REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1q9d_1_B DATA FIRST_RESID 8 DATA SEQUENCE TNIVTLTRFV MEEGRKARGT GEMTQLLNSL CTAVKAISTA VRKAGIAHLY DATA SEQUENCE GIAGSTNVTG DQVKKLDVLS NDLVINVLKS SFATCVLVSE EDKNAIIVEP DATA SEQUENCE EKRGKYVVCF DPLDGSSNID CLVSIGTIFG IYRKNSTDEP SEKDALQPGR DATA SEQUENCE NLVAAGYALY GSATMLVLAM VNGVNCFMLD PAIGEFILVD RDVKIKKKGS DATA SEQUENCE IYSINEGYAK EFDPAITEYI QRKKFPPDNS APYGARYVGS MVADVHRTLV DATA SEQUENCE YGGIFMYPAN KKSPKGKLRL LYECNPMAYV MEKAGGLATT GKEAVLDIVP DATA SEQUENCE TDIHQRAPII LGSPEDVTEL LEIYQKHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.714 174.700 0.023 0.000 1.109 8 T CA 0.000 62.113 62.100 0.022 0.000 1.349 8 T CB 0.000 68.881 68.868 0.022 0.000 0.612 9 N N -0.351 118.367 118.700 0.030 0.000 3.395 9 N HA 0.230 4.970 4.740 -0.000 0.000 0.293 9 N C -1.187 174.348 175.510 0.042 0.000 1.489 9 N CA -0.730 52.338 53.050 0.030 0.000 0.871 9 N CB 1.701 40.204 38.487 0.027 0.000 1.649 9 N HN 0.935 nan 8.380 nan 0.000 0.501 10 I N 1.531 122.126 120.570 0.042 0.000 3.017 10 I HA -0.077 4.093 4.170 -0.000 0.000 0.310 10 I C -0.549 175.616 176.117 0.080 0.000 1.220 10 I CA 0.274 61.607 61.300 0.056 0.000 1.450 10 I CB 0.378 38.407 38.000 0.049 0.000 1.317 10 I HN 0.151 nan 8.210 nan 0.000 0.570 11 V N 6.359 126.340 119.914 0.112 0.000 2.483 11 V HA 0.312 4.432 4.120 -0.000 0.000 0.297 11 V C 0.077 176.303 176.094 0.220 0.000 1.027 11 V CA -0.590 61.812 62.300 0.169 0.000 0.855 11 V CB 1.632 33.581 31.823 0.210 0.000 0.995 11 V HN 0.853 nan 8.190 nan 0.000 0.424 12 T N 1.847 116.519 114.554 0.196 0.000 2.928 12 T HA 0.494 4.844 4.350 -0.000 0.000 0.284 12 T C 1.161 175.965 174.700 0.172 0.000 1.008 12 T CA -0.521 61.690 62.100 0.187 0.000 1.057 12 T CB 1.701 70.635 68.868 0.109 0.000 1.018 12 T HN 0.448 nan 8.240 nan 0.000 0.493 13 L N 1.666 122.884 121.223 -0.009 0.000 2.043 13 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 13 L C 2.586 179.393 176.870 -0.105 0.000 1.075 13 L CA 2.007 56.572 54.840 -0.459 0.000 0.752 13 L CB -0.926 40.593 42.059 -0.900 0.000 0.891 13 L HN 0.936 nan 8.230 nan 0.000 0.432 14 T N -0.665 113.872 114.554 -0.028 0.000 2.684 14 T HA -0.288 4.062 4.350 -0.000 0.000 0.267 14 T C 1.928 176.653 174.700 0.042 0.000 1.036 14 T CA 1.834 63.935 62.100 0.002 0.000 1.148 14 T CB -0.284 68.591 68.868 0.012 0.000 0.863 14 T HN 0.380 nan 8.240 nan 0.000 0.436 15 R N -0.334 120.214 120.500 0.080 0.000 2.081 15 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 15 R C 2.265 178.635 176.300 0.115 0.000 1.131 15 R CA 1.318 57.470 56.100 0.087 0.000 0.960 15 R CB -0.464 29.898 30.300 0.104 0.000 0.856 15 R HN 0.411 nan 8.270 nan 0.000 0.436 16 F N 0.522 120.493 119.950 0.035 0.000 2.102 16 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 16 F C 2.076 177.881 175.800 0.009 0.000 1.105 16 F CA 1.656 59.694 58.000 0.063 0.000 1.239 16 F CB -0.458 38.649 39.000 0.178 0.000 0.991 16 F HN -0.111 nan 8.300 nan 0.000 0.474 17 V N 0.262 120.283 119.914 0.178 0.000 2.626 17 V HA -0.239 3.881 4.120 -0.000 0.000 0.252 17 V C 2.156 178.235 176.094 -0.025 0.000 1.067 17 V CA 1.989 64.324 62.300 0.058 0.000 1.081 17 V CB -0.156 31.674 31.823 0.012 0.000 0.686 17 V HN 0.514 nan 8.190 nan 0.000 0.468 18 M N -0.279 119.308 119.600 -0.021 0.000 2.254 18 M HA 0.017 4.497 4.480 -0.000 0.000 0.265 18 M C 1.845 178.113 176.300 -0.053 0.000 1.066 18 M CA 1.642 56.925 55.300 -0.028 0.000 1.123 18 M CB -0.425 32.167 32.600 -0.013 0.000 1.388 18 M HN 0.263 nan 8.290 nan 0.000 0.425 19 E N -0.040 120.107 120.200 -0.089 0.000 2.158 19 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 19 E C 1.915 178.422 176.600 -0.155 0.000 0.982 19 E CA 0.665 56.995 56.400 -0.116 0.000 0.823 19 E CB -0.188 29.433 29.700 -0.132 0.000 0.766 19 E HN 0.491 nan 8.360 nan 0.000 0.468 20 E N 0.376 120.445 120.200 -0.219 0.000 2.038 20 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 20 E C 2.159 178.707 176.600 -0.086 0.000 1.000 20 E CA 1.211 57.498 56.400 -0.188 0.000 0.803 20 E CB -0.917 28.679 29.700 -0.173 0.000 0.750 20 E HN 0.324 nan 8.360 nan 0.000 0.448 21 G N 2.611 111.375 108.800 -0.059 0.000 2.553 21 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.218 21 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.218 21 G C 1.588 176.476 174.900 -0.020 0.000 1.195 21 G CA 1.298 46.385 45.100 -0.022 0.000 0.779 21 G HN 0.116 nan 8.290 nan 0.000 0.577 22 R N 0.743 121.225 120.500 -0.030 0.000 2.136 22 R HA -0.131 4.209 4.340 -0.000 0.000 0.242 22 R C 2.596 178.884 176.300 -0.020 0.000 1.131 22 R CA 1.633 57.719 56.100 -0.023 0.000 0.937 22 R CB -0.820 29.462 30.300 -0.029 0.000 0.863 22 R HN 0.332 nan 8.270 nan 0.000 0.435 23 K N 0.749 121.130 120.400 -0.032 0.000 2.020 23 K HA -0.102 4.218 4.320 -0.000 0.000 0.212 23 K C 2.165 178.758 176.600 -0.012 0.000 1.050 23 K CA 1.587 57.858 56.287 -0.026 0.000 0.929 23 K CB -0.855 31.622 32.500 -0.039 0.000 0.714 23 K HN 0.265 nan 8.250 nan 0.000 0.443 24 A N 1.171 123.986 122.820 -0.009 0.000 1.997 24 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 24 A C 0.730 178.322 177.584 0.014 0.000 1.172 24 A CA 1.664 53.707 52.037 0.010 0.000 0.645 24 A CB -0.488 18.525 19.000 0.022 0.000 0.813 24 A HN 0.481 nan 8.150 nan 0.000 0.454 25 R N -1.678 118.827 120.500 0.008 0.000 3.336 25 R HA -0.175 4.165 4.340 -0.000 0.000 0.260 25 R C 0.562 176.871 176.300 0.015 0.000 1.032 25 R CA 0.207 56.312 56.100 0.009 0.000 0.693 25 R CB -2.191 28.113 30.300 0.006 0.000 1.134 25 R HN 0.784 nan 8.270 nan 0.000 0.433 26 G N -1.261 107.553 108.800 0.023 0.000 3.217 26 G HA2 0.311 4.271 3.960 -0.000 0.000 0.213 26 G HA3 0.311 4.271 3.960 -0.000 0.000 0.213 26 G C 0.939 175.857 174.900 0.029 0.000 1.294 26 G CA 0.043 45.159 45.100 0.027 0.000 0.987 26 G HN 0.160 nan 8.290 nan 0.000 0.584 27 T N -2.477 112.097 114.554 0.032 0.000 3.052 27 T HA 0.194 4.544 4.350 -0.000 0.000 0.270 27 T C 1.971 176.702 174.700 0.050 0.000 1.147 27 T CA 1.298 63.419 62.100 0.035 0.000 1.089 27 T CB -0.506 68.378 68.868 0.027 0.000 0.875 27 T HN 2.269 nan 8.240 nan 0.000 0.541 28 G N 1.024 109.858 108.800 0.057 0.000 2.175 28 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.265 28 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.265 28 G C 0.611 175.559 174.900 0.080 0.000 0.979 28 G CA 0.619 45.751 45.100 0.054 0.000 0.663 28 G HN 0.592 nan 8.290 nan 0.000 0.533 29 E N -1.217 119.061 120.200 0.130 0.000 2.072 29 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 29 E C 2.460 179.191 176.600 0.217 0.000 0.985 29 E CA 1.453 57.970 56.400 0.194 0.000 0.801 29 E CB -0.145 29.697 29.700 0.237 0.000 0.750 29 E HN 0.543 nan 8.360 nan 0.000 0.452 30 M N 0.581 120.320 119.600 0.232 0.000 2.117 30 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 30 M C 2.048 178.320 176.300 -0.046 0.000 1.065 30 M CA 1.778 57.067 55.300 -0.019 0.000 1.114 30 M CB -0.542 32.034 32.600 -0.040 0.000 1.361 30 M HN -0.070 nan 8.290 nan 0.000 0.408 31 T N 0.066 114.620 114.554 -0.001 0.000 2.684 31 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 