 -0.054 0.000 2.263 151 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 151 D C 1.355 177.605 176.300 -0.085 0.000 0.971 151 D CA 1.207 55.173 54.000 -0.056 0.000 0.867 151 D CB 0.113 40.899 40.800 -0.024 0.000 0.929 151 D HN 0.459 nan 8.370 nan 0.000 0.492 152 A N -0.243 122.528 122.820 -0.080 0.000 2.423 152 A HA 0.255 4.575 4.320 -0.000 0.000 0.246 152 A C 1.261 178.742 177.584 -0.172 0.000 1.278 152 A CA -0.174 51.806 52.037 -0.095 0.000 0.903 152 A CB -0.042 18.956 19.000 -0.003 0.000 0.997 152 A HN 0.174 nan 8.150 nan 0.000 0.510 153 L N 0.107 121.223 121.223 -0.178 0.000 2.628 153 L HA 0.104 4.444 4.340 -0.000 0.000 0.229 153 L C 0.290 177.029 176.870 -0.217 0.000 1.137 153 L CA -0.120 54.620 54.840 -0.166 0.000 0.909 153 L CB -0.079 41.915 42.059 -0.109 0.000 1.137 153 L HN 0.475 nan 8.230 nan 0.000 0.470 154 Q N 2.180 121.761 119.800 -0.364 0.000 2.392 154 Q HA 0.154 4.494 4.340 -0.000 0.000 0.262 154 Q C -2.106 173.706 176.000 -0.313 0.000 1.003 154 Q CA -1.832 53.758 55.803 -0.356 0.000 0.888 154 Q CB 0.014 28.467 28.738 -0.475 0.000 1.260 154 Q HN -0.009 nan 8.270 nan 0.000 0.435 155 P HA -0.058 nan 4.420 nan 0.000 0.271 155 P C 0.483 177.863 177.300 0.134 0.000 1.216 155 P CA 0.132 63.229 63.100 -0.004 0.000 0.776 155 P CB 0.775 32.483 31.700 0.012 0.000 0.881 156 G N 3.374 112.297 108.800 0.205 0.000 2.562 156 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.223 156 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.223 156 G C 1.618 176.692 174.900 0.289 0.000 1.102 156 G CA 0.625 45.913 45.100 0.313 0.000 0.742 156 G HN 0.447 nan 8.290 nan 0.000 0.587 157 R N 0.947 121.574 120.500 0.212 0.000 2.193 157 R HA -0.001 4.339 4.340 -0.000 0.000 0.229 157 R C 1.744 178.177 176.300 0.223 0.000 1.110 157 R CA 1.337 57.553 56.100 0.192 0.000 0.988 157 R CB -0.645 29.727 30.300 0.119 0.000 0.871 157 R HN 0.546 nan 8.270 nan 0.000 0.458 158 N N -0.331 118.530 118.700 0.269 0.000 2.314 158 N HA 0.067 4.807 4.740 -0.000 0.000 0.200 158 N C -0.649 175.060 175.510 0.332 0.000 1.135 158 N CA -0.324 52.895 53.050 0.281 0.000 0.835 158 N CB 0.258 38.886 38.487 0.235 0.000 0.989 158 N HN 0.102 nan 8.380 nan 0.000 0.478 159 L N 1.234 122.562 121.223 0.176 0.000 2.455 159 L HA 0.016 4.356 4.340 -0.000 0.000 0.272 159 L C 1.361 178.093 176.870 -0.229 0.000 1.174 159 L CA -0.216 54.437 54.840 -0.311 0.000 0.869 159 L CB 1.223 42.913 42.059 -0.614 0.000 1.130 159 L HN 0.016 nan 8.230 nan 0.000 0.474 160 V N 3.043 122.827 119.914 -0.218 0.000 2.992 160 V HA 0.231 4.351 4.120 -0.000 0.000 0.250 160 V C 0.658 176.653 176.094 -0.165 0.000 1.090 160 V CA 1.033 63.289 62.300 -0.073 0.000 1.101 160 V CB 0.271 32.133 31.823 0.064 0.000 0.743 160 V HN 0.856 nan 8.190 nan 0.000 0.468 161 A N -0.757 121.863 122.820 -0.333 0.000 2.594 161 A HA 0.888 5.208 4.320 -0.000 0.000 0.296 161 A C -1.058 176.330 177.584 -0.326 0.000 1.061 161 A CA 0.180 52.059 52.037 -0.263 0.000 0.689 161 A CB 1.455 20.394 19.000 -0.102 0.000 1.280 161 A HN 0.791 nan 8.150 nan 0.000 0.406 162 A N 0.066 122.739 122.820 -0.245 0.000 2.605 162 A HA 1.038 5.358 4.320 -0.000 0.000 0.294 162 A C -0.090 177.289 177.584 -0.342 0.000 1.062 162 A CA 0.244 52.113 52.037 -0.280 0.000 0.682 162 A CB 1.036 19.794 19.000 -0.404 0.000 1.278 162 A HN 2.803 nan 8.150 nan 0.000 0.410 163 G N -0.705 107.493 108.800 -1.002 0.000 2.335 163 G HA2 0.715 4.675 3.960 -0.000 0.000 0.291 163 G HA3 0.715 4.675 3.960 -0.000 0.000 0.291 163 G C -1.366 172.793 174.900 -1.234 0.000 1.261 163 G CA 0.511 45.045 45.100 -0.944 0.000 0.871 163 G HN 2.291 nan 8.290 nan 0.000 0.491 164 Y N -2.859 117.095 120.300 -0.577 0.000 2.725 164 Y HA 0.868 5.418 4.550 -0.000 0.000 0.333 164 Y C -0.438 175.405 175.900 -0.096 0.000 1.242 164 Y CA -1.397 56.525 58.100 -0.297 0.000 1.059 164 Y CB 1.087 39.391 38.460 -0.261 0.000 1.306 164 Y HN 1.551 nan 8.280 nan 0.000 0.454 165 A N 1.559 124.443 122.820 0.108 0.000 2.356 165 A HA 0.721 5.041 4.320 -0.000 0.000 0.310 165 A C -2.194 175.187 177.584 -0.339 0.000 1.075 165 A CA -0.672 51.300 52.037 -0.107 0.000 0.746 165 A CB 1.437 20.373 19.000 -0.107 0.000 1.221 165 A HN 0.891 nan 8.150 nan 0.000 0.443 166 L N 2.402 123.432 121.223 -0.322 0.000 2.296 166 L HA 0.653 4.993 4.340 -0.000 0.000 0.286 166 L C -1.539 175.091 176.870 -0.400 0.000 1.023 166 L CA -0.293 54.318 54.840 -0.382 0.000 0.812 166 L CB 0.813 42.709 42.059 -0.272 0.000 1.223 166 L HN 0.581 nan 8.230 nan 0.000 0.421 167 Y N 5.202 125.511 120.300 0.015 0.000 2.888 167 Y HA 0.608 5.158 4.550 -0.000 0.000 0.341 167 Y C 0.900 176.799 175.900 -0.002 0.000 1.241 167 Y CA -0.412 57.697 58.100 0.015 0.000 1.440 167 Y CB 0.218 38.691 38.460 0.022 0.000 1.517 167 Y HN 0.697 nan 8.280 nan 0.000 0.518 168 G N 0.226 109.067 108.800 0.069 0.000 2.849 168 G HA2 0.187 4.147 3.960 -0.000 0.000 0.174 168 G HA3 0.187 4.147 3.960 -0.000 0.000 0.174 168 G C 1.058 175.988 174.900 0.050 0.000 1.370 168 G CA -0.051 45.074 45.100 0.042 0.000 1.040 168 G HN 0.368 nan 8.290 nan 0.000 0.582 169 S N -0.852 114.869 115.700 0.036 0.000 2.420 169 S HA 0.242 4.712 4.470 -0.000 0.000 0.237 169 S C 0.952 175.573 174.600 0.035 0.000 1.023 169 S CA 1.303 59.524 58.200 0.035 0.000 0.991 169 S CB -0.342 62.877 63.200 0.032 0.000 0.792 169 S HN 1.465 nan 8.310 nan 0.000 0.488 170 A N -0.035 122.807 122.820 0.036 0.000 2.539 170 A HA 0.672 4.992 4.320 -0.000 0.000 0.296 170 A C -0.478 177.133 177.584 0.046 0.000 1.073 170 A CA -0.661 51.397 52.037 0.036 0.000 0.700 170 A CB 1.318 20.335 19.000 0.027 0.000 1.296 170 A HN 0.116 nan 8.150 nan 0.000 0.405 171 T N 2.261 116.855 114.554 0.067 0.000 2.743 171 T HA 0.517 4.867 4.350 -0.000 0.000 0.293 171 T C -0.195 174.562 174.700 0.094 0.000 0.945 171 T CA 0.293 62.455 62.100 0.104 0.000 1.030 171 T CB -0.003 68.986 68.868 0.201 0.000 0.912 171 T HN 0.602 nan 8.240 nan 0.000 0.483 172 M N 4.341 123.961 119.600 0.033 0.000 2.602 172 M HA 0.702 5.182 4.480 -0.000 0.000 0.312 172 M C -1.911 174.404 176.300 0.026 0.000 1.181 172 M CA -1.152 54.185 55.300 0.062 0.000 0.910 172 M CB 1.702 34.272 32.600 -0.051 0.000 1.723 172 M HN 0.452 nan 8.290 nan 0.000 0.459 173 L N 4.607 125.863 121.223 0.056 0.000 2.343 173 L HA 0.620 4.960 4.340 -0.000 0.000 0.278 173 L C -1.673 175.094 176.870 -0.172 0.000 0.996 173 L CA -0.418 54.337 54.840 -0.142 0.000 0.831 173 L CB 1.817 43.619 42.059 -0.428 0.000 1.232 173 L HN 0.516 nan 8.230 nan 0.000 0.413 174 V N 6.060 125.711 