31 T C 1.771 176.451 174.700 -0.034 0.000 1.036 31 T CA 1.878 63.965 62.100 -0.021 0.000 1.148 31 T CB -0.331 68.533 68.868 -0.007 0.000 0.863 31 T HN 0.568 nan 8.240 nan 0.000 0.436 32 Q N -0.099 119.695 119.800 -0.009 0.000 2.124 32 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 32 Q C 2.291 178.265 176.000 -0.043 0.000 0.977 32 Q CA 1.043 56.833 55.803 -0.021 0.000 0.850 32 Q CB -0.211 28.532 28.738 0.009 0.000 0.901 32 Q HN 0.343 nan 8.270 nan 0.000 0.429 33 L N 0.550 121.750 121.223 -0.039 0.000 1.994 33 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 33 L C 1.994 178.771 176.870 -0.156 0.000 1.071 33 L CA 1.675 56.465 54.840 -0.083 0.000 0.745 33 L CB -0.624 41.371 42.059 -0.107 0.000 0.892 33 L HN 0.281 nan 8.230 nan 0.000 0.431 34 L N -0.700 120.422 121.223 -0.169 0.000 2.131 34 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 34 L C 2.255 179.005 176.870 -0.200 0.000 1.092 34 L CA 1.613 56.321 54.840 -0.220 0.000 0.759 34 L CB -0.868 41.084 42.059 -0.178 0.000 0.903 34 L HN 0.464 nan 8.230 nan 0.000 0.435 35 N N -0.469 118.151 118.700 -0.134 0.000 2.043 35 N HA -0.180 4.560 4.740 -0.000 0.000 0.193 35 N C 2.000 177.443 175.510 -0.112 0.000 1.037 35 N CA 1.511 54.499 53.050 -0.104 0.000 0.851 35 N CB -0.024 38.418 38.487 -0.075 0.000 1.027 35 N HN 0.184 nan 8.380 nan 0.000 0.422 36 S N 1.366 116.994 115.700 -0.119 0.000 2.359 36 S HA -0.172 4.298 4.470 -0.000 0.000 0.222 36 S C 1.989 176.495 174.600 -0.156 0.000 1.038 36 S CA 0.947 59.074 58.200 -0.121 0.000 1.051 36 S CB -0.552 62.581 63.200 -0.111 0.000 0.944 36 S HN 0.270 nan 8.310 nan 0.000 0.433 37 L N 1.252 122.337 121.223 -0.229 0.000 1.978 37 L HA -0.254 4.086 4.340 -0.000 0.000 0.218 37 L C 2.449 179.178 176.870 -0.234 0.000 1.075 37 L CA 1.929 56.578 54.840 -0.318 0.000 0.767 37 L CB -0.654 41.086 42.059 -0.533 0.000 0.890 37 L HN 0.394 nan 8.230 nan 0.000 0.434 38 C N -0.905 118.269 119.300 -0.211 0.000 2.385 38 C HA -0.239 4.221 4.460 -0.000 0.000 0.275 38 C C 2.715 177.759 174.990 0.090 0.000 1.207 38 C CA 1.617 60.602 59.018 -0.055 0.000 1.760 38 C CB -1.446 26.282 27.740 -0.020 0.000 2.051 38 C HN 0.651 nan 8.230 nan 0.000 0.467 39 T N 0.737 115.294 114.554 0.004 0.000 2.788 39 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 39 T C 2.063 176.757 174.700 -0.009 0.000 1.044 39 T CA 1.615 63.714 62.100 -0.001 0.000 1.139 39 T CB -0.377 68.468 68.868 -0.038 0.000 0.867 39 T HN 0.670 nan 8.240 nan 0.000 0.454 40 A N 0.870 123.663 122.820 -0.045 0.000 1.877 40 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 40 A C 2.574 180.162 177.584 0.007 0.000 1.186 40 A CA 1.345 53.349 52.037 -0.056 0.000 0.620 40 A CB -1.006 17.918 19.000 -0.127 0.000 0.822 40 A HN 0.347 nan 8.150 nan 0.000 0.443 41 V N 0.355 120.304 119.914 0.058 0.000 2.295 41 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 41 V C 2.481 178.726 176.094 0.251 0.000 1.049 41 V CA 2.428 64.854 62.300 0.210 0.000 1.024 41 V CB -0.732 31.221 31.823 0.218 0.000 0.648 41 V HN 0.551 nan 8.190 nan 0.000 0.447 42 K N 0.211 120.733 120.400 0.202 0.000 2.032 42 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 42 K C 2.319 178.930 176.600 0.017 0.000 1.048 42 K CA 1.588 57.920 56.287 0.074 0.000 0.927 42 K CB -0.478 32.011 32.500 -0.018 0.000 0.712 42 K HN 0.482 nan 8.250 nan 0.000 0.441 43 A N 1.587 124.407 122.820 0.001 0.000 1.877 43 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 43 A C 2.164 179.712 177.584 -0.061 0.000 1.186 43 A CA 1.357 53.374 52.037 -0.033 0.000 0.620 43 A CB -0.627 18.352 19.000 -0.036 0.000 0.822 43 A HN 0.180 nan 8.150 nan 0.000 0.443 44 I N -0.671 119.857 120.570 -0.071 0.000 2.163 44 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 44 I C 2.864 178.781 176.117 -0.333 0.000 1.085 44 I CA 1.553 62.739 61.300 -0.190 0.000 1.347 44 I CB -0.309 37.576 38.000 -0.192 0.000 1.044 44 I HN 0.429 nan 8.210 nan 0.000 0.408 45 S N 0.203 115.768 115.700 -0.226 0.000 2.365 45 S HA -0.238 4.232 4.470 -0.000 0.000 0.225 45 S C 2.088 176.628 174.600 -0.100 0.000 1.039 45 S CA 2.452 60.569 58.200 -0.138 0.000 1.033 45 S CB -0.416 62.895 63.200 0.186 0.000 0.887 45 S HN 0.448 nan 8.310 nan 0.000 0.447 46 T N 1.869 116.383 114.554 -0.068 0.000 2.759 46 T HA -0.012 4.338 4.350 -0.000 0.000 0.269 46 T C 2.027 176.688 174.700 -0.066 0.000 1.042 46 T CA 1.373 63.439 62.100 -0.056 0.000 1.140 46 T CB -0.677 68.162 68.868 -0.049 0.000 0.864 46 T HN 0.554 nan 8.240 nan 0.000 0.455 47 A N 0.880 123.645 122.820 -0.092 0.000 1.873 47 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 47 A C 2.581 180.112 177.584 -0.089 0.000 1.186 47 A CA 1.130 53.118 52.037 -0.081 0.000 0.616 47 A CB -0.991 17.955 19.000 -0.090 0.000 0.823 47 A HN 0.335 nan 8.150 nan 0.000 0.442 48 V N -0.014 119.807 119.914 -0.154 0.000 2.392 48 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 48 V C 2.516 178.572 176.094 -0.064 0.000 1.059 48 V CA 2.308 64.522 62.300 -0.144 0.000 1.051 48 V CB -0.780 30.867 31.823 -0.295 0.000 0.658 48 V HN 0.468 nan 8.190 nan 0.000 0.455 49 R N -0.114 120.355 120.500 -0.051 0.000 2.323 49 R HA 0.079 4.419 4.340 -0.000 0.000 0.198 49 R C 0.777 177.069 176.300 -0.014 0.000 0.988 49 R CA 0.073 56.162 56.100 -0.019 0.000 1.041 49 R CB -0.186 30.107 30.300 -0.010 0.000 0.926 49 R HN 0.260 nan 8.270 nan 0.000 0.476 50 K N -1.572 118.818 120.400 -0.016 0.000 3.192 50 K HA -0.171 4.149 4.320 -0.000 0.000 0.278 50 K C -0.538 176.066 176.600 0.006 0.000 1.164 50 K CA 0.936 57.224 56.287 0.002 0.000 0.816 50 K CB -2.555 29.951 32.500 0.011 0.000 1.256 50 K HN 0.340 nan 8.250 nan 0.000 0.497 51 A N 0.103 122.920 122.820 -0.005 0.000 2.520 51 A HA 0.468 4.788 4.320 -0.000 0.000 0.245 51 A C 1.599 179.188 177.584 0.008 0.000 1.072 51 A CA 1.236 53.270 52.037 -0.004 0.000 0.761 51 A CB 0.081 19.070 19.000 -0.017 0.000 1.004 51 A HN 1.223 nan 8.150 nan 0.000 0.499 52 G N 1.718 110.529 108.800 0.017 0.000 2.176 52 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 52 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 52 G C 0.894 175.851 174.900 0.097 0.000 0.979 52 G CA 0.442 45.564 45.100 0.037 0.000 0.641 52 G HN 1.067 nan 8.290 nan 0.000 0.530 53 I N 0.731 121.357 120.570 0.093 0.000 2.423 53 I HA -0.048 4.122 4.170 -0.000 0.000 0.254 53 I C 2.878 179.130 176.117 0.226 0.000 1.151 53 I CA 1.992 63.388 61.300 0.159 0.000 1.421 53 I CB -0.193 37.880 38.000 0.122 0.000 1.079 53 I HN 0.409 nan 8.210 nan 0.000 0.431 54 A N -0.274 122.634 122.820 0.146 0.000 1.948 54 A HA -0.327 3.993 4.320 -0.000 0.000 0.220 54 A C 2.266 179.976 177.584 0.209 0.000 1.177 54 A CA 1.962 54.089 52.037 0.150 0.000 0.636 54 A CB -1.169 17.884 19.000 0.089 0.000 0.815 54 A HN 0.636 nan 8.150 nan 0.000 0.449 55 H N -0.422 118.697 119.070 0.082 0.000 2.353 55 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 55 H C 1.947 177.304 175.328 0.049 0.000 1.090 55 H CA 1.621 57.701 56.048 0.054 0.000 1.327 55 H CB -0.060 29.719 29.762 0.028 0.000 1.383 55 H HN 0.438 nan 8.280 nan 0.000 0.508 56 L N 0.062 121.348 121.223 0.105 0.000 2.131 56 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 56 L C 1.271 178.024 176.870 -0.194 0.000 1.092 56 L CA 1.040 55.840 54.840 -0.067 0.000 0.759 56 L CB -0.313 41.714 42.059 -0.054 0.000 0.903 56 L HN 0.324 nan 8.230 nan 0.000 0.435 57 Y N -0.177 120.105 120.300 -0.030 0.000 2.537 57 Y HA 0.259 4.809 4.550 -0.000 0.000 0.303 57 Y C 1.493 177.369 175.900 -0.040 0.000 1.176 57 Y CA 0.240 58.322 58.100 -0.029 0.000 1.273 57 Y CB -0.096 38.358 38.460 -0.011 0.000 1.110 57 Y HN 0.223 nan 8.280 nan 0.000 0.518 58 G N 0.605 109.407 108.800 0.004 0.000 2.149 58 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.235 58 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.235 58 G C 1.046 175.950 174.900 0.007 0.000 1.018 58 G CA 0.451 45.535 45.100 -0.028 0.000 0.728 58 G HN 0.586 nan 8.290 nan 0.000 0.508 59 I N -0.454 120.141 120.570 0.041 0.000 2.700 59 I HA 0.207 4.377 4.170 -0.000 0.000 0.261 59 I C 2.145 178.294 176.117 0.054 0.000 1.219 59 I CA 1.889 63.225 61.300 0.061 0.000 1.463 59 I CB 0.052 38.106 38.000 0.091 0.000 1.092 59 I HN 0.446 nan 8.210 nan 0.000 0.452 60 A N 0.252 123.096 122.820 0.040 0.000 2.564 60 A HA 0.574 4.894 4.320 -0.000 0.000 0.279 60 A C 0.821 178.405 177.584 -0.001 0.000 1.232 60 A CA 0.271 52.335 52.037 0.046 0.000 0.950 60 A CB -0.383 18.693 19.000 0.126 0.000 1.138 60 A HN 0.558 nan 8.150 nan 0.000 0.526 61 G N -0.356 108.430 108.800 -0.024 0.000 2.796 61 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.571 61 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.571 61 G C -0.069 174.794 174.900 -0.063 0.000 1.370 61 G CA -0.478 44.603 45.100 -0.032 0.000 0.856 61 G HN 1.029 nan 8.290 nan 0.000 0.538 62 S N -0.121 115.549 115.700 -0.050 0.000 2.784 62 S HA 0.304 4.774 4.470 -0.000 0.000 0.322 62 S C 1.170 175.729 174.600 -0.068 0.000 1.234 62 S CA 0.896 59.061 58.200 -0.059 0.000 1.064 62 S CB 0.523 63.700 63.200 -0.038 0.000 0.787 62 S HN 1.085 nan 8.310 nan 0.000 0.506 63 T N 3.338 117.834 114.554 -0.096 0.000 3.258 63 T HA 0.188 4.538 4.350 -0.000 0.000 0.263 63 T C 0.541 175.207 174.700 -0.056 0.000 0.983 63 T CA -0.584 61.463 62.100 -0.089 0.000 0.907 63 T CB -0.452 68.315 68.868 -0.169 0.000 1.096 63 T HN 0.635 nan 8.240 nan 0.000 0.556 64 N N 0.952 119.625 118.700 -0.045 0.000 2.644 64 N HA -0.140 4.600 4.740 -0.000 0.000 0.248 64 N C -0.099 175.391 175.510 -0.033 0.000 1.150 64 N CA 0.401 53.431 53.050 -0.032 0.000 0.727 64 N CB -1.538 36.937 38.487 -0.020 0.000 1.091 64 N HN 0.382 nan 8.380 nan 0.000 0.556 65 V N 0.253 120.139 119.914 -0.047 0.000 2.479 65 V HA 0.273 4.393 4.120 -0.000 0.000 0.281 65 V C 1.353 177.422 176.094 -0.042 0.000 1.031 65 V CA 0.879 63.153 62.300 -0.044 0.000 1.038 65 V CB 0.992 32.778 31.823 -0.062 0.000 0.981 65 V HN 0.523 nan 8.190 nan 0.000 0.478 66 T N 1.744 116.279 114.554 -0.031 0.000 2.042 66 T HA 0.323 4.673 4.350 -0.000 0.000 0.161 66 T C 1.775 176.461 174.700 -0.023 0.000 0.728 66 T CA 0.375 62.458 62.100 -0.028 0.000 0.909 66 T CB -0.089 68.766 68.868 -0.023 0.000 2.974 66 T HN 0.612 nan 8.240 nan 0.000 0.385 67 G N 3.153 111.943 108.800 -0.017 0.000 2.740 67 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.224 67 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.224 67 G C 0.720 175.612 174.900 -0.013 0.000 1.156 67 G CA 1.670 46.762 45.100 -0.013 0.000 0.766 67 G HN 1.021 nan 8.290 nan 0.000 0.623 68 D N 1.348 121.740 120.400 -0.013 0.000 2.598 68 D HA 0.004 4.644 4.640 -0.000 0.000 0.231 68 D C 0.495 176.785 176.300 -0.017 0.000 1.127 68 D CA -0.103 53.890 54.000 -0.012 0.000 1.126 68 D CB -0.344 40.451 40.800 -0.009 0.000 1.124 68 D HN 0.418 nan 8.370 nan 0.000 0.485 69 Q N 1.733 121.523 119.800 -0.018 0.000 2.286 69 Q HA -0.015 4.325 4.340 -0.000 0.000 0.290 69 Q C 0.128 176.114 176.000 -0.022 0.000 1.049 69 Q CA -0.255 55.534 55.803 -0.023 0.000 0.923 69 Q CB 1.369 30.095 28.738 -0.019 0.000 1.183 69 Q HN 0.457 nan 8.270 nan 0.000 0.383 70 V N 4.781 124.676 119.914 -0.031 0.000 2.872 70 V HA -0.132 3.988 4.120 -0.000 0.000 0.302 70 V C 0.116 176.201 176.094 -0.015 0.000 1.166 70 V CA 0.886 63.170 62.300 -0.026 0.000 1.298 70 V CB 0.376 32.174 31.823 -0.042 0.000 0.894 70 V HN 0.828 nan 8.190 nan 0.000 0.509 71 K N 5.746 126.141 120.400 -0.008 0.000 2.322 71 K HA 0.261 4.581 4.320 -0.000 0.000 0.283 71 K C 0.125 176.723 176.600 -0.003 0.000 1.042 71 K CA -0.402 55.883 56.287 -0.004 0.000 0.958 71 K CB 0.474 32.973 32.500 -0.003 0.000 0.984 71 K HN 0.785 nan 8.250 nan 0.000 0.473 72 K N 3.070 123.469 120.400 -0.001 0.000 2.258 72 K HA -0.005 4.315 4.320 -0.000 0.000 0.264 72 K C 1.201 177.800 176.600 -0.002 0.000 1.007 72 K CA -0.508 55.779 56.287 0.001 0.000 0.941 72 K CB 0.638 33.140 32.500 0.004 0.000 0.966 72 K HN 0.410 nan 8.250 nan 0.000 0.480 73 L N 3.184 124.404 121.223 -0.005 0.000 2.013 73 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 73 L C 1.868 178.731 176.870 -0.012 0.000 1.073 73 L CA 2.008 56.837 54.840 -0.018 0.000 0.753 73 L CB -0.633 41.413 42.059 -0.023 0.000 0.890 73 L HN 0.842 nan 8.230 nan 0.000 0.432 74 D N -1.381 119.020 120.400 0.002 0.000 2.104 74 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 74 D C 1.957 178.267 176.300 0.017 0.000 0.994 74 D CA 1.861 55.869 54.000 0.014 0.000 0.830 74 D CB -0.716 40.095 40.800 0.019 0.000 0.959 74 D HN 0.338 nan 8.370 nan 0.000 0.452 75 V N 1.313 121.234 119.914 0.012 0.000 2.295 75 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 75 V C 2.700 178.801 176.094 0.012 0.000 1.049 75 V CA 1.283 63.592 62.300 0.015 0.000 1.024 75 V CB -0.848 30.980 31.823 0.009 0.000 0.648 75 V HN 0.116 nan 8.190 nan 0.000 0.447 76 L N 0.747 121.971 121.223 0.001 0.000 1.971 76 L HA -0.206 4.134 4.340 -0.000 0.000 0.215 76 L C 2.546 179.408 176.870 -0.013 0.000 1.072 76 L CA 2.485 57.320 54.840 -0.009 0.000 0.758 76 L CB -1.100 40.947 42.059 -0.019 0.000 0.889 76 L HN 0.302 nan 8.230 nan 0.000 0.433 77 S N -0.204 115.486 115.700 -0.017 0.000 2.374 77 S HA -0.259 4.211 4.470 -0.000 0.000 0.227 77 S C 1.818 176.417 174.600 -0.001 0.000 1.037 77 S CA 1.653 59.841 58.200 -0.019 0.000 1.024 77 S CB -0.715 62.478 63.200 -0.011 0.000 0.861 77 S HN 0.654 nan 8.310 nan 0.000 0.456 78 N N 1.419 120.145 118.700 0.042 0.000 2.058 78 N HA -0.128 4.612 4.740 -0.000 0.000 0.191 78 N C 1.206 176.746 175.510 0.050 0.000 1.037 78 N CA 1.658 54.767 53.050 0.099 0.000 0.848 78 N CB -0.375 38.184 38.487 0.120 0.000 1.021 78 N HN 0.195 nan 8.380 nan 0.000 0.422 79 D N 0.079 120.496 120.400 0.029 0.000 2.123 79 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 79 D C 2.060 178.350 176.300 -0.017 0.000 0.992 79 D CA 0.701 54.710 54.000 0.014 0.000 0.833 79 D CB -0.332 40.474 40.800 0.009 0.000 0.954 79 D HN 0.327 nan 8.370 nan 0.000 0.455 80 L N 0.258 121.459 121.223 -0.037 0.000 1.994 80 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 80 L C 2.624 179.430 176.870 -0.106 0.000 1.071 80 L CA 0.779 55.583 54.840 -0.060 0.000 0.745 80 L CB -0.461 41.562 42.059 -0.060 0.000 0.892 80 L HN -0.056 nan 8.230 