119.914 -0.438 0.000 2.370 174 V HA 0.505 4.625 4.120 -0.000 0.000 0.283 174 V C -0.471 175.405 176.094 -0.363 0.000 1.023 174 V CA -0.544 61.487 62.300 -0.447 0.000 0.857 174 V CB 1.505 32.836 31.823 -0.820 0.000 0.985 174 V HN 0.631 nan 8.190 nan 0.000 0.443 175 L N 5.065 126.214 121.223 -0.124 0.000 2.365 175 L HA 0.964 5.304 4.340 -0.000 0.000 0.273 175 L C -0.131 176.759 176.870 0.032 0.000 1.000 175 L CA -0.256 54.561 54.840 -0.038 0.000 0.819 175 L CB 1.713 43.741 42.059 -0.051 0.000 1.284 175 L HN 0.730 nan 8.230 nan 0.000 0.418 176 A N 6.007 128.881 122.820 0.089 0.000 2.386 176 A HA 0.950 5.270 4.320 -0.000 0.000 0.311 176 A C -0.961 176.807 177.584 0.306 0.000 1.068 176 A CA -0.597 51.559 52.037 0.200 0.000 0.743 176 A CB 1.398 20.552 19.000 0.258 0.000 1.258 176 A HN 0.751 nan 8.150 nan 0.000 0.429 177 M N 1.324 121.103 119.600 0.298 0.000 2.755 177 M HA 0.270 4.749 4.480 -0.000 0.000 0.273 177 M C 1.024 177.477 176.300 0.255 0.000 1.278 177 M CA -0.702 54.771 55.300 0.288 0.000 0.819 177 M CB 1.599 34.306 32.600 0.178 0.000 1.694 177 M HN 0.485 nan 8.290 nan 0.000 0.460 178 V N 1.684 121.734 119.914 0.226 0.000 2.357 178 V HA -0.306 3.814 4.120 -0.000 0.000 0.257 178 V C 1.450 177.591 176.094 0.078 0.000 1.082 178 V CA 2.528 64.913 62.300 0.141 0.000 1.078 178 V CB -0.453 31.439 31.823 0.115 0.000 0.663 178 V HN 0.766 nan 8.190 nan 0.000 0.455 179 N N 0.052 118.805 118.700 0.088 0.000 2.398 179 N HA 0.265 5.005 4.740 -0.000 0.000 0.188 179 N C 0.521 176.072 175.510 0.068 0.000 1.122 179 N CA 0.994 54.084 53.050 0.067 0.000 0.866 179 N CB 0.939 39.466 38.487 0.066 0.000 0.970 179 N HN 0.699 nan 8.380 nan 0.000 0.462 180 G N -0.723 108.124 108.800 0.078 0.000 2.359 180 G HA2 0.137 4.097 3.960 -0.000 0.000 0.293 180 G HA3 0.137 4.097 3.960 -0.000 0.000 0.293 180 G C -1.944 173.006 174.900 0.083 0.000 1.300 180 G CA -0.780 44.358 45.100 0.063 0.000 0.888 180 G HN -0.093 nan 8.290 nan 0.000 0.541 181 V N 0.808 120.752 119.914 0.050 0.000 2.409 181 V HA 0.623 4.743 4.120 -0.000 0.000 0.291 181 V C -0.366 175.731 176.094 0.006 0.000 1.020 181 V CA -0.976 61.346 62.300 0.037 0.000 0.848 181 V CB 1.467 33.297 31.823 0.011 0.000 0.990 181 V HN 0.680 nan 8.190 nan 0.000 0.430 182 N N 2.296 120.994 118.700 -0.003 0.000 2.269 182 N HA 0.640 5.380 4.740 -0.000 0.000 0.304 182 N C -1.134 174.298 175.510 -0.130 0.000 1.072 182 N CA -0.407 52.563 53.050 -0.134 0.000 0.802 182 N CB 1.812 40.140 38.487 -0.264 0.000 1.348 182 N HN 0.648 nan 8.380 nan 0.000 0.484 183 C N 2.008 121.139 119.300 -0.282 0.000 2.281 183 C HA 0.529 4.989 4.460 -0.000 0.000 0.325 183 C C -0.883 173.922 174.990 -0.309 0.000 1.282 183 C CA -0.802 58.126 59.018 -0.150 0.000 1.640 183 C CB -1.438 26.267 27.740 -0.057 0.000 2.288 183 C HN 0.569 nan 8.230 nan 0.000 0.507 184 F N 3.184 123.080 119.950 -0.089 0.000 2.426 184 F HA 0.545 5.072 4.527 -0.000 0.000 0.348 184 F C 0.272 176.171 175.800 0.165 0.000 1.124 184 F CA -0.900 57.106 58.000 0.011 0.000 1.008 184 F CB 1.131 40.115 39.000 -0.026 0.000 1.139 184 F HN 0.409 nan 8.300 nan 0.000 0.452 185 M N 4.350 124.100 119.600 0.251 0.000 2.216 185 M HA 0.435 4.915 4.480 -0.000 0.000 0.356 185 M C -1.165 175.199 176.300 0.105 0.000 1.205 185 M CA -0.783 54.617 55.300 0.167 0.000 1.122 185 M CB 0.888 33.527 32.600 0.065 0.000 1.571 185 M HN 0.516 nan 8.290 nan 0.000 0.464 186 L N 5.105 126.298 121.223 -0.051 0.000 2.290 186 L HA 0.383 4.723 4.340 -0.000 0.000 0.284 186 L C -0.816 175.921 176.870 -0.221 0.000 1.078 186 L CA 0.341 54.931 54.840 -0.416 0.000 0.815 186 L CB 0.516 42.241 42.059 -0.558 0.000 1.162 186 L HN 0.650 nan 8.230 nan 0.000 0.435 187 D N 7.442 127.711 120.400 -0.218 0.000 2.456 187 D HA 0.261 4.901 4.640 -0.000 0.000 0.219 187 D C -1.805 174.412 176.300 -0.137 0.000 1.126 187 D CA -1.896 52.031 54.000 -0.122 0.000 0.890 187 D CB 1.645 42.397 40.800 -0.079 0.000 1.025 187 D HN 0.444 nan 8.370 nan 0.000 0.511 188 P HA -0.150 nan 4.420 nan 0.000 0.219 188 P C 1.117 178.373 177.300 -0.073 0.000 1.146 188 P CA 0.632 63.675 63.100 -0.095 0.000 0.808 188 P CB 0.346 32.006 31.700 -0.066 0.000 0.779 189 A N 0.910 123.694 122.820 -0.059 0.000 1.902 189 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 189 A C 2.099 179.656 177.584 -0.047 0.000 1.181 189 A CA 1.883 53.893 52.037 -0.045 0.000 0.623 189 A CB -1.237 17.742 19.000 -0.035 0.000 0.818 189 A HN 0.413 nan 8.150 nan 0.000 0.443 190 I N -5.235 115.302 120.570 -0.056 0.000 4.147 190 I HA 0.500 4.670 4.170 -0.000 0.000 0.329 190 I C 0.945 177.022 176.117 -0.067 0.000 1.424 190 I CA 0.165 61.436 61.300 -0.049 0.000 1.127 190 I CB -0.147 37.833 38.000 -0.035 0.000 1.128 190 I HN 0.281 nan 8.210 nan 0.000 0.417 191 G N 2.222 110.961 108.800 -0.102 0.000 2.386 191 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.295 191 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.295 191 G C -0.354 174.458 174.900 -0.147 0.000 0.979 191 G CA 0.754 45.770 45.100 -0.140 0.000 1.193 191 G HN 0.677 nan 8.290 nan 0.000 0.508 192 E N -1.060 119.027 120.200 -0.188 0.000 2.292 192 E HA 0.678 5.028 4.350 -0.000 0.000 0.272 192 E C -0.432 176.071 176.600 -0.161 0.000 0.881 192 E CA -0.906 55.436 56.400 -0.097 0.000 0.754 192 E CB 0.873 30.566 29.700 -0.011 0.000 1.201 192 E HN 0.115 nan 8.360 nan 0.000 0.425 193 F N 3.439 123.411 119.950 0.037 0.000 2.420 193 F HA 0.413 4.940 4.527 -0.000 0.000 0.352 193 F C 0.038 175.942 175.800 0.173 0.000 1.108 193 F CA -0.500 57.555 58.000 0.092 0.000 1.162 193 F CB 0.600 39.635 39.000 0.058 0.000 1.118 193 F HN 0.311 nan 8.300 nan 0.000 0.510 194 I N 4.389 125.134 120.570 0.292 0.000 2.378 194 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 194 I C -0.599 175.571 176.117 0.088 0.000 0.992 194 I CA -0.800 60.612 61.300 0.188 0.000 1.154 194 I CB 1.425 39.471 38.000 0.077 0.000 1.315 194 I HN 0.336 nan 8.210 nan 0.000 0.448 195 L N 8.582 129.772 121.223 -0.056 0.000 2.534 195 L HA 0.156 4.496 4.340 -0.000 0.000 0.271 195 L C 0.739 177.437 176.870 -0.287 0.000 1.178 195 L CA 0.699 55.228 54.840 -0.519 0.000 0.907 195 L CB 0.517 42.279 42.059 -0.495 0.000 1.164 195 L HN 0.563 nan 8.230 nan 0.000 0.482 196 V N -0.532 119.197 119.914 -0.308 0.000 3.398 196 V HA 0.553 4.673 4.120 -0.000 0.000 0.298 196 V C -0.326 175.677 176.094 -0.151 0.000 1.496 196 V CA -0.132 62.073 62.300 -0.157 0.000 1.044 196 V CB 0.382 32.158 31.823 -0.078 0.000 0.880 196 V HN 0.725 nan 8.190 nan 0.000 0.443 197 D N 0.611 120.870 120.400 -0.234 0.000 2.591 197 D HA 0.401 5.041 4.640 -0.000 0.000 0.222 197 D C 0.659 176.839 176.300 -0.200 0.000 1.360 197 D CA -0.446 53.455 54.000 -0.165 0.000 0.967 197 D CB 2.248 42.980 40.800 -0.113 0.000 1.456 197 D HN -0.118 nan 8.370 nan 0.000 0.588 198 R N 1.081 121.508 120.500 -0.121 0.000 2.124 198 R HA 0.005 4.345 4.340 -0.000 0.000 0.215 198 R C -0.005 176.278 176.300 -0.028 0.000 1.145 198 R CA 0.840 56.898 56.100 -0.069 0.000 0.898 198 R CB -0.245 30.045 30.300 -0.018 0.000 0.790 198 R HN 0.300 nan 8.270 nan 0.000 0.458 199 D N 1.216 121.612 120.400 -0.006 0.000 2.970 199 D HA 0.171 4.811 4.640 -0.000 0.000 0.282 199 D C -0.742 175.554 176.300 -0.006 0.000 1.291 199 D CA -0.220 53.784 54.000 0.008 0.000 0.967 199 D CB 0.345 41.156 40.800 0.019 0.000 1.017 199 D HN -0.119 nan 8.370 nan 0.000 0.512 200 V N 1.885 121.788 119.914 -0.019 0.000 2.726 200 V HA -0.141 3.979 4.120 -0.000 0.000 0.304 200 V C 0.592 176.680 176.094 -0.010 0.000 1.115 200 V CA 0.644 62.933 62.300 -0.019 0.000 1.264 200 V CB 0.196 32.004 31.823 -0.024 0.000 0.867 200 V HN 0.179 nan 8.190 nan 0.000 0.498 201 K N 4.757 125.153 120.400 -0.007 0.000 2.507 201 K HA 0.446 4.766 4.320 -0.000 0.000 0.252 201 K C -0.530 176.071 176.600 0.002 0.000 0.943 201 K CA -0.854 55.432 56.287 -0.002 0.000 0.808 201 K CB 2.219 34.719 32.500 0.000 0.000 1.142 201 K HN 0.465 nan 8.250 nan 0.000 0.426 202 I N 3.822 124.395 120.570 0.005 0.000 2.648 202 I HA -0.034 4.136 4.170 -0.000 0.000 0.284 202 I C 0.645 176.775 176.117 0.021 0.000 1.153 202 I CA 0.249 61.558 61.300 0.014 0.000 1.426 202 I CB 0.341 38.353 38.000 0.020 0.000 1.381 202 I HN 0.529 nan 8.210 nan 0.000 0.571 203 K N 7.457 127.873 120.400 0.027 0.000 2.319 203 K HA 0.127 4.447 4.320 -0.000 0.000 0.265 203 K C 0.650 177.271 176.600 0.036 0.000 1.000 203 K CA -0.641 55.662 56.287 0.027 0.000 0.943 203 K CB 0.761 33.275 32.500 0.024 0.000 0.950 203 K HN 0.325 nan 8.250 nan 0.000 0.485 204 K N 0.955 121.375 120.400 0.033 0.000 2.152 204 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 204 K C 0.361 176.997 176.600 0.060 0.000 1.048 204 K CA 1.481 57.793 56.287 0.042 0.000 0.933 204 K CB -0.237 32.284 32.500 0.035 0.000 0.721 204 K HN 0.699 nan 8.250 nan 0.000 0.447 205 K N -0.215 120.220 120.400 0.059 0.000 2.513 205 K HA 0.380 4.700 4.320 -0.000 0.000 0.251 205 K C -0.611 176.020 176.600 0.052 0.000 0.939 205 K CA -0.387 55.950 56.287 0.083 0.000 0.793 205 K CB 1.980 34.531 32.500 0.086 0.000 1.241 205 K HN 0.064 nan 8.250 nan 0.000 0.431 206 G N 0.099 108.942 108.800 0.071 0.000 2.887 206 G HA2 0.413 4.373 3.960 -0.000 0.000 0.277 206 G HA3 0.413 4.373 3.960 -0.000 0.000 0.277 206 G C -0.437 174.281 174.900 -0.304 0.000 1.346 206 G CA -0.653 44.432 45.100 -0.025 0.000 1.058 206 G HN 0.568 nan 8.290 nan 0.000 0.535 207 S N -0.841 114.575 115.700 -0.472 0.000 2.901 207 S HA 0.463 4.933 4.470 -0.000 0.000 0.248 207 S C -0.465 173.816 174.600 -0.531 0.000 1.021 207 S CA -0.400 57.146 58.200 -1.089 0.000 1.090 207 S CB 0.044 62.877 63.200 -0.612 0.000 1.039 207 S HN 0.346 nan 8.310 nan 0.000 0.514 208 I N 2.668 123.187 120.570 -0.084 0.000 2.607 208 I HA 0.422 4.592 4.170 -0.000 0.000 0.290 208 I C -1.137 175.234 176.117 0.423 0.000 1.129 208 I CA -1.117 60.297 61.300 0.190 0.000 1.042 208 I CB 1.686 39.758 38.000 0.120 0.000 1.242 208 I HN 0.500 nan 8.210 nan 0.000 0.421 209 Y N 2.949 123.440 120.300 0.317 0.000 2.393 209 Y HA 0.787 5.337 4.550 -0.000 0.000 0.341 209 Y C -0.335 175.699 175.900 0.223 0.000 0.988 209 Y CA -1.203 57.067 58.100 0.284 0.000 1.078 209 Y CB 1.798 40.396 38.460 0.230 0.000 1.203 209 Y HN 0.484 nan 8.280 nan 0.000 0.453 210 S N 6.292 122.124 115.700 0.220 0.000 2.596 210 S HA 0.781 5.251 4.470 -0.000 0.000 0.318 210 S C -1.292 173.407 174.600 0.165 0.000 1.097 210 S CA -0.520 57.804 58.200 0.207 0.000 1.080 210 S CB 0.083 63.525 63.200 0.403 0.000 0.991 210 S HN 0.850 nan 8.310 nan 0.000 0.471 211 I N 3.848 124.408 120.570 -0.017 0.000 2.882 211 I HA 0.364 4.534 4.170 -0.000 0.000 0.298 211 I C -1.427 174.226 176.117 -0.772 0.000 1.462 211 I CA -0.672 60.419 61.300 -0.349 0.000 1.000 211 I CB 1.821 39.715 38.000 -0.177 0.000 1.340 211 I HN 0.572 nan 8.210 nan 0.000 0.462 212 N N 4.908 123.032 118.700 -0.960 0.000 2.508 212 N HA 0.120 4.860 4.740 -0.000 0.000 0.253 212 N C 0.316 175.804 175.510 -0.037 0.000 1.145 212 N CA 0.269 52.930 53.050 -0.647 0.000 0.973 212 N CB 0.442 38.754 38.487 -0.292 0.000 1.305 212 N HN 0.572 nan 8.380 nan 0.000 0.506 213 E N 1.283 121.475 120.200 -0.013 0.000 2.515 213 E HA -0.074 4.276 4.350 -0.000 0.000 0.201 213 E C 1.367 177.947 176.600 -0.033 0.000 1.071 213 E CA 0.186 56.681 56.400 0.159 0.000 0.880 213 E CB 0.133 29.919 29.700 0.143 0.000 0.828 213 E HN 0.676 nan 8.360 nan 0.000 0.540 214 G N 0.285 108.956 108.800 -0.216 0.000 2.471 214 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 214 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 214 G C 0.788 175.337 174.900 -0.585 0.000 1.125 214 G CA 0.241 45.094 45.100 -0.411 0.000 0.775 214 G HN 0.294 nan 8.290 nan 0.000 0.548 215 Y N 0.696 120.755 120.300 -0.401 0.000 2.537 215 Y HA 0.482 5.032 4.550 -0.000 0.000 0.303 215 Y C 2.373 177.524 175.900 -1.250 0.000 1.176 215 Y CA -0.416 57.274 58.100 -0.684 0.000 1.273 215 Y CB -0.054 38.026 38.460 -0.634 0.000 1.110 215 Y HN 0.191 nan 8.280 nan 0.000 0.518 216 A N 0.886 123.261 122.820 -0.741 0.000 1.997 216 A HA -0.290 4.030 4.320 -0.000 0.000 0.221 216 A C 2.260 179.663 177.584 -0.300 0.000 1.172 216 A CA 1.913 53.680 52.037 -0.450 0.000 0.645 216 A CB -0.367 18.589 19.000 -0.073 0.000 0.813 216 A HN 0.485 nan 8.150 nan 0.000 0.454 217 K N -0.428 119.818 120.400 -0.257 0.000 2.439 217 K HA -0.066 4.254 4.320 -0.000 0.000 0.197 217 K C 0.864 177.390 176.600 -0.124 0.000 1.041 217 K CA 1.285 57.489 56.287 -0.139 0.000 0.970 217 K CB -0.032 32.404 32.500 -0.106 0.000 0.773 217 K HN 0.650 nan 8.250 nan 0.000 0.479 218 E N -0.593 119.478 120.200 -0.214 0.000 2.562 218 E HA 0.094 4.444 4.350 -0.000 0.000 0.214 218 E C -0.658 175.938 176.600 -0.008 0.000 0.979 218 E CA -0.470 55.867 56.400 -0.105 0.000 1.002 218 E CB 0.347 30.001 29.700 -0.076 0.000 1.048 218 E HN 0.011 nan 8.360 nan 0.000 0.488 219 F N 2.916 122.873 119.950 0.012 0.000 2.459 219 F HA 0.079 4.606 4.527 -0.000 0.000 0.346 219 F C 1.044 176.817 175.800 -0.045 0.000 1.128 219 F CA -1.644 56.346 58.000 -0.017 0.000 1.268 219 