nan 0.000 0.431 81 V N -0.012 119.799 119.914 -0.171 0.000 2.295 81 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 81 V C 2.307 178.222 176.094 -0.298 0.000 1.049 81 V CA 1.880 63.971 62.300 -0.348 0.000 1.024 81 V CB -0.335 31.072 31.823 -0.694 0.000 0.648 81 V HN 0.312 nan 8.190 nan 0.000 0.447 82 I N 0.190 120.678 120.570 -0.137 0.000 2.179 82 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 82 I C 2.459 178.578 176.117 0.003 0.000 1.088 82 I CA 1.626 62.935 61.300 0.016 0.000 1.357 82 I CB -0.462 37.607 38.000 0.115 0.000 1.051 82 I HN 0.418 nan 8.210 nan 0.000 0.409 83 N N 0.413 119.106 118.700 -0.012 0.000 2.080 83 N HA -0.135 4.605 4.740 -0.000 0.000 0.189 83 N C 1.927 177.427 175.510 -0.017 0.000 1.036 83 N CA 1.380 54.429 53.050 -0.003 0.000 0.846 83 N CB -0.241 38.242 38.487 -0.007 0.000 1.015 83 N HN 0.154 nan 8.380 nan 0.000 0.423 84 V N 2.337 122.218 119.914 -0.054 0.000 2.469 84 V HA -0.174 3.946 4.120 -0.000 0.000 0.251 84 V C 2.414 178.473 176.094 -0.059 0.000 1.064 84 V CA 1.177 63.437 62.300 -0.067 0.000 1.066 84 V CB -0.458 31.308 31.823 -0.095 0.000 0.667 84 V HN 0.261 nan 8.190 nan 0.000 0.461 85 L N -0.766 120.419 121.223 -0.062 0.000 2.072 85 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 85 L C 2.597 179.501 176.870 0.056 0.000 1.079 85 L CA 1.504 56.330 54.840 -0.024 0.000 0.752 85 L CB -0.584 41.456 42.059 -0.031 0.000 0.906 85 L HN 0.259 nan 8.230 nan 0.000 0.436 86 K N 0.108 120.553 120.400 0.074 0.000 2.103 86 K HA -0.177 4.142 4.320 -0.000 0.000 0.207 86 K C 2.282 179.013 176.600 0.218 0.000 1.048 86 K CA 1.772 58.140 56.287 0.135 0.000 0.930 86 K CB -0.218 32.349 32.500 0.111 0.000 0.716 86 K HN 0.336 nan 8.250 nan 0.000 0.444 87 S N 0.777 116.543 115.700 0.108 0.000 2.469 87 S HA -0.129 4.341 4.470 -0.000 0.000 0.238 87 S C 1.976 176.518 174.600 -0.097 0.000 0.998 87 S CA 1.532 59.736 58.200 0.007 0.000 0.957 87 S CB -0.310 62.849 63.200 -0.068 0.000 0.764 87 S HN 0.328 nan 8.310 nan 0.000 0.514 88 S N 0.498 116.222 115.700 0.039 0.000 2.423 88 S HA 0.007 4.477 4.470 -0.000 0.000 0.231 88 S C 0.791 175.511 174.600 0.201 0.000 1.014 88 S CA 0.525 58.748 58.200 0.038 0.000 0.965 88 S CB -1.079 62.152 63.200 0.052 0.000 0.785 88 S HN 0.519 nan 8.310 nan 0.000 0.495 89 F N -0.054 119.910 119.950 0.024 0.000 3.034 89 F HA -0.250 4.277 4.527 -0.000 0.000 0.286 89 F C 1.231 177.060 175.800 0.048 0.000 0.804 89 F CA 0.005 58.022 58.000 0.029 0.000 1.161 89 F CB -1.909 37.102 39.000 0.018 0.000 1.317 89 F HN 0.472 nan 8.300 nan 0.000 0.453 90 A N -1.195 121.776 122.820 0.250 0.000 2.469 90 A HA 0.501 4.821 4.320 -0.000 0.000 0.245 90 A C 1.037 178.779 177.584 0.263 0.000 1.221 90 A CA 0.888 53.072 52.037 0.245 0.000 0.946 90 A CB 0.245 19.403 19.000 0.262 0.000 1.049 90 A HN 0.462 nan 8.150 nan 0.000 0.529 91 T N -4.590 110.077 114.554 0.189 0.000 2.887 91 T HA 0.466 4.816 4.350 -0.000 0.000 0.292 91 T C 0.527 175.290 174.700 0.105 0.000 1.087 91 T CA 0.033 62.239 62.100 0.177 0.000 1.009 91 T CB 1.451 70.425 68.868 0.176 0.000 1.203 91 T HN 0.673 nan 8.240 nan 0.000 0.518 92 C N -0.210 119.148 119.300 0.096 0.000 3.484 92 C HA 0.656 5.116 4.460 -0.000 0.000 0.543 92 C C -0.097 174.930 174.990 0.063 0.000 1.395 92 C CA -0.320 58.730 59.018 0.055 0.000 2.412 92 C CB -0.466 27.289 27.740 0.024 0.000 3.532 92 C HN 0.664 nan 8.230 nan 0.000 0.584 93 V N 2.707 122.674 119.914 0.088 0.000 2.525 93 V HA 0.536 4.656 4.120 -0.000 0.000 0.299 93 V C -0.858 175.307 176.094 0.118 0.000 1.034 93 V CA -0.140 62.209 62.300 0.081 0.000 0.863 93 V CB 1.751 33.604 31.823 0.050 0.000 0.999 93 V HN 0.398 nan 8.190 nan 0.000 0.423 94 L N 5.258 126.551 121.223 0.116 0.000 2.322 94 L HA 0.738 5.078 4.340 -0.000 0.000 0.281 94 L C -0.771 176.115 176.870 0.027 0.000 1.014 94 L CA -0.869 54.066 54.840 0.158 0.000 0.815 94 L CB 2.048 44.265 42.059 0.263 0.000 1.247 94 L HN 0.325 nan 8.230 nan 0.000 0.421 95 V N 1.879 121.746 119.914 -0.078 0.000 2.444 95 V HA 0.477 4.596 4.120 -0.000 0.000 0.294 95 V C -0.182 175.576 176.094 -0.560 0.000 1.022 95 V CA -0.323 61.874 62.300 -0.173 0.000 0.850 95 V CB 1.820 33.619 31.823 -0.040 0.000 0.992 95 V HN 0.821 nan 8.190 nan 0.000 0.426 96 S N 2.594 117.948 115.700 -0.577 0.000 2.526 96 S HA 0.376 4.846 4.470 -0.000 0.000 0.293 96 S C 0.803 175.062 174.600 -0.568 0.000 1.092 96 S CA -0.458 57.194 58.200 -0.913 0.000 0.980 96 S CB 2.005 64.797 63.200 -0.680 0.000 1.048 96 S HN 0.888 nan 8.310 nan 0.000 0.483 97 E N 2.012 121.640 120.200 -0.952 0.000 2.097 97 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 97 E C 0.746 177.177 176.600 -0.282 0.000 1.000 97 E CA 1.458 57.417 56.400 -0.735 0.000 0.804 97 E CB -0.033 29.282 29.700 -0.642 0.000 0.740 97 E HN 0.727 nan 8.360 nan 0.000 0.454 98 E N 0.890 120.965 120.200 -0.208 0.000 2.472 98 E HA -0.065 4.285 4.350 -0.000 0.000 0.200 98 E C -0.387 176.171 176.600 -0.069 0.000 1.046 98 E CA 0.731 57.070 56.400 -0.100 0.000 0.871 98 E CB -0.265 29.415 29.700 -0.034 0.000 0.806 98 E HN 0.352 nan 8.360 nan 0.000 0.533 99 D N -0.015 120.353 120.400 -0.055 0.000 2.278 99 D HA 0.123 4.763 4.640 -0.000 0.000 0.245 99 D C 0.714 177.072 176.300 0.097 0.000 1.052 99 D CA -0.401 53.606 54.000 0.012 0.000 0.834 99 D CB 1.926 42.737 40.800 0.019 0.000 1.194 99 D HN -0.247 nan 8.370 nan 0.000 0.481 100 K N 1.289 121.732 120.400 0.071 0.000 2.283 100 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 100 K C -0.335 176.405 176.600 0.233 0.000 1.048 100 K CA 0.912 57.279 56.287 0.135 0.000 0.948 100 K CB 0.122 32.653 32.500 0.052 0.000 0.742 100 K HN 0.390 nan 8.250 nan 0.000 0.458 101 N N -1.109 117.673 118.700 0.136 0.000 2.321 101 N HA 0.323 5.063 4.740 -0.000 0.000 0.290 101 N C -1.676 173.857 175.510 0.038 0.000 1.212 101 N CA -0.634 52.459 53.050 0.073 0.000 0.767 101 N CB 1.847 40.359 38.487 0.043 0.000 1.494 101 N HN 0.056 nan 8.380 nan 0.000 0.479 102 A N 0.890 123.710 122.820 0.000 0.000 2.477 102 A HA 0.303 4.623 4.320 -0.000 0.000 0.246 102 A C -0.142 177.450 177.584 0.014 0.000 1.078 102 A CA 0.001 52.032 52.037 -0.010 0.000 0.770 102 A CB -0.416 18.569 19.000 -0.024 0.000 1.011 102 A HN 0.650 nan 8.150 nan 0.000 0.494 103 I N 3.604 124.190 120.570 0.027 0.000 2.337 103 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 103 I C -0.286 175.859 176.117 0.046 0.000 1.046 103 I CA -0.147 61.180 61.300 0.045 0.000 1.324 103 I CB 0.641 38.685 38.000 0.073 0.000 1.409 103 I HN 0.392 nan 8.210 nan 0.000 0.494 104 I N 7.770 128.360 120.570 0.033 0.000 2.312 104 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 104 I C 0.329 176.464 176.117 0.029 0.000 1.031 104 I CA -0.481 60.836 61.300 0.027 0.000 1.293 104 I CB 0.870 38.879 38.000 0.013 0.000 1.403 104 I HN 0.133 nan 8.210 nan 0.000 0.484 105 V N 7.103 127.037 119.914 0.035 0.000 2.529 105 V HA -0.050 4.070 4.120 -0.000 0.000 0.292 105 V C 0.742 176.837 176.094 0.001 0.000 1.028 105 V CA -0.408 61.910 62.300 0.029 0.000 1.074 105 V CB -0.087 31.759 31.823 0.038 0.000 0.958 105 V HN 0.687 nan 8.190 nan 0.000 0.481 106 