F CB 0.148 39.132 39.000 -0.027 0.000 1.161 219 F HN -0.042 nan 8.300 nan 0.000 0.583 220 D N 2.200 122.690 120.400 0.150 0.000 2.344 220 D HA 0.215 4.855 4.640 -0.000 0.000 0.244 220 D C -2.180 174.038 176.300 -0.137 0.000 1.134 220 D CA -1.877 52.125 54.000 0.003 0.000 0.930 220 D CB 0.143 40.949 40.800 0.009 0.000 1.175 220 D HN 0.128 nan 8.370 nan 0.000 0.437 221 P HA -0.251 nan 4.420 nan 0.000 0.218 221 P C 1.120 177.969 177.300 -0.751 0.000 1.152 221 P CA 2.698 65.522 63.100 -0.460 0.000 0.857 221 P CB 0.007 31.400 31.700 -0.512 0.000 0.787 222 A N -1.120 121.190 122.820 -0.850 0.000 1.897 222 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 222 A C 2.180 179.475 177.584 -0.482 0.000 1.181 222 A CA 1.255 52.819 52.037 -0.788 0.000 0.620 222 A CB -1.431 16.771 19.000 -1.329 0.000 0.821 222 A HN 0.119 nan 8.150 nan 0.000 0.443 223 I N -0.236 120.067 120.570 -0.446 0.000 2.614 223 I HA -0.160 4.010 4.170 -0.000 0.000 0.258 223 I C 2.137 178.127 176.117 -0.211 0.000 1.189 223 I CA 1.355 62.465 61.300 -0.316 0.000 1.462 223 I CB -0.204 37.546 38.000 -0.416 0.000 1.092 223 I HN 0.254 nan 8.210 nan 0.000 0.442 224 T N -0.466 113.997 114.554 -0.152 0.000 2.937 224 T HA -0.130 4.220 4.350 -0.000 0.000 0.260 224 T C 1.797 176.455 174.700 -0.069 0.000 1.051 224 T CA 0.883 62.951 62.100 -0.054 0.000 1.141 224 T CB 0.004 68.865 68.868 -0.012 0.000 0.879 224 T HN 0.367 nan 8.240 nan 0.000 0.459 225 E N -0.063 120.082 120.200 -0.091 0.000 2.046 225 E HA -0.129 4.220 4.350 -0.000 0.000 0.190 225 E C 1.938 178.501 176.600 -0.062 0.000 0.982 225 E CA 0.740 57.112 56.400 -0.046 0.000 0.800 225 E CB -0.155 29.559 29.700 0.023 0.000 0.756 225 E HN 0.533 nan 8.360 nan 0.000 0.449 226 Y N 1.308 121.495 120.300 -0.189 0.000 2.165 226 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 226 Y C 1.915 177.648 175.900 -0.278 0.000 1.155 226 Y CA 1.801 59.771 58.100 -0.216 0.000 1.164 226 Y CB -0.130 38.194 38.460 -0.227 0.000 0.978 226 Y HN 0.055 nan 8.280 nan 0.000 0.513 227 I N -0.352 120.051 120.570 -0.278 0.000 2.315 227 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 227 I C 2.335 178.248 176.117 -0.340 0.000 1.117 227 I CA 1.012 62.054 61.300 -0.430 0.000 1.404 227 I CB -0.481 37.385 38.000 -0.223 0.000 1.071 227 I HN 0.258 nan 8.210 nan 0.000 0.419 228 Q N 0.898 120.596 119.800 -0.169 0.000 2.124 228 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 228 Q C 2.316 178.288 176.000 -0.047 0.000 0.977 228 Q CA 1.474 57.260 55.803 -0.028 0.000 0.850 228 Q CB -0.187 28.528 28.738 -0.038 0.000 0.901 228 Q HN 0.523 nan 8.270 nan 0.000 0.429 229 R N 0.106 120.476 120.500 -0.218 0.000 2.115 229 R HA -0.054 4.286 4.340 -0.000 0.000 0.230 229 R C 2.078 178.162 176.300 -0.360 0.000 1.111 229 R CA 0.667 56.617 56.100 -0.250 0.000 0.976 229 R CB 0.052 30.160 30.300 -0.319 0.000 0.870 229 R HN 0.026 nan 8.270 nan 0.000 0.445 230 K N 1.008 121.062 120.400 -0.578 0.000 2.148 230 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 230 K C 1.726 178.135 176.600 -0.318 0.000 1.050 230 K CA 1.343 57.261 56.287 -0.615 0.000 0.942 230 K CB 0.054 31.981 32.500 -0.955 0.000 0.724 230 K HN 0.224 nan 8.250 nan 0.000 0.446 231 K N -0.824 119.405 120.400 -0.286 0.000 2.242 231 K HA 0.108 4.428 4.320 -0.000 0.000 0.200 231 K C 0.208 176.453 176.600 -0.592 0.000 1.050 231 K CA 0.407 56.480 56.287 -0.355 0.000 0.981 231 K CB 0.313 32.622 32.500 -0.318 0.000 0.795 231 K HN -0.037 nan 8.250 nan 0.000 0.477 232 F N 1.600 121.482 119.950 -0.112 0.000 2.523 232 F HA 0.296 4.823 4.527 -0.000 0.000 0.322 232 F C -2.539 173.206 175.800 -0.091 0.000 1.361 232 F CA -2.646 55.306 58.000 -0.080 0.000 1.151 232 F CB 0.834 39.792 39.000 -0.070 0.000 1.391 232 F HN -0.309 nan 8.300 nan 0.000 0.566 233 P HA -0.022 nan 4.420 nan 0.000 0.258 233 P C -1.959 175.352 177.300 0.018 0.000 1.172 233 P CA -0.542 62.548 63.100 -0.017 0.000 0.762 233 P CB 0.554 32.244 31.700 -0.017 0.000 0.764 234 P HA -0.180 nan 4.420 nan 0.000 0.215 234 P C 0.948 178.253 177.300 0.010 0.000 1.157 234 P CA 1.442 64.547 63.100 0.008 0.000 0.863 234 P CB -0.181 31.514 31.700 -0.008 0.000 0.787 235 D N -1.262 119.141 120.400 0.005 0.000 2.390 235 D HA -0.136 4.504 4.640 -0.000 0.000 0.235 235 D C -0.007 176.301 176.300 0.013 0.000 1.040 235 D CA 0.260 54.266 54.000 0.009 0.000 0.923 235 D CB -1.429 39.377 40.800 0.010 0.000 0.886 235 D HN 0.052 nan 8.370 nan 0.000 0.532 236 N N 0.071 118.781 118.700 0.016 0.000 2.721 236 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 236 N C -0.254 175.265 175.510 0.015 0.000 1.072 236 N CA 1.097 54.158 53.050 0.018 0.000 0.710 236 N CB -1.646 36.853 38.487 0.019 0.000 0.993 236 N HN 0.613 nan 8.380 nan 0.000 0.547 237 S N -1.091 114.620 115.700 0.019 0.000 2.694 237 S HA 0.743 5.213 4.470 -0.000 0.000 0.278 237 S C 0.618 175.235 174.600 0.028 0.000 1.152 237 S CA -0.298 57.917 58.200 0.026 0.000 1.010 237 S CB 1.717 64.942 63.200 0.042 0.000 1.104 237 S HN 0.419 nan 8.310 nan 0.000 0.547 238 A N 1.540 124.382 122.820 0.036 0.000 2.520 238 A HA 0.496 4.815 4.320 -0.000 0.000 0.245 238 A C -2.401 175.233 177.584 0.083 0.000 1.072 238 A CA -0.956 51.102 52.037 0.036 0.000 0.761 238 A CB -1.179 17.834 19.000 0.020 0.000 1.004 238 A HN 0.645 nan 8.150 nan 0.000 0.499 239 P HA 0.221 nan 4.420 nan 0.000 0.275 239 P C -0.674 176.752 177.300 0.210 0.000 1.227 239 P CA -0.007 63.134 63.100 0.069 0.000 0.781 239 P CB 0.239 31.910 31.700 -0.050 0.000 0.906 240 Y N 1.047 121.354 120.300 0.012 0.000 2.480 240 Y HA 0.329 4.879 4.550 -0.000 0.000 0.338 240 Y C 1.688 177.678 175.900 0.149 0.000 1.220 240 Y CA 0.082 58.243 58.100 0.101 0.000 1.430 240 Y CB -0.234 38.339 38.460 0.188 0.000 1.311 240 Y HN 0.383 nan 8.280 nan 0.000 0.575 241 G N 0.561 109.479 108.800 0.197 0.000 2.476 241 G HA2 0.535 4.495 3.960 -0.000 0.000 0.269 241 G HA3 0.535 4.495 3.960 -0.000 0.000 0.269 241 G C -1.027 173.898 174.900 0.042 0.000 1.195 241 G CA -0.300 44.862 45.100 0.103 0.000 0.843 241 G HN 0.811 nan 8.290 nan 0.000 0.545 242 A N 1.606 124.374 122.820 -0.088 0.000 2.324 242 A HA 0.908 5.228 4.320 -0.000 0.000 0.330 242 A C -0.040 177.450 177.584 -0.157 0.000 1.165 242 A CA -0.743 51.069 52.037 -0.376 0.000 0.813 242 A CB 1.231 19.955 19.000 -0.459 0.000 1.197 242 A HN 0.545 nan 8.150 nan 0.000 0.484 243 R N 0.647 121.070 120.500 -0.127 0.000 2.515 243 R HA 0.312 4.652 4.340 -0.000 0.000 0.278 243 R C -2.423 173.963 176.300 0.142 0.000 1.107 243 R CA -0.369 55.745 56.100 0.024 0.000 0.945 243 R CB 1.502 31.832 30.300 0.051 0.000 1.219 243 R HN 0.789 nan 8.270 nan 0.000 0.434 244 Y N 2.569 122.872 120.300 0.005 0.000 2.359 244 Y HA 0.167 4.717 4.550 -0.000 0.000 0.336 244 Y C 0.467 176.405 175.900 0.062 0.000 1.098 244 Y CA -0.407 57.726 58.100 0.055 0.000 1.272 244 Y CB 1.013 39.503 38.460 0.050 0.000 1.112 244 Y HN 0.345 nan 8.280 nan 0.000 0.481 245 V N 3.538 123.328 119.914 -0.207 0.000 2.427 245 V HA -0.025 4.095 4.120 -0.000 0.000 0.248 245 V C 1.773 177.708 176.094 -0.265 0.000 1.051 245 V CA 2.444 64.639 62.300 -0.174 0.000 1.048 245 V CB -0.717 31.024 31.823 -0.136 0.000 0.666 245 V HN 1.196 nan 8.190 nan 0.000 0.456 246 G N -0.612 107.832 108.800 -0.593 0.000 2.179 246 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 246 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 246 G C 0.287 175.086 174.900 -0.167 0.000 0.990 246 G CA 0.153 45.013 45.100 -0.402 0.000 0.646 246 G HN 0.511 nan 8.290 nan 0.000 0.517 247 S N 0.667 116.261 115.700 -0.178 0.000 2.566 247 S HA 0.549 5.019 4.470 -0.000 0.000 0.324 247 S C 1.114 175.617 174.600 -0.161 0.000 1.081 247 S CA 0.211 58.349 58.200 -0.103 0.000 1.105 247 S CB 1.475 64.626 63.200 -0.083 0.000 0.981 247 S HN 0.446 nan 8.310 nan 0.000 0.464 248 M N 4.302 123.832 119.600 -0.117 0.000 2.088 248 M HA -0.132 4.348 4.480 -0.000 0.000 0.256 248 M C 1.990 178.049 176.300 -0.403 0.000 1.071 248 M CA 2.277 57.428 55.300 -0.248 0.000 1.097 248 M CB -0.362 32.162 32.600 -0.126 0.000 1.315 248 M HN 0.550 nan 8.290 nan 0.000 0.406 249 V N 0.633 120.346 119.914 -0.336 0.000 2.392 249 V HA -0.233 3.886 4.120 -0.000 0.000 0.249 249 V C 2.236 178.074 176.094 -0.426 0.000 1.059 249 V CA 2.333 64.341 62.300 -0.488 0.000 1.051 249 V CB -0.930 30.653 31.823 -0.401 0.000 0.658 249 V HN 0.640 nan 8.190 nan 0.000 0.455 250 A N -0.739 121.916 122.820 -0.274 0.000 1.898 250 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 250 A C 2.036 179.508 177.584 -0.187 0.000 1.183 250 A CA 1.475 53.401 52.037 -0.185 0.000 0.622 250 A CB -0.654 18.270 19.000 -0.128 0.000 0.824 250 A HN 0.619 nan 8.150 nan 0.000 0.444 251 D N -0.079 120.170 120.400 -0.252 0.000 2.144 251 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 251 D C 1.991 178.109 176.300 -0.304 0.000 0.978 251 D CA 1.491 55.354 54.000 -0.227 0.000 0.833 251 D CB -0.120 40.567 40.800 -0.189 0.000 0.961 251 D HN 0.223 nan 8.370 nan 0.000 0.470 252 V N 0.667 120.284 119.914 -0.495 0.000 2.667 252 V HA -0.196 3.924 4.120 -0.000 0.000 0.252 252 V C 2.223 178.185 176.094 -0.219 0.000 1.065 252 V CA 1.340 63.385 62.300 -0.425 0.000 1.083 252 V CB -0.485 31.026 31.823 -0.520 0.000 0.692 252 V HN 0.195 nan 8.190 nan 0.000 0.468 253 H N 0.851 119.737 119.070 -0.307 0.000 2.357 253 H HA -0.113 4.443 4.556 -0.000 0.000 0.301 253 H C 2.434 177.664 175.328 -0.164 0.000 1.082 253 H CA 2.110 58.064 56.048 -0.156 0.000 1.342 253 H CB -0.066 29.622 29.762 -0.123 0.000 1.389 253 H HN 0.260 nan 8.280 nan 0.000 0.511 254 R N -0.543 119.810 120.500 -0.245 0.000 2.120 254 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 254 R C 1.714 177.853 176.300 -0.269 0.000 1.123 254 R CA 1.747 57.608 56.100 -0.398 0.000 0.975 254 R CB -0.163 29.971 30.300 -0.276 0.000 0.866 254 R HN 0.339 nan 8.270 nan 0.000 0.446 255 T N 1.354 115.830 114.554 -0.130 0.000 2.777 255 T HA -0.127 4.222 4.350 -0.000 0.000 0.266 255 T C 1.565 176.242 174.700 -0.039 0.000 1.040 255 T CA 1.105 63.194 62.100 -0.019 0.000 1.141 255 T CB -0.150 68.741 68.868 0.038 0.000 0.868 255 T HN 0.160 nan 8.240 nan 0.000 0.444 256 L N 1.077 122.237 121.223 -0.105 0.000 2.141 256 L HA 0.043 4.383 4.340 -0.000 0.000 0.209 256 L C 2.176 178.974 176.870 -0.121 0.000 1.094 256 L CA 1.436 56.222 54.840 -0.090 0.000 0.763 256 L CB -0.336 41.679 42.059 -0.075 0.000 0.908 256 L HN 0.073 nan 8.230 nan 0.000 0.437 257 V N -1.945 117.828 119.914 -0.234 0.000 2.685 257 V HA -0.131 3.989 4.120 -0.000 0.000 0.244 257 V C 1.852 178.015 176.094 0.115 0.000 1.054 257 V CA 1.245 63.450 62.300 -0.158 0.000 1.076 257 V CB -0.479 31.126 31.823 -0.363 0.000 0.725 257 V HN 0.425 nan 8.190 nan 0.000 0.467 258 Y N 0.179 120.432 120.300 -0.078 0.000 2.497 258 Y HA 0.460 5.010 4.550 -0.000 0.000 0.265 258 Y C 1.591 177.472 175.900 -0.033 0.000 1.111 258 Y CA 0.090 58.161 58.100 -0.049 0.000 1.288 258 Y CB 0.743 39.178 38.460 -0.041 0.000 1.082 258 Y HN 0.418 nan 8.280 nan 0.000 0.536 259 G N 0.396 109.276 108.800 0.133 0.000 2.728 259 G HA2 0.173 4.133 3.960 -0.000 0.000 0.294 259 G HA3 0.173 4.133 3.960 -0.000 0.000 0.294 259 G C 0.015 174.986 174.900 0.119 0.000 1.342 259 G CA -0.590 44.567 45.100 0.095 0.000 0.866 259 G HN 0.991 nan 8.290 nan 0.000 0.534 260 G N -1.624 107.256 108.800 0.133 0.000 2.378 260 G HA2 0.496 4.456 3.960 -0.000 0.000 0.198 260 G HA3 0.496 4.456 3.960 -0.000 0.000 0.198 260 G C -0.730 174.317 174.900 0.244 0.000 1.223 260 G CA 0.530 45.749 45.100 0.199 0.000 1.088 260 G HN 2.473 nan 8.290 nan 0.000 0.530 261 I N -0.567 120.184 120.570 0.302 0.000 2.722 261 I HA 0.858 5.027 4.170 -0.000 0.000 0.295 261 I C -1.560 174.751 176.117 0.324 0.000 1.161 261 I CA -1.611 59.861 61.300 0.288 0.000 1.032 261 I CB 1.893 40.074 38.000 0.302 0.000 1.244 261 I HN 1.035 nan 8.210 nan 0.000 0.421 262 F N 8.146 128.175 119.950 0.131 0.000 2.493 262 F HA 0.795 5.322 4.527 -0.000 0.000 0.329 262 F C -1.542 174.329 175.800 0.119 0.000 1.126 262 F CA -0.755 57.326 58.000 0.136 0.000 0.937 262 F CB 1.561 40.625 39.000 0.106 0.000 1.146 262 F HN 0.363 nan 8.300 nan 0.000 0.442 263 M N 7.366 126.536 119.600 -0.718 0.000 2.204 263 M HA 0.291 4.771 4.480 -0.000 0.000 0.293 263 M C -1.931 173.984 176.300 -0.642 0.000 0.994 263 M CA -0.684 54.262 55.300 -0.590 0.000 0.925 263 M CB 2.205 34.628 32.600 -0.295 0.000 1.577 263 M HN 0.610 nan 8.290 nan 0.000 0.439 264 Y N 5.323 125.298 120.300 -0.541 0.000 2.592 264 Y HA 0.449 4.999 4.550 -0.000 0.000 0.354 264 Y C -2.686 173.130 175.900 -0.141 0.000 1.063 264 Y CA -2.297 55.647 58.100 -0.259 0.000 1.205 264 Y CB 0.826 39.220 38.460 -0.110 0.000 1.106 264 Y HN 0.376 nan 8.280 nan 0.000 0.649 265 P HA 0.406 nan 4.420 nan 0.000 0.282 265 P C -0.692 176.703 177.300 0.158 0.000 1.287 265 P CA -0.413 62.739 63.100 0.086 0.000 0.792 265 P CB 1.415 33.109 31.700 -0.009 0.000 1.163 266 A N 0.958 123.843 122.820 0.109 0.000 2.316 266 A HA 0.436 4.756 4.320 -0.000 0.000 0.284 266 A C 0.347 178.003 