E N 8.519 128.717 120.200 -0.003 0.000 2.534 106 E HA -0.034 4.316 4.350 -0.000 0.000 0.264 106 E C -1.284 175.284 176.600 -0.052 0.000 0.981 106 E CA -0.570 55.817 56.400 -0.021 0.000 0.948 106 E CB 0.007 29.697 29.700 -0.016 0.000 0.934 106 E HN 0.458 nan 8.360 nan 0.000 0.459 107 P HA -0.250 nan 4.420 nan 0.000 0.216 107 P C 0.259 177.486 177.300 -0.120 0.000 1.153 107 P CA 1.596 64.652 63.100 -0.073 0.000 0.858 107 P CB 0.085 31.754 31.700 -0.053 0.000 0.789 108 E N 0.153 120.280 120.200 -0.122 0.000 2.405 108 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 108 E C 0.924 177.316 176.600 -0.346 0.000 1.149 108 E CA 0.532 56.827 56.400 -0.174 0.000 0.933 108 E CB -0.490 29.148 29.700 -0.103 0.000 1.028 108 E HN 0.324 nan 8.360 nan 0.000 0.487 109 K N 0.187 120.352 120.400 -0.392 0.000 2.614 109 K HA 0.169 4.489 4.320 -0.000 0.000 0.192 109 K C -0.272 176.100 176.600 -0.380 0.000 1.398 109 K CA -0.440 55.444 56.287 -0.673 0.000 1.074 109 K CB 0.804 33.137 32.500 -0.279 0.000 1.182 109 K HN -0.052 nan 8.250 nan 0.000 0.604 110 R N 1.313 121.671 120.500 -0.236 0.000 2.442 110 R HA 0.222 4.562 4.340 -0.000 0.000 0.291 110 R C 0.515 176.772 176.300 -0.072 0.000 1.069 110 R CA 0.117 56.153 56.100 -0.107 0.000 1.022 110 R CB 0.871 31.125 30.300 -0.077 0.000 0.976 110 R HN 0.124 nan 8.270 nan 0.000 0.443 111 G N 0.749 109.550 108.800 0.000 0.000 2.932 111 G HA2 0.233 4.192 3.960 -0.000 0.000 0.283 111 G HA3 0.233 4.192 3.960 -0.000 0.000 0.283 111 G C -0.093 174.793 174.900 -0.023 0.000 1.336 111 G CA -0.709 44.406 45.100 0.025 0.000 1.056 111 G HN 0.642 nan 8.290 nan 0.000 0.522 112 K N -1.315 119.014 120.400 -0.119 0.000 2.387 112 K HA 0.276 4.596 4.320 -0.000 0.000 0.198 112 K C -0.819 175.619 176.600 -0.270 0.000 1.022 112 K CA -0.118 56.033 56.287 -0.227 0.000 1.128 112 K CB 0.083 32.381 32.500 -0.336 0.000 0.853 112 K HN 0.304 nan 8.250 nan 0.000 0.523 113 Y N 0.508 120.843 120.300 0.057 0.000 2.457 113 Y HA 0.417 4.967 4.550 -0.000 0.000 0.333 113 Y C -0.082 175.876 175.900 0.096 0.000 1.119 113 Y CA -1.361 56.785 58.100 0.077 0.000 1.143 113 Y CB 1.872 40.373 38.460 0.070 0.000 1.230 113 Y HN -0.294 nan 8.280 nan 0.000 0.469 114 V N 3.317 123.433 119.914 0.337 0.000 2.448 114 V HA 0.572 4.692 4.120 -0.000 0.000 0.295 114 V C -0.843 175.432 176.094 0.302 0.000 1.025 114 V CA -0.858 61.597 62.300 0.259 0.000 0.859 114 V CB 1.611 33.560 31.823 0.210 0.000 0.988 114 V HN 0.504 nan 8.190 nan 0.000 0.431 115 V N 3.381 123.456 119.914 0.268 0.000 2.588 115 V HA 0.453 4.573 4.120 -0.000 0.000 0.304 115 V C -0.396 175.886 176.094 0.312 0.000 1.042 115 V CA -0.501 61.976 62.300 0.295 0.000 0.877 115 V CB 1.943 33.937 31.823 0.284 0.000 0.996 115 V HN 0.958 nan 8.190 nan 0.000 0.425 116 C N 5.973 125.460 119.300 0.312 0.000 2.322 116 C HA 0.879 5.339 4.460 -0.000 0.000 0.324 116 C C -0.241 174.938 174.990 0.315 0.000 1.284 116 C CA -0.804 58.354 59.018 0.233 0.000 1.606 116 C CB -0.346 27.558 27.740 0.275 0.000 2.251 116 C HN 0.848 nan 8.230 nan 0.000 0.502 117 F N 0.456 120.521 119.950 0.192 0.000 2.662 117 F HA 0.731 5.258 4.527 -0.000 0.000 0.312 117 F C -1.023 174.773 175.800 -0.007 0.000 1.113 117 F CA -0.957 57.138 58.000 0.158 0.000 0.951 117 F CB 1.243 40.332 39.000 0.148 0.000 1.344 117 F HN 0.306 nan 8.300 nan 0.000 0.462 118 D N 2.854 123.446 120.400 0.320 0.000 2.420 118 D HA 0.362 5.002 4.640 -0.000 0.000 0.255 118 D C -1.803 174.677 176.300 0.300 0.000 1.185 118 D CA -2.634 51.447 54.000 0.135 0.000 0.904 118 D CB 1.772 42.670 40.800 0.163 0.000 1.102 118 D HN 0.257 nan 8.370 nan 0.000 0.534 119 P HA -0.134 nan 4.420 nan 0.000 0.216 119 P C 0.148 177.560 177.300 0.188 0.000 1.154 119 P CA 0.803 64.052 63.100 0.248 0.000 0.865 119 P CB 0.916 32.746 31.700 0.217 0.000 0.789 120 L N -0.624 120.692 121.223 0.155 0.000 2.580 120 L HA 0.334 4.674 4.340 -0.000 0.000 0.266 120 L C -0.875 176.066 176.870 0.119 0.000 0.955 120 L CA -0.730 54.199 54.840 0.149 0.000 0.886 120 L CB 2.465 44.580 42.059 0.094 0.000 1.263 120 L HN -0.144 nan 8.230 nan 0.000 0.406 121 D N 1.913 122.389 120.400 0.126 0.000 2.217 121 D HA 0.641 5.281 4.640 -0.000 0.000 0.248 121 D C 0.832 177.174 176.300 0.070 0.000 1.008 121 D CA 0.925 54.978 54.000 0.088 0.000 0.914 121 D CB 1.910 42.753 40.800 0.071 0.000 1.182 121 D HN 0.716 nan 8.370 nan 0.000 0.451 122 G N 1.645 110.479 108.800 0.056 0.000 2.142 122 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.225 122 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.225 122 G C 1.048 175.981 174.900 0.055 0.000 1.015 122 G CA 0.833 45.961 45.100 0.048 0.000 0.716 122 G HN 0.937 nan 8.290 nan 0.000 0.508 123 S N -0.045 115.691 115.700 0.059 0.000 2.441 123 S HA -0.188 4.282 4.470 -0.000 0.000 0.242 123 S C 2.535 177.166 174.600 0.053 0.000 1.018 123 S CA 2.207 60.439 58.200 0.053 0.000 0.988 123 S CB -0.493 62.736 63.200 0.049 0.000 0.778 123 S HN 1.956 nan 8.310 nan 0.000 0.498 124 S N 1.570 117.307 115.700 0.062 0.000 2.489 124 S HA 0.101 4.571 4.470 -0.000 0.000 0.228 124 S C 1.464 176.096 174.600 0.053 0.000 0.995 124 S CA 0.424 58.662 58.200 0.064 0.000 0.934 124 S CB -0.476 62.775 63.200 0.086 0.000 0.771 124 S HN 0.550 nan 8.310 nan 0.000 0.522 125 N N 0.998 119.726 118.700 0.047 0.000 2.336 125 N HA 0.338 5.078 4.740 -0.000 0.000 0.189 125 N C 1.243 176.776 175.510 0.038 0.000 1.113 125 N CA 0.128 53.201 53.050 0.039 0.000 0.858 125 N CB -0.123 38.382 38.487 0.029 0.000 0.970 125 N HN 0.473 nan 8.380 nan 0.000 0.471 126 I N 1.045 121.639 120.570 0.039 0.000 2.076 126 I HA -0.268 3.902 4.170 -0.000 0.000 0.237 126 I C 1.283 177.418 176.117 0.031 0.000 1.059 126 I CA 1.387 62.708 61.300 0.035 0.000 1.317 126 I CB -0.144 37.876 38.000 0.032 0.000 1.037 126 I HN -0.074 nan 8.210 nan 0.000 0.398 127 D N 0.202 120.622 120.400 0.032 0.000 2.309 127 D HA -0.138 4.502 4.640 -0.000 0.000 0.212 127 D C 1.760 178.077 176.300 0.029 0.000 0.968 127 D CA 1.024 55.042 54.000 0.031 0.000 0.882 127 D CB -0.281 40.538 40.800 0.032 0.000 0.918 127 D HN 0.540 nan 8.370 nan 0.000 0.503 128 C N -1.224 118.094 119.300 0.030 0.000 2.974 128 C HA 0.456 4.916 4.460 -0.000 0.000 0.282 128 C C 1.185 176.190 174.990 0.025 0.000 1.292 128 C CA -0.663 58.371 59.018 0.027 0.000 1.710 128 C CB -1.229 26.529 27.740 0.029 0.000 2.036 128 C HN 0.324 nan 8.230 nan 0.000 0.629 129 L N -0.585 120.654 121.223 0.026 0.000 4.040 129 L HA -0.144 4.196 4.340 -0.000 0.000 0.410 129 L C 0.247 177.134 176.870 0.029 0.000 1.187 129 L CA -0.079 54.777 54.840 0.026 0.000 0.956 129 L CB -2.246 39.825 42.059 0.020 0.000 2.022 129 L HN 0.416 nan 8.230 nan 0.000 0.897 130 V N -0.037 119.895 119.914 0.030 0.000 2.785 130 V HA 0.274 4.394 4.120 -0.000 0.000 0.300 130 V C 1.229 177.345 176.094 0.036 0.000 1.062 130 V CA -0.001 62.316 62.300 0.028 0.000 1.029 130 V CB 1.925 33.761 31.823 0.021 0.000 1.024 130 V HN 0.333 nan 8.190 nan 0.000 0.477 131 S N 4.585 120.305 115.700 0.032 0.000 2.599 131 S HA 0.158 4.627 4.470 -0.000 0.000 0.303 131 S C -0.103 174.527 174.600 0.050 0.000 1.267 