177.584 0.120 0.000 1.115 266 A CA -0.583 51.510 52.037 0.094 0.000 0.812 266 A CB -0.306 18.729 19.000 0.058 0.000 1.064 266 A HN 0.749 nan 8.150 nan 0.000 0.489 267 N N 0.654 119.402 118.700 0.080 0.000 2.229 267 N HA 0.245 4.985 4.740 -0.000 0.000 0.298 267 N C -0.267 175.266 175.510 0.038 0.000 1.114 267 N CA -0.836 52.258 53.050 0.074 0.000 0.776 267 N CB 1.618 40.111 38.487 0.009 0.000 1.501 267 N HN 0.528 nan 8.380 nan 0.000 0.474 268 K N 0.093 120.514 120.400 0.036 0.000 2.448 268 K HA -0.134 4.186 4.320 -0.000 0.000 0.200 268 K C 0.583 177.196 176.600 0.022 0.000 1.045 268 K CA 1.191 57.493 56.287 0.026 0.000 0.933 268 K CB 0.002 32.513 32.500 0.020 0.000 0.755 268 K HN 0.461 nan 8.250 nan 0.000 0.481 269 K N -0.384 120.028 120.400 0.021 0.000 2.358 269 K HA 0.135 4.455 4.320 -0.000 0.000 0.200 269 K C 0.089 176.701 176.600 0.020 0.000 1.030 269 K CA 0.200 56.503 56.287 0.027 0.000 1.097 269 K CB 1.413 33.942 32.500 0.047 0.000 0.862 269 K HN -0.181 nan 8.250 nan 0.000 0.534 270 S N 1.869 117.577 115.700 0.012 0.000 2.605 270 S HA 0.146 4.615 4.470 -0.000 0.000 0.142 270 S C -2.009 172.600 174.600 0.015 0.000 1.452 270 S CA -0.717 57.488 58.200 0.009 0.000 1.240 270 S CB 1.219 64.418 63.200 -0.001 0.000 1.538 270 S HN -0.029 nan 8.310 nan 0.000 0.394 271 P HA -0.216 nan 4.420 nan 0.000 0.219 271 P C 0.464 177.772 177.300 0.013 0.000 1.149 271 P CA 1.522 64.632 63.100 0.018 0.000 0.835 271 P CB -0.087 31.621 31.700 0.014 0.000 0.778 272 K N -1.365 119.037 120.400 0.004 0.000 2.646 272 K HA 0.481 4.801 4.320 -0.000 0.000 0.206 272 K C 0.606 177.196 176.600 -0.018 0.000 1.069 272 K CA -0.076 56.207 56.287 -0.007 0.000 1.067 272 K CB 0.405 32.897 32.500 -0.014 0.000 0.807 272 K HN 0.093 nan 8.250 nan 0.000 0.482 273 G N 2.229 111.028 108.800 -0.002 0.000 2.814 273 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.677 273 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.677 273 G C -0.025 174.816 174.900 -0.098 0.000 1.429 273 G CA 0.027 45.119 45.100 -0.014 0.000 0.868 273 G HN 0.282 nan 8.290 nan 0.000 0.553 274 K N -0.640 119.603 120.400 -0.262 0.000 2.242 274 K HA 0.240 4.560 4.320 -0.000 0.000 0.200 274 K C 1.312 177.710 176.600 -0.335 0.000 1.050 274 K CA 0.067 56.160 56.287 -0.324 0.000 0.981 274 K CB -0.119 32.129 32.500 -0.420 0.000 0.795 274 K HN 0.503 nan 8.250 nan 0.000 0.477 275 L N 3.309 124.270 121.223 -0.437 0.000 2.426 275 L HA 0.162 4.502 4.340 -0.000 0.000 0.271 275 L C 0.294 177.054 176.870 -0.184 0.000 1.169 275 L CA -0.726 53.955 54.840 -0.265 0.000 0.836 275 L CB 0.532 42.462 42.059 -0.214 0.000 1.112 275 L HN 0.090 nan 8.230 nan 0.000 0.465 276 R N 2.556 122.936 120.500 -0.200 0.000 2.490 276 R HA 0.115 4.455 4.340 -0.000 0.000 0.280 276 R C 0.874 176.987 176.300 -0.313 0.000 1.077 276 R CA -0.496 55.413 56.100 -0.318 0.000 1.065 276 R CB 0.968 30.873 30.300 -0.658 0.000 1.003 276 R HN 0.626 nan 8.270 nan 0.000 0.470 277 L N 2.927 123.998 121.223 -0.253 0.000 2.072 277 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 277 L C 1.699 178.474 176.870 -0.159 0.000 1.079 277 L CA 1.533 56.278 54.840 -0.159 0.000 0.752 277 L CB -0.254 41.744 42.059 -0.102 0.000 0.906 277 L HN 0.527 nan 8.230 nan 0.000 0.436 278 L N 0.103 121.176 121.223 -0.251 0.000 1.976 278 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 278 L C 2.351 179.200 176.870 -0.034 0.000 1.071 278 L CA 2.008 56.777 54.840 -0.119 0.000 0.746 278 L CB -1.256 40.759 42.059 -0.074 0.000 0.890 278 L HN 0.484 nan 8.230 nan 0.000 0.432 279 Y N -2.788 117.543 120.300 0.053 0.000 2.555 279 Y HA 0.384 4.934 4.550 -0.000 0.000 0.259 279 Y C 1.479 177.402 175.900 0.038 0.000 1.179 279 Y CA -0.514 57.618 58.100 0.053 0.000 1.230 279 Y CB -0.256 38.221 38.460 0.028 0.000 1.146 279 Y HN 0.174 nan 8.280 nan 0.000 0.526 280 E N -0.631 119.534 120.200 -0.059 0.000 3.441 280 E HA 0.057 4.407 4.350 -0.000 0.000 0.195 280 E C 1.449 178.036 176.600 -0.022 0.000 1.172 280 E CA 0.636 57.029 56.400 -0.012 0.000 1.457 280 E CB -0.366 29.314 29.700 -0.033 0.000 1.388 280 E HN 0.299 nan 8.360 nan 0.000 0.551 281 C N 2.009 121.283 119.300 -0.044 0.000 2.442 281 C HA -0.068 4.392 4.460 -0.000 0.000 0.279 281 C C 2.436 177.442 174.990 0.027 0.000 1.237 281 C CA 0.814 59.832 59.018 -0.001 0.000 1.722 281 C CB -1.106 26.623 27.740 -0.018 0.000 2.056 281 C HN 0.440 nan 8.230 nan 0.000 0.469 282 N N 1.246 119.963 118.700 0.029 0.000 2.043 282 N HA -0.101 4.639 4.740 -0.000 0.000 0.193 282 N C -0.556 174.999 175.510 0.075 0.000 1.037 282 N CA 1.795 54.889 53.050 0.074 0.000 0.851 282 N CB -1.872 36.682 38.487 0.113 0.000 1.027 282 N HN 0.368 nan 8.380 nan 0.000 0.422 283 P HA -0.083 nan 4.420 nan 0.000 0.216 283 P C 1.493 178.823 177.300 0.050 0.000 1.150 283 P CA 1.262 64.353 63.100 -0.015 0.000 0.843 283 P CB 0.067 31.729 31.700 -0.063 0.000 0.787 284 M N -1.585 118.042 119.600 0.045 0.000 2.288 284 M HA 0.066 4.546 4.480 -0.000 0.000 0.266 284 M C 2.087 178.436 176.300 0.081 0.000 1.072 284 M CA 1.252 56.583 55.300 0.052 0.000 1.132 284 M CB -1.789 30.801 32.600 -0.016 0.000 1.386 284 M HN -0.117 nan 8.290 nan 0.000 0.432 285 A N -0.715 122.158 122.820 0.089 0.000 1.930 285 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 285 A C 2.155 179.796 177.584 0.095 0.000 1.175 285 A CA 1.279 53.367 52.037 0.085 0.000 0.627 285 A CB -1.071 17.977 19.000 0.081 0.000 0.815 285 A HN 0.473 nan 8.150 nan 0.000 0.443 286 Y N 0.464 120.770 120.300 0.009 0.000 2.114 286 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 286 Y C 2.428 178.332 175.900 0.006 0.000 1.143 286 Y CA 2.063 60.165 58.100 0.003 0.000 1.135 286 Y CB -0.374 38.074 38.460 -0.019 0.000 0.980 286 Y HN 0.070 nan 8.280 nan 0.000 0.499 287 V N 0.295 120.318 119.914 0.181 0.000 2.252 287 V HA -0.411 3.709 4.120 -0.000 0.000 0.249 287 V C 2.459 178.563 176.094 0.016 0.000 1.056 287 V CA 2.242 64.604 62.300 0.103 0.000 1.022 287 V CB -0.656 31.261 31.823 0.157 0.000 0.641 287 V HN 0.471 nan 8.190 nan 0.000 0.445 288 M N -0.778 118.839 119.600 0.029 0.000 2.149 288 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 288 M C 2.153 178.436 176.300 -0.029 0.000 1.064 288 M CA 1.704 57.011 55.300 0.013 0.000 1.102 288 M CB -1.109 31.512 32.600 0.035 0.000 1.369 288 M HN 0.476 nan 8.290 nan 0.000 0.408 289 E N -0.522 119.634 120.200 -0.075 0.000 2.158 289 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 289 E C 1.868 178.380 176.600 -0.147 0.000 0.982 289 E CA 0.530 56.867 56.400 -0.105 0.000 0.823 289 E CB 0.130 29.754 29.700 -0.127 0.000 0.766 289 E HN 0.305 nan 8.360 nan 0.000 0.468 290 K N 0.167 120.436 120.400 -0.218 0.000 2.365 290 K HA 0.023 4.343 4.320 -0.000 0.000 0.199 290 K C 1.413 177.963 176.600 -0.084 0.000 1.045 290 K CA 0.478 56.650 56.287 -0.193 0.000 0.962 290 K CB 0.312 32.659 32.500 -0.256 0.000 0.759 290 K HN 0.010 nan 8.250 nan 0.000 0.469 291 A N -0.152 122.634 122.820 -0.057 0.000 2.387 291 A HA 0.381 4.701 4.320 -0.000 0.000 0.234 291 A C 1.060 178.634 177.584 -0.017 0.000 1.253 291 A CA 0.593 52.615 52.037 -0.024 0.000 0.894 291 A CB 0.056 19.051 19.000 -0.009 0.000 0.963 291 A HN 0.274 nan 8.150 nan 0.000 0.508 292 G N -1.654 107.131 108.800 -0.025 0.000 2.132 292 G HA2 0.017 3.977 3.960 -0.000 0.000 0.228 292 G HA3 0.017 3.977 3.960 -0.000 0.000 0.228 292 G C 0.622 175.521 174.900 -0.001 0.000 1.000 292 G CA 0.320 45.412 45.100 -0.013 0.000 0.693 292 G HN 1.329 nan 8.290 nan 0.000 0.515 293 G N -1.248 107.551 108.800 -0.001 0.000 2.938 293 G HA2 0.844 4.804 3.960 -0.000 0.000 0.258 293 G HA3 0.844 4.804 3.960 -0.000 0.000 0.258 293 G C -0.410 174.497 174.900 0.012 0.000 1.356 293 G CA -1.047 44.063 45.100 0.016 0.000 1.052 293 G HN 0.699 nan 8.290 nan 0.000 0.550 294 L N -0.853 120.385 121.223 0.026 0.000 2.350 294 L HA 0.754 5.094 4.340 -0.000 0.000 0.260 294 L C -0.397 176.492 176.870 0.032 0.000 1.015 294 L CA -1.139 53.714 54.840 0.020 0.000 0.821 294 L CB 2.547 44.616 42.059 0.017 0.000 1.370 294 L HN 0.662 nan 8.230 nan 0.000 0.416 295 A N 0.837 123.671 122.820 0.024 0.000 2.446 295 A HA 0.688 5.008 4.320 -0.000 0.000 0.282 295 A C -0.771 176.818 177.584 0.009 0.000 1.102 295 A CA -0.377 51.681 52.037 0.035 0.000 0.737 295 A CB 1.724 20.753 19.000 0.049 0.000 1.212 295 A HN 0.566 nan 8.150 nan 0.000 0.434 296 T N 0.166 114.714 114.554 -0.011 0.000 2.906 296 T HA 0.540 4.890 4.350 -0.000 0.000 0.295 296 T C 1.199 175.853 174.700 -0.076 0.000 1.075 296 T CA 0.469 62.539 62.100 -0.049 0.000 1.005 296 T CB 1.434 70.257 68.868 -0.076 0.000 1.136 296 T HN 1.128 nan 8.240 nan 0.000 0.498 297 T N -0.173 114.319 114.554 -0.103 0.000 3.148 297 T HA 0.335 4.685 4.350 -0.000 0.000 0.253 297 T C 1.601 176.153 174.700 -0.246 0.000 1.134 297 T CA 0.920 62.945 62.100 -0.125 0.000 1.051 297 T CB -0.375 68.429 68.868 -0.107 0.000 0.959 297 T HN 1.578 nan 8.240 nan 0.000 0.525 298 G N 1.395 109.999 108.800 -0.326 0.000 2.176 298 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.232 298 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.232 298 G C 0.693 175.165 174.900 -0.713 0.000 0.986 298 G CA 0.361 45.038 45.100 -0.705 0.000 0.643 298 G HN 0.585 nan 8.290 nan 0.000 0.522 299 K N -0.572 119.608 120.400 -0.366 0.000 2.598 299 K HA 0.287 4.607 4.320 -0.000 0.000 0.214 299 K C 0.100 176.623 176.600 -0.128 0.000 1.575 299 K CA 0.624 56.772 56.287 -0.231 0.000 1.042 299 K CB 1.170 33.556 32.500 -0.190 0.000 1.338 299 K HN 0.443 nan 8.250 nan 0.000 0.590 300 E N 0.151 120.283 120.200 -0.113 0.000 2.430 300 E HA 0.502 4.852 4.350 -0.000 0.000 0.279 300 E C -1.553 175.015 176.600 -0.053 0.000 1.003 300 E CA -0.932 55.428 56.400 -0.066 0.000 0.801 300 E CB 1.333 31.003 29.700 -0.051 0.000 1.313 300 E HN 0.151 nan 8.360 nan 0.000 0.459 301 A N 1.081 123.883 122.820 -0.030 0.000 2.488 301 A HA 0.251 4.571 4.320 -0.000 0.000 0.249 301 A C 1.122 178.703 177.584 -0.005 0.000 1.083 301 A CA -0.407 51.622 52.037 -0.014 0.000 0.768 301 A CB 0.097 19.096 19.000 -0.002 0.000 1.017 301 A HN 0.529 nan 8.150 nan 0.000 0.496 302 V N 3.484 123.399 119.914 0.003 0.000 2.252 302 V HA -0.295 3.824 4.120 -0.000 0.000 0.249 302 V C 2.335 178.448 176.094 0.033 0.000 1.056 302 V CA 2.465 64.773 62.300 0.014 0.000 1.022 302 V CB -0.949 30.891 31.823 0.028 0.000 0.641 302 V HN 0.844 nan 8.190 nan 0.000 0.445 303 L N -0.123 121.131 121.223 0.053 0.000 2.456 303 L HA -0.115 4.225 4.340 -0.000 0.000 0.224 303 L C 1.710 178.619 176.870 0.065 0.000 1.148 303 L CA 0.902 55.791 54.840 0.083 0.000 0.825 303 L CB -0.536 41.588 42.059 0.109 0.000 0.937 303 L HN 0.360 nan 8.230 nan 0.000 0.450 304 D N -0.184 120.237 120.400 0.036 0.000 2.350 304 D HA 0.177 4.817 4.640 -0.000 0.000 0.213 304 D C 0.897 177.203 176.300 0.011 0.000 1.031 304 D CA 0.241 54.256 54.000 0.024 0.000 0.861 304 D CB 0.350 41.158 40.800 0.013 0.000 0.926 304 D HN 0.214 nan 8.370 nan 0.000 0.520 305 I N 1.268 121.843 120.570 0.007 0.000 2.648 305 I HA -0.055 4.115 4.170 -0.000 0.000 0.284 305 I C 0.289 176.400 176.117 -0.009 0.000 1.153 305 I CA -0.183 61.114 61.300 -0.006 0.000 1.426 305 I CB 1.138 39.131 38.000 -0.012 0.000 1.381 305 I HN -0.336 nan 8.210 nan 0.000 0.571 306 V N 8.216 128.119 119.914 -0.018 0.000 2.368 306 V HA 0.184 4.304 4.120 -0.000 0.000 0.266 306 V C -2.081 173.991 176.094 -0.036 0.000 1.045 306 V CA -1.570 60.714 62.300 -0.027 0.000 0.899 306 V CB 0.427 32.235 31.823 -0.025 0.000 1.006 306 V HN 0.597 nan 8.190 nan 0.000 0.470 307 P HA 0.165 nan 4.420 nan 0.000 0.271 307 P C 0.853 178.120 177.300 -0.055 0.000 1.226 307 P CA 0.095 63.162 63.100 -0.056 0.000 0.765 307 P CB 0.742 32.398 31.700 -0.074 0.000 0.835 308 T N -1.370 113.156 114.554 -0.046 0.000 2.971 308 T HA 0.186 4.536 4.350 -0.000 0.000 0.252 308 T C 0.053 174.728 174.700 -0.042 0.000 1.022 308 T CA 0.088 62.164 62.100 -0.040 0.000 0.980 308 T CB -0.025 68.826 68.868 -0.029 0.000 1.044 308 T HN 0.316 nan 8.240 nan 0.000 0.501 309 D N 0.458 120.830 120.400 -0.047 0.000 2.936 309 D HA 0.368 5.008 4.640 -0.000 0.000 0.238 309 D C 1.187 177.438 176.300 -0.082 0.000 1.248 309 D CA -0.765 53.205 54.000 -0.050 0.000 0.903 309 D CB 1.467 42.256 40.800 -0.019 0.000 1.544 309 D HN 0.225 nan 8.370 nan 0.000 0.543 310 I N 0.956 121.442 120.570 -0.141 0.000 2.502 310 I HA -0.122 4.048 4.170 -0.000 0.000 0.258 310 I C 0.331 176.294 176.117 -0.257 0.000 1.172 310 I CA 1.210 62.376 61.300 -0.225 0.000 1.430 310 I CB -0.107 37.691 38.000 -0.337 0.000 1.086 310 I HN 0.356 nan 8.210 nan 0.000 0.440 311 H N 1.304 120.394 119.070 0.033 0.000 2.581 311 H HA 0.293 4.848 4.556 -0.000 0.000 0.275 311 H C 0.254 175.558 175.328 -0.039 0.000 1.126 311 H CA -0.403 55.668 56.048 0.038 0.000 1.097 311 H CB -0.168 29.645 29.762 0.085 0.000 1.626 311 H HN 0.566 nan 8.280 nan 0.000 0.565 312 Q N 1.667 121.475 119.800 0.012 0.000 2.386 312 Q HA 0.066 4.406 4.340 -0.000 0.000 0.282 312 Q C -0.250 175.713 176.000 -0.061 0.000 1.050 312 Q CA 0.117 