131 S CA 0.308 58.533 58.200 0.041 0.000 1.055 131 S CB -0.400 62.806 63.200 0.010 0.000 0.790 131 S HN 0.560 nan 8.310 nan 0.000 0.500 132 I N -0.972 119.664 120.570 0.110 0.000 3.343 132 I HA 1.050 5.220 4.170 -0.000 0.000 0.315 132 I C 0.213 176.459 176.117 0.216 0.000 1.153 132 I CA -1.296 60.086 61.300 0.136 0.000 0.952 132 I CB 2.054 40.143 38.000 0.147 0.000 1.287 132 I HN 0.665 nan 8.210 nan 0.000 0.472 133 G N 0.108 109.043 108.800 0.225 0.000 2.550 133 G HA2 0.578 4.538 3.960 -0.000 0.000 0.293 133 G HA3 0.578 4.538 3.960 -0.000 0.000 0.293 133 G C -1.767 173.286 174.900 0.256 0.000 1.402 133 G CA -0.501 44.680 45.100 0.136 0.000 0.784 133 G HN 0.651 nan 8.290 nan 0.000 0.482 134 T N 0.825 115.504 114.554 0.208 0.000 2.807 134 T HA 0.625 4.975 4.350 -0.000 0.000 0.279 134 T C -0.217 174.651 174.700 0.281 0.000 0.993 134 T CA -0.143 62.128 62.100 0.284 0.000 0.970 134 T CB 1.084 70.155 68.868 0.338 0.000 0.950 134 T HN 0.410 nan 8.240 nan 0.000 0.441 135 I N 4.413 125.148 120.570 0.276 0.000 2.441 135 I HA 0.642 4.812 4.170 -0.000 0.000 0.295 135 I C -0.828 175.478 176.117 0.314 0.000 0.994 135 I CA -1.107 60.324 61.300 0.218 0.000 1.144 135 I CB 1.377 39.459 38.000 0.138 0.000 1.314 135 I HN 0.641 nan 8.210 nan 0.000 0.445 136 F N 2.956 123.004 119.950 0.163 0.000 2.601 136 F HA 0.928 5.455 4.527 -0.000 0.000 0.309 136 F C -0.388 175.451 175.800 0.065 0.000 1.089 136 F CA -0.887 57.203 58.000 0.150 0.000 0.940 136 F CB 1.685 40.736 39.000 0.086 0.000 1.273 136 F HN 0.405 nan 8.300 nan 0.000 0.450 137 G N 2.826 111.725 108.800 0.165 0.000 2.662 137 G HA2 0.684 4.643 3.960 -0.000 0.000 0.302 137 G HA3 0.684 4.643 3.960 -0.000 0.000 0.302 137 G C -1.905 172.989 174.900 -0.010 0.000 1.389 137 G CA -0.931 44.133 45.100 -0.059 0.000 0.998 137 G HN 0.795 nan 8.290 nan 0.000 0.502 138 I N 1.250 121.696 120.570 -0.206 0.000 2.433 138 I HA 0.472 4.642 4.170 -0.000 0.000 0.292 138 I C -1.020 174.902 176.117 -0.325 0.000 1.001 138 I CA -0.828 60.382 61.300 -0.150 0.000 1.119 138 I CB 1.924 39.839 38.000 -0.142 0.000 1.289 138 I HN 0.401 nan 8.210 nan 0.000 0.438 139 Y N 3.788 124.139 120.300 0.086 0.000 2.570 139 Y HA 0.577 5.127 4.550 -0.000 0.000 0.345 139 Y C -0.057 176.007 175.900 0.275 0.000 1.014 139 Y CA -0.877 57.296 58.100 0.122 0.000 1.063 139 Y CB 1.815 40.319 38.460 0.074 0.000 1.272 139 Y HN 0.427 nan 8.280 nan 0.000 0.477 140 R N 2.019 122.764 120.500 0.408 0.000 2.346 140 R HA 0.322 4.662 4.340 -0.000 0.000 0.311 140 R C -0.650 175.727 176.300 0.128 0.000 0.983 140 R CA -0.873 55.376 56.100 0.247 0.000 0.880 140 R CB 0.766 31.173 30.300 0.177 0.000 1.100 140 R HN 0.668 nan 8.270 nan 0.000 0.453 141 K N 3.669 124.090 120.400 0.035 0.000 2.405 141 K HA -0.113 4.207 4.320 -0.000 0.000 0.276 141 K C 0.746 177.349 176.600 0.005 0.000 1.099 141 K CA 0.041 56.336 56.287 0.014 0.000 1.120 141 K CB 0.393 32.880 32.500 -0.021 0.000 0.877 141 K HN 0.708 nan 8.250 nan 0.000 0.472 142 N N 2.087 120.793 118.700 0.009 0.000 2.039 142 N HA -0.176 4.564 4.740 -0.000 0.000 0.193 142 N C 0.470 175.975 175.510 -0.008 0.000 1.044 142 N CA 1.519 54.571 53.050 0.003 0.000 0.847 142 N CB -0.888 37.593 38.487 -0.010 0.000 1.030 142 N HN 0.513 nan 8.380 nan 0.000 0.422 143 S N -0.608 115.083 115.700 -0.015 0.000 2.562 143 S HA 0.306 4.776 4.470 -0.000 0.000 0.256 143 S C 0.975 175.564 174.600 -0.018 0.000 1.248 143 S CA 0.395 58.585 58.200 -0.017 0.000 0.988 143 S CB 0.008 63.196 63.200 -0.019 0.000 1.035 143 S HN 0.671 nan 8.310 nan 0.000 0.548 144 T N -2.678 111.865 114.554 -0.018 0.000 3.475 144 T HA 0.277 4.627 4.350 -0.000 0.000 0.310 144 T C -0.909 173.780 174.700 -0.019 0.000 0.963 144 T CA -0.480 61.608 62.100 -0.020 0.000 0.985 144 T CB -0.545 68.313 68.868 -0.018 0.000 1.198 144 T HN 0.703 nan 8.240 nan 0.000 0.508 145 D N -0.172 120.216 120.400 -0.019 0.000 2.423 145 D HA 0.335 4.975 4.640 -0.000 0.000 0.235 145 D C -0.471 175.819 176.300 -0.018 0.000 1.011 145 D CA -0.729 53.261 54.000 -0.017 0.000 0.963 145 D CB 0.886 41.676 40.800 -0.016 0.000 1.349 145 D HN -0.125 nan 8.370 nan 0.000 0.508 146 E N 0.727 120.917 120.200 -0.017 0.000 3.311 146 E HA -0.030 4.320 4.350 -0.000 0.000 0.264 146 E C -2.023 174.568 176.600 -0.015 0.000 0.875 146 E CA -0.269 56.121 56.400 -0.016 0.000 0.969 146 E CB -0.601 29.091 29.700 -0.014 0.000 0.910 146 E HN 0.229 nan 8.360 nan 0.000 0.548 147 P HA -0.098 nan 4.420 nan 0.000 0.257 147 P C -0.663 176.632 177.300 -0.009 0.000 1.162 147 P CA 0.698 63.792 63.100 -0.009 0.000 0.762 147 P CB 0.467 32.165 31.700 -0.004 0.000 0.753 148 S N 0.683 116.376 115.700 -0.013 0.000 2.588 148 S HA 0.305 4.775 4.470 -0.000 0.000 0.275 148 S C 0.980 175.565 174.600 -0.024 0.000 1.130 148 S CA -0.865 57.325 58.200 -0.016 0.000 0.855 148 S CB 1.699 64.888 63.200 -0.019 0.000 1.116 148 S HN 0.399 nan 8.310 nan 0.000 0.472 149 E N 1.247 121.431 120.200 -0.027 0.000 2.136 149 E HA -0.269 4.081 4.350 -0.000 0.000 0.202 149 E C 1.476 178.042 176.600 -0.057 0.000 1.019 149 E CA 1.919 58.294 56.400 -0.041 0.000 0.819 149 E CB -0.250 29.425 29.700 -0.042 0.000 0.739 149 E HN 0.672 nan 8.360 nan 0.000 0.458 150 K N 0.266 120.635 120.400 -0.052 0.000 2.144 150 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 150 K C 1.798 178.350 176.600 -0.079 0.000 1.047 150 K CA 1.679 57.930 56.287 -0.061 0.000 0.927 150 K CB -0.163 32.309 32.500 -0.046 0.000 0.716 150 K HN 0.289 nan 8.250 nan 0.000 0.454 151 D N 0.201 120.562 120.400 -0.066 0.000 2.221 151 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 151 D C 1.480 177.703 176.300 -0.128 0.000 0.982 151 D CA 1.122 55.078 54.000 -0.073 0.000 0.857 151 D CB 0.084 40.864 40.800 -0.033 0.000 0.934 151 D HN 0.279 nan 8.370 nan 0.000 0.475 152 A N 0.131 122.875 122.820 -0.127 0.000 2.275 152 A HA 0.127 4.447 4.320 -0.000 0.000 0.212 152 A C 1.337 178.765 177.584 -0.259 0.000 1.201 152 A CA -0.148 51.781 52.037 -0.181 0.000 0.843 152 A CB -0.036 18.914 19.000 -0.085 0.000 0.873 152 A HN 0.120 nan 8.150 nan 0.000 0.492 153 L N 1.260 122.358 121.223 -0.209 0.000 2.536 153 L HA 0.220 4.560 4.340 -0.000 0.000 0.242 153 L C -0.194 176.546 176.870 -0.216 0.000 1.280 153 L CA 0.034 54.762 54.840 -0.186 0.000 1.221 153 L CB -0.234 41.753 42.059 -0.121 0.000 1.449 153 L HN 0.413 nan 8.230 nan 0.000 0.405 154 Q N 1.962 121.551 119.800 -0.351 0.000 2.394 154 Q HA 0.468 4.808 4.340 -0.000 0.000 0.273 154 Q C -2.367 173.512 176.000 -0.201 0.000 1.089 154 Q CA -1.991 53.621 55.803 -0.318 0.000 0.812 154 Q CB 2.896 31.332 28.738 -0.503 0.000 1.353 154 Q HN 0.093 nan 8.270 nan 0.000 0.438 155 P HA -0.039 nan 4.420 nan 0.000 0.269 155 P C 0.335 177.753 177.300 0.197 0.000 1.209 155 P CA 0.193 63.323 63.100 0.050 0.000 0.776 155 P CB 0.723 32.450 31.700 0.044 0.000 0.876 156 G N 2.258 111.182 108.800 0.207 0.000 2.501 156 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 156 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 156 G C 1.601 176.622 174.900 0.202 0.000 1.114 156 G CA 0.260 45.507 45.100 0.245 0.000 0.757 156 G HN 0.401 nan 8.290 nan 0.000 0.559 157 R N 0.880 121.489 120.500 0.182 0.000 2.193 157 R HA 0.032 4.372 4.340 -0.000 0.000 0.229 157 R C 1.915 178.323 176.300 0.180 0.000 1.110 157 R CA 1.172 57.372 56.100 0.167 0.000 0.988 157 R CB -0.658 29.710 30.300 0.114 0.000 0.871 157 R HN 0.501 nan 8.270 nan 0.000 0.458 158 N N -0.606 118.236 118.700 0.237 0.000 2.461 158 N HA 0.029 4.768 4.740 -0.000 0.000 0.188 158 N C -0.421 175.177 175.510 0.148 0.000 1.134 158 N CA -0.301 52.905 53.050 0.260 0.000 0.878 158 N CB 0.154 38.846 38.487 0.342 0.000 0.972 158 N HN 0.104 nan 8.380 nan 0.000 0.456 159 L N 1.358 122.501 121.223 -0.133 0.000 2.514 159 L HA -0.031 4.309 4.340 -0.000 0.000 0.280 159 L C 1.580 178.244 176.870 -0.344 0.000 1.223 159 L CA -0.250 54.210 54.840 -0.633 0.000 0.864 159 L CB 0.866 42.303 42.059 -1.036 0.000 1.118 159 L HN 0.044 nan 8.230 nan 0.000 0.494 160 V N -0.421 119.302 119.914 -0.319 0.000 3.523 160 V HA 0.538 4.658 4.120 -0.000 0.000 0.255 160 V C 0.537 176.559 176.094 -0.121 0.000 1.226 160 V CA 0.559 62.800 62.300 -0.098 0.000 1.092 160 V CB 0.119 31.948 31.823 0.009 0.000 0.817 160 V HN 0.736 nan 8.190 nan 0.000 0.458 161 A N -0.420 122.218 122.820 -0.303 0.000 2.566 161 A HA 0.958 5.278 4.320 -0.000 0.000 0.297 161 A C -0.750 176.654 177.584 -0.300 0.000 1.059 161 A CA 0.124 52.056 52.037 -0.176 0.000 0.691 161 A CB 1.432 20.401 19.000 -0.051 0.000 1.282 161 A HN 1.679 nan 8.150 nan 0.000 0.401 162 A N 0.327 123.022 122.820 -0.209 0.000 2.612 162 A HA 1.046 5.366 4.320 -0.000 0.000 0.293 162 A C -0.040 177.257 177.584 -0.479 0.000 1.075 162 A CA 0.155 51.966 52.037 -0.376 0.000 0.680 162 A CB 1.139 19.881 19.000 -0.431 0.000 1.279 162 A HN 2.789 nan 8.150 nan 0.000 0.411 163 G N -0.905 107.212 108.800 -1.138 0.000 2.336 163 G HA2 0.677 4.637 3.960 -0.000 0.000 0.286 163 G HA3 0.677 4.637 3.960 -0.000 0.000 0.286 163 G C -1.471 172.825 174.900 -1.008 0.000 1.269 163 G CA 0.467 44.994 45.100 -0.954 0.000 0.873 163 G HN 2.300 nan 8.290 nan 0.000 0.494 164 Y N -2.643 117.432 120.300 -0.374 0.000 2.656 164 Y HA 0.831 5.381 4.550 -0.000 0.000 0.334 164 Y C -0.420 175.487 175.900 0.012 0.000 1.179 164 Y CA -1.355 56.693 58.100 -0.086 0.000 1.050 164 Y CB 1.253 39.631 38.460 -0.137 0.000 1.308 164 Y HN 1.471 nan 8.280 nan 0.000 0.456 165 A N 2.481 125.385 122.820 0.140 0.000 2.285 165 A HA 0.635 4.954 4.320 -0.000 0.000 0.310 165 A C -1.788 175.540 177.584 -0.427 0.000 1.266 165 A CA -0.626 51.315 52.037 -0.160 0.000 0.832 165 A CB 0.702 19.593 19.000 -0.182 0.000 1.163 165 A HN 0.851 nan 8.150 nan 0.000 0.499 166 L N 3.704 124.745 121.223 -0.303 0.000 2.261 166 L HA 0.517 4.857 4.340 -0.000 0.000 0.289 166 L C -1.297 175.326 176.870 -0.411 0.000 1.059 166 L CA -0.277 54.362 54.840 -0.334 0.000 0.816 166 L CB -0.179 41.752 42.059 -0.214 0.000 1.191 166 L HN 0.551 nan 8.230 nan 0.000 0.431 167 Y N 5.503 125.821 120.300 0.029 0.000 2.724 167 Y HA 0.556 5.106 4.550 -0.000 0.000 0.332 167 Y C 1.094 176.996 175.900 0.004 0.000 1.276 167 Y CA -0.063 58.050 58.100 0.023 0.000 1.597 167 Y CB -0.101 38.377 38.460 0.029 0.000 1.584 167 Y HN 0.726 nan 8.280 nan 0.000 0.478 168 G N 0.359 109.191 108.800 0.054 0.000 3.075 168 G HA2 0.156 4.116 3.960 -0.000 0.000 0.156 168 G HA3 0.156 4.116 3.960 -0.000 0.000 0.156 168 G C 1.087 176.013 174.900 0.044 0.000 1.403 168 G CA 0.019 45.139 45.100 0.034 0.000 1.033 168 G HN 0.404 nan 8.290 nan 0.000 0.589 169 S N -0.167 115.550 115.700 0.029 0.000 2.359 169 S HA 0.224 4.694 4.470 -0.000 0.000 0.224 169 S C 1.179 175.797 174.600 0.031 0.000 1.035 169 S CA 1.250 59.468 58.200 0.031 0.000 1.018 169 S CB -0.439 62.779 63.200 0.029 0.000 0.876 169 S HN 1.129 nan 8.310 nan 0.000 0.448 170 A N 0.582 123.417 122.820 0.025 0.000 2.346 170 A HA 0.718 5.038 4.320 -0.000 0.000 0.313 170 A C -0.317 177.285 177.584 0.030 0.000 1.140 170 A CA -0.659 51.394 52.037 0.027 0.000 0.826 170 A CB 1.146 20.158 19.000 0.020 0.000 1.332 170 A HN 0.188 nan 8.150 nan 0.000 0.457 171 T N 1.559 116.144 114.554 0.052 0.000 2.767 171 T HA 0.558 4.908 4.350 -0.000 0.000 0.284 171 T C -0.389 174.354 174.700 0.072 0.000 0.973 171 T CA 0.109 62.252 62.100 0.072 0.000 0.996 171 T CB 0.388 69.358 68.868 0.170 0.000 0.927 171 T HN 0.611 nan 8.240 nan 0.000 0.456 172 M N 4.437 124.033 119.600 -0.007 0.000 2.457 172 M HA 0.668 5.148 4.480 -0.000 0.000 0.300 172 M C -1.989 174.280 176.300 -0.051 0.000 1.141 172 M CA -0.997 54.309 55.300 0.011 0.000 0.901 172 M CB 1.935 34.477 32.600 -0.097 0.000 1.687 172 M HN 0.540 nan 8.290 nan 0.000 0.449 173 L N 5.074 126.273 121.223 -0.039 0.000 2.305 173 L HA 0.699 5.039 4.340 -0.000 0.000 0.284 173 L C -1.651 175.117 176.870 -0.170 0.000 1.013 173 L CA -0.699 54.021 54.840 -0.200 0.000 0.819 173 L CB 1.724 43.461 42.059 -0.537 0.000 1.227 173 L HN 0.583 nan 8.230 nan 0.000 0.417 174 V N 5.958 125.638 119.914 -0.390 0.000 2.370 174 V HA 0.416 4.536 4.120 -0.000 0.000 0.283 174 V C -0.468 175.447 176.094 -0.298 0.000 1.023 174 V CA -0.534 61.510 62.300 -0.425 0.000 0.857 174 V CB 1.646 32.958 31.823 -0.851 0.000 0.985 174 V HN 0.529 nan 8.190 nan 0.000 0.443 175 L N 5.358 126.531 121.223 -0.083 0.000 2.356 175 L HA 0.918 5.258 4.340 -0.000 0.000 0.277 175 L C -0.020 176.865 176.870 0.025 0.000 0.996 175 L CA -0.282 54.571 54.840 0.021 0.000 0.822 175 L CB 1.478 43.597 42.059 0.100 0.000 1.256 175 L HN 0.709 nan 8.230 nan 0.000 0.413 176 A N 6.388 129.249 122.820 0.069 0.000 2.342 176 A HA 0.926 5.246 4.320 -0.000 0.000 0.323 176 A C -0.736 177.026 177.584 0.296 0.000 1.125 176 A CA -0.557 51.560 52.037 0.134 0.000 0.785 176 A CB 1.088 20.168 19.000 0.134 0.000 1.221 176 A HN 0.775 nan 8.150 nan 0.000 0.463 177 M N 1.583 121.327 119.600 0.240 0.000 2.664 177 M HA 0.250 4.730 4.480 -0.000 0.000 0.279 177 M C 1.033 177.438 176.300 0.175 0.000 1.275 177 M CA -0.695 54.768 55.300 0.272 0.000 0.829 177 M CB 1.836 34.562 32.600 0.209 0.000 1.727 177 M HN 0.448 nan 8.290 nan 0.000 0.459 178 V N 1.972 121.996 119.914 0.184 0.000 2.363 178 V HA -0.303 3.817 4.120 -0.000 0.000 0.254 178 V C 1.595 177.709 176.094 0.033 0.000 1.074 178 V CA 2.934 65.292 62.300 0.097 0.000 1.069 178 V CB -0.546 31.337 31.823 0.099 0.000 0.659 178 V HN 0.951 nan 8.190 nan 0.000 0.455 179 N N -0.383 118.349 118.700 0.053 0.000 2.322 179 N HA 0.360 5.100 4.740 -0.000 0.000 0.194 179 N C 0.415 175.943 175.510 0.031 0.000 1.126 179 N CA 0.934 54.006 53.050 0.037 0.000 0.845 179 N CB 0.657 39.172 38.487 0.045 0.000 0.976 179 N HN 0.669 nan 8.380 nan 0.000 0.475 180 G N -1.257 107.554 108.800 0.018 0.000 2.362 180 G HA2 0.250 4.210 3.960 -0.000 0.000 0.288 180 G HA3 0.250 4.210 3.960 -0.000 0.000 0.288 180 G C -2.249 172.650 174.900 -0.002 0.000 1.305 180 G CA -0.519 44.580 45.100 -0.002 0.000 0.910 180 G HN 0.052 nan 8.290 nan 0.000 0.518 181 V N 0.637 120.533 119.914 -0.030 0.000 2.540 181 V HA 0.680 4.800 4.120 -0.000 0.000 0.302 181 V C -0.339 175.694 176.094 -0.103 0.000 1.035 181 V CA -0.900 61.367 62.300 -0.054 0.000 0.873 181 V CB 1.790 33.570 31.823 -0.071 0.000 