55.907 55.803 -0.023 0.000 0.918 312 Q CB 0.910 29.622 28.738 -0.042 0.000 1.266 312 Q HN 0.313 nan 8.270 nan 0.000 0.423 313 R N 1.132 121.601 120.500 -0.052 0.000 2.691 313 R HA 0.841 5.180 4.340 -0.000 0.000 0.259 313 R C -1.179 175.080 176.300 -0.069 0.000 1.048 313 R CA -0.373 55.681 56.100 -0.076 0.000 1.086 313 R CB 1.709 31.970 30.300 -0.066 0.000 1.166 313 R HN 0.721 nan 8.270 nan 0.000 0.526 314 A N 1.357 124.131 122.820 -0.077 0.000 2.565 314 A HA 0.455 4.775 4.320 -0.000 0.000 0.298 314 A C -2.807 174.749 177.584 -0.047 0.000 1.062 314 A CA -1.467 50.536 52.037 -0.056 0.000 0.723 314 A CB 1.549 20.518 19.000 -0.053 0.000 1.282 314 A HN 0.377 nan 8.150 nan 0.000 0.400 315 P HA 0.424 nan 4.420 nan 0.000 0.271 315 P C -0.696 176.598 177.300 -0.011 0.000 1.216 315 P CA -0.017 63.076 63.100 -0.012 0.000 0.776 315 P CB 0.594 32.279 31.700 -0.026 0.000 0.881 316 I N 4.069 124.649 120.570 0.017 0.000 2.607 316 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 316 I C -1.286 174.842 176.117 0.019 0.000 1.129 316 I CA -0.810 60.513 61.300 0.039 0.000 1.042 316 I CB 1.504 39.568 38.000 0.108 0.000 1.242 316 I HN 0.298 nan 8.210 nan 0.000 0.421 317 I N 8.159 128.739 120.570 0.017 0.000 2.534 317 I HA 0.449 4.619 4.170 -0.000 0.000 0.288 317 I C -1.186 174.973 176.117 0.069 0.000 1.077 317 I CA -0.614 60.684 61.300 -0.004 0.000 1.051 317 I CB 1.957 39.919 38.000 -0.063 0.000 1.234 317 I HN 0.370 nan 8.210 nan 0.000 0.425 318 L N 4.273 125.588 121.223 0.154 0.000 2.479 318 L HA 1.151 5.491 4.340 -0.000 0.000 0.255 318 L C -0.133 176.839 176.870 0.170 0.000 1.026 318 L CA -0.383 54.551 54.840 0.157 0.000 0.842 318 L CB 1.515 43.685 42.059 0.185 0.000 1.444 318 L HN 0.763 nan 8.230 nan 0.000 0.409 319 G N -0.753 108.119 108.800 0.120 0.000 2.270 319 G HA2 0.183 4.143 3.960 -0.000 0.000 0.268 319 G HA3 0.183 4.143 3.960 -0.000 0.000 0.268 319 G C -0.996 173.959 174.900 0.092 0.000 1.312 319 G CA -0.456 44.714 45.100 0.117 0.000 1.050 319 G HN 0.896 nan 8.290 nan 0.000 0.474 320 S N 2.758 118.520 115.700 0.104 0.000 2.599 320 S HA 0.223 4.693 4.470 -0.000 0.000 0.303 320 S C -0.578 174.072 174.600 0.083 0.000 1.267 320 S CA 0.483 58.737 58.200 0.091 0.000 1.055 320 S CB 1.263 64.531 63.200 0.114 0.000 0.790 320 S HN 0.611 nan 8.310 nan 0.000 0.500 321 P HA -0.127 nan 4.420 nan 0.000 0.218 321 P C 0.797 178.133 177.300 0.060 0.000 1.149 321 P CA 1.174 64.305 63.100 0.051 0.000 0.817 321 P CB 0.260 31.982 31.700 0.037 0.000 0.785 322 E N -0.369 119.878 120.200 0.077 0.000 2.086 322 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 322 E C 1.803 178.474 176.600 0.118 0.000 0.975 322 E CA 0.603 57.056 56.400 0.088 0.000 0.813 322 E CB -0.257 29.499 29.700 0.093 0.000 0.768 322 E HN 0.191 nan 8.360 nan 0.000 0.457 323 D N 0.461 120.954 120.400 0.155 0.000 2.123 323 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 323 D C 2.056 178.424 176.300 0.114 0.000 0.992 323 D CA 0.901 55.028 54.000 0.212 0.000 0.833 323 D CB -0.138 40.829 40.800 0.278 0.000 0.954 323 D HN 0.027 nan 8.370 nan 0.000 0.455 324 V N 0.993 120.945 119.914 0.063 0.000 2.244 324 V HA -0.205 3.915 4.120 -0.000 0.000 0.244 324 V C 2.531 178.627 176.094 0.004 0.000 1.042 324 V CA 1.922 64.221 62.300 -0.002 0.000 1.006 324 V CB -0.922 30.909 31.823 0.014 0.000 0.641 324 V HN 0.189 nan 8.190 nan 0.000 0.446 325 T N -0.471 114.103 114.554 0.033 0.000 2.760 325 T HA -0.315 4.035 4.350 -0.000 0.000 0.269 325 T C 1.812 176.542 174.700 0.050 0.000 1.047 325 T CA 2.090 64.212 62.100 0.038 0.000 1.139 325 T CB -0.269 68.625 68.868 0.042 0.000 0.855 325 T HN 0.640 nan 8.240 nan 0.000 0.471 326 E N 0.068 120.310 120.200 0.069 0.000 2.047 326 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 326 E C 2.155 178.804 176.600 0.083 0.000 0.987 326 E CA 0.712 57.171 56.400 0.098 0.000 0.799 326 E CB -0.161 29.638 29.700 0.166 0.000 0.752 326 E HN 0.298 nan 8.360 nan 0.000 0.449 327 L N 0.984 122.201 121.223 -0.011 0.000 2.017 327 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 327 L C 2.176 179.106 176.870 0.099 0.000 1.073 327 L CA 1.541 56.316 54.840 -0.109 0.000 0.745 327 L CB -0.477 41.352 42.059 -0.383 0.000 0.894 327 L HN 0.227 nan 8.230 nan 0.000 0.432 328 L N -0.687 120.597 121.223 0.102 0.000 2.127 328 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 328 L C 2.422 179.385 176.870 0.154 0.000 1.089 328 L CA 1.484 56.408 54.840 0.140 0.000 0.757 328 L CB -0.530 41.553 42.059 0.041 0.000 0.899 328 L HN 0.390 nan 8.230 nan 0.000 0.434 329 E N -0.187 120.076 120.200 0.104 0.000 2.216 329 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 329 E C 2.255 178.911 176.600 0.094 0.000 0.988 329 E CA 0.680 57.132 56.400 0.086 0.000 0.834 329 E CB 0.092 29.828 29.700 0.060 0.000 0.772 329 E HN 0.514 nan 8.360 nan 0.000 0.479 330 I N 0.096 120.724 120.570 0.096 0.000 2.439 330 I HA -0.217 3.952 4.170 -0.000 0.000 0.251 330 I C 1.770 177.970 176.117 0.138 0.000 1.139 330 I CA 0.785 62.142 61.300 0.095 0.000 1.438 330 I CB -0.108 37.920 38.000 0.047 0.000 1.085 330 I HN 0.110 nan 8.210 nan 0.000 0.427 331 Y N 1.833 122.182 120.300 0.082 0.000 2.114 331 Y HA -0.315 4.235 4.550 -0.000 0.000 0.284 331 Y C 2.894 178.844 175.900 0.084 0.000 1.143 331 Y CA 2.023 60.162 58.100 0.065 0.000 1.135 331 Y CB -0.584 37.875 38.460 -0.001 0.000 0.980 331 Y HN 0.280 nan 8.280 nan 0.000 0.499 332 Q N 0.493 120.427 119.800 0.224 0.000 2.096 332 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 332 Q C 2.141 178.193 176.000 0.086 0.000 0.982 332 Q CA 1.933 57.813 55.803 0.128 0.000 0.850 332 Q CB -0.643 28.143 28.738 0.081 0.000 0.901 332 Q HN 0.415 nan 8.270 nan 0.000 0.422 333 K N 0.452 120.888 120.400 0.060 0.000 2.113 333 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 333 K C 1.657 178.188 176.600 -0.115 0.000 1.047 333 K CA 1.655 57.916 56.287 -0.043 0.000 0.928 333 K CB -0.136 32.312 32.500 -0.086 0.000 0.716 333 K HN 0.460 nan 8.250 nan 0.000 0.446 334 H N -0.082 118.990 119.070 0.003 0.000 2.539 334 H HA 0.174 4.730 4.556 -0.000 0.000 0.267 334 H C 0.818 176.161 175.328 0.025 0.000 0.982 334 H CA 0.418 56.465 56.048 -0.002 0.000 1.146 334 H CB 0.258 29.999 29.762 -0.035 0.000 1.382 334 H HN 0.409 nan 8.280 nan 0.000 0.577 335 A N 0.000 122.891 122.820 0.119 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 52.091 52.037 0.090 0.000 0.836 335 A CB 0.000 19.032 19.000 0.053 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486