0.992 181 V HN 0.748 nan 8.190 nan 0.000 0.428 182 N N 1.927 120.528 118.700 -0.165 0.000 2.238 182 N HA 0.654 5.394 4.740 -0.000 0.000 0.302 182 N C -1.315 173.923 175.510 -0.454 0.000 1.072 182 N CA -0.453 52.372 53.050 -0.376 0.000 0.792 182 N CB 1.936 40.052 38.487 -0.619 0.000 1.425 182 N HN 0.633 nan 8.380 nan 0.000 0.478 183 C N 1.834 120.812 119.300 -0.536 0.000 2.303 183 C HA 0.554 5.014 4.460 -0.000 0.000 0.326 183 C C -0.933 173.732 174.990 -0.542 0.000 1.285 183 C CA -0.796 57.997 59.018 -0.375 0.000 1.675 183 C CB -1.178 26.459 27.740 -0.171 0.000 2.289 183 C HN 0.596 nan 8.230 nan 0.000 0.512 184 F N 2.992 122.865 119.950 -0.129 0.000 2.477 184 F HA 0.511 5.038 4.527 -0.000 0.000 0.335 184 F C 0.232 176.082 175.800 0.083 0.000 1.130 184 F CA -0.771 57.205 58.000 -0.041 0.000 0.948 184 F CB 1.165 40.119 39.000 -0.077 0.000 1.154 184 F HN 0.421 nan 8.300 nan 0.000 0.439 185 M N 4.293 124.030 119.600 0.229 0.000 2.211 185 M HA 0.388 4.867 4.480 -0.000 0.000 0.356 185 M C -1.071 175.353 176.300 0.207 0.000 1.216 185 M CA -0.679 54.727 55.300 0.177 0.000 1.134 185 M CB 0.748 33.397 32.600 0.082 0.000 1.564 185 M HN 0.533 nan 8.290 nan 0.000 0.463 186 L N 5.587 126.893 121.223 0.140 0.000 2.315 186 L HA 0.321 4.661 4.340 -0.000 0.000 0.283 186 L C -0.776 176.009 176.870 -0.142 0.000 1.089 186 L CA 0.332 55.074 54.840 -0.164 0.000 0.833 186 L CB 0.157 42.063 42.059 -0.255 0.000 1.170 186 L HN 0.640 nan 8.230 nan 0.000 0.442 187 D N 7.578 127.878 120.400 -0.168 0.000 2.380 187 D HA 0.227 4.867 4.640 -0.000 0.000 0.230 187 D C -1.803 174.409 176.300 -0.146 0.000 1.154 187 D CA -1.994 51.942 54.000 -0.107 0.000 0.859 187 D CB 1.617 42.376 40.800 -0.069 0.000 1.045 187 D HN 0.429 nan 8.370 nan 0.000 0.495 188 P HA -0.036 nan 4.420 nan 0.000 0.230 188 P C 0.811 178.061 177.300 -0.083 0.000 1.158 188 P CA 0.328 63.364 63.100 -0.106 0.000 0.769 188 P CB 0.366 32.026 31.700 -0.066 0.000 0.807 189 A N 0.471 123.250 122.820 -0.068 0.000 2.072 189 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 189 A C 1.979 179.529 177.584 -0.057 0.000 1.156 189 A CA 0.834 52.839 52.037 -0.053 0.000 0.701 189 A CB -0.883 18.095 19.000 -0.038 0.000 0.816 189 A HN 0.375 nan 8.150 nan 0.000 0.458 190 I N -6.299 114.228 120.570 -0.072 0.000 4.338 190 I HA 0.473 4.643 4.170 -0.000 0.000 0.329 190 I C 0.997 177.058 176.117 -0.093 0.000 1.378 190 I CA 0.321 61.580 61.300 -0.068 0.000 1.170 190 I CB 0.155 38.124 38.000 -0.052 0.000 1.206 190 I HN 0.265 nan 8.210 nan 0.000 0.432 191 G N 2.088 110.805 108.800 -0.139 0.000 2.246 191 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.273 191 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.273 191 G C -0.304 174.459 174.900 -0.228 0.000 1.055 191 G CA 0.254 45.238 45.100 -0.194 0.000 0.851 191 G HN 0.541 nan 8.290 nan 0.000 0.500 192 E N -1.158 118.902 120.200 -0.233 0.000 2.277 192 E HA 0.669 5.019 4.350 -0.000 0.000 0.266 192 E C -0.599 175.857 176.600 -0.240 0.000 0.901 192 E CA -0.828 55.476 56.400 -0.159 0.000 0.782 192 E CB 1.280 30.954 29.700 -0.044 0.000 1.228 192 E HN 0.091 nan 8.360 nan 0.000 0.424 193 F N 1.764 121.707 119.950 -0.012 0.000 2.427 193 F HA 0.337 4.864 4.527 -0.000 0.000 0.346 193 F C 0.295 176.164 175.800 0.115 0.000 1.120 193 F CA -0.791 57.225 58.000 0.026 0.000 1.033 193 F CB 0.908 39.873 39.000 -0.058 0.000 1.126 193 F HN 0.129 nan 8.300 nan 0.000 0.462 194 I N 4.897 125.654 120.570 0.311 0.000 2.336 194 I HA 0.196 4.366 4.170 -0.000 0.000 0.292 194 I C -0.260 176.003 176.117 0.242 0.000 0.991 194 I CA -1.069 60.378 61.300 0.245 0.000 1.227 194 I CB 1.202 39.272 38.000 0.117 0.000 1.366 194 I HN 0.382 nan 8.210 nan 0.000 0.466 195 L N 8.575 129.917 121.223 0.198 0.000 2.500 195 L HA 0.113 4.453 4.340 -0.000 0.000 0.272 195 L C 0.804 177.578 176.870 -0.159 0.000 1.149 195 L CA 0.568 55.250 54.840 -0.262 0.000 0.897 195 L CB 0.628 42.513 42.059 -0.291 0.000 1.178 195 L HN 0.531 nan 8.230 nan 0.000 0.473 196 V N -0.100 119.696 119.914 -0.197 0.000 3.604 196 V HA 0.492 4.612 4.120 -0.000 0.000 0.277 196 V C 0.009 176.032 176.094 -0.119 0.000 1.399 196 V CA 0.129 62.367 62.300 -0.103 0.000 1.034 196 V CB 0.308 32.103 31.823 -0.046 0.000 0.824 196 V HN 0.767 nan 8.190 nan 0.000 0.439 197 D N 1.217 121.499 120.400 -0.196 0.000 2.616 197 D HA 0.412 5.052 4.640 -0.000 0.000 0.238 197 D C -0.574 175.598 176.300 -0.213 0.000 1.354 197 D CA -0.272 53.635 54.000 -0.155 0.000 0.970 197 D CB 1.921 42.651 40.800 -0.115 0.000 1.369 197 D HN 0.425 nan 8.370 nan 0.000 0.585 198 R N 2.322 122.732 120.500 -0.149 0.000 2.540 198 R HA 0.453 4.793 4.340 -0.000 0.000 0.287 198 R C -0.191 176.061 176.300 -0.081 0.000 0.980 198 R CA -0.812 55.210 56.100 -0.130 0.000 0.966 198 R CB 0.907 31.165 30.300 -0.070 0.000 1.106 198 R HN 0.285 nan 8.270 nan 0.000 0.480 199 D N 0.865 121.229 120.400 -0.061 0.000 2.735 199 D HA -0.133 4.507 4.640 -0.000 0.000 0.235 199 D C -0.495 175.776 176.300 -0.048 0.000 1.175 199 D CA 0.674 54.652 54.000 -0.036 0.000 0.683 199 D CB -0.553 40.239 40.800 -0.014 0.000 1.008 199 D HN 0.218 nan 8.370 nan 0.000 0.416 200 V N 1.580 121.453 119.914 -0.068 0.000 2.493 200 V HA -0.070 4.050 4.120 -0.000 0.000 0.292 200 V C 0.862 176.926 176.094 -0.050 0.000 1.016 200 V CA 0.682 62.943 62.300 -0.065 0.000 1.097 200 V CB 0.967 32.741 31.823 -0.082 0.000 0.947 200 V HN 0.051 nan 8.190 nan 0.000 0.479 201 K N 5.067 125.443 120.400 -0.039 0.000 2.292 201 K HA 0.541 4.861 4.320 -0.000 0.000 0.257 201 K C -0.354 176.231 176.600 -0.024 0.000 0.940 201 K CA -0.756 55.513 56.287 -0.030 0.000 0.811 201 K CB 2.810 35.297 32.500 -0.022 0.000 1.120 201 K HN 0.618 nan 8.250 nan 0.000 0.428 202 I N 1.427 121.985 120.570 -0.021 0.000 2.823 202 I HA 0.075 4.245 4.170 -0.000 0.000 0.290 202 I C 0.278 176.397 176.117 0.003 0.000 1.091 202 I CA -0.272 61.022 61.300 -0.010 0.000 1.365 202 I CB 0.728 38.725 38.000 -0.005 0.000 1.427 202 I HN 0.358 nan 8.210 nan 0.000 0.583 203 K N 4.441 124.849 120.400 0.014 0.000 2.258 203 K HA 0.098 4.418 4.320 -0.000 0.000 0.264 203 K C 0.707 177.324 176.600 0.028 0.000 1.007 203 K CA -0.199 56.100 56.287 0.019 0.000 0.941 203 K CB 1.018 33.532 32.500 0.023 0.000 0.966 203 K HN 0.485 nan 8.250 nan 0.000 0.480 204 K N 1.263 121.679 120.400 0.027 0.000 2.025 204 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 204 K C 0.641 177.274 176.600 0.056 0.000 1.049 204 K CA 1.302 57.609 56.287 0.035 0.000 0.933 204 K CB 0.115 32.632 32.500 0.028 0.000 0.714 204 K HN 0.295 nan 8.250 nan 0.000 0.438 205 K N 0.213 120.647 120.400 0.057 0.000 2.371 205 K HA 0.359 4.679 4.320 -0.000 0.000 0.251 205 K C -0.620 176.016 176.600 0.059 0.000 0.934 205 K CA -0.680 55.659 56.287 0.087 0.000 0.798 205 K CB 1.999 34.551 32.500 0.086 0.000 1.204 205 K HN 0.140 nan 8.250 nan 0.000 0.427 206 G N -0.053 108.797 108.800 0.083 0.000 2.971 206 G HA2 0.375 4.335 3.960 -0.000 0.000 0.235 206 G HA3 0.375 4.335 3.960 -0.000 0.000 0.235 206 G C -0.356 174.312 174.900 -0.386 0.000 1.351 206 G CA -0.467 44.611 45.100 -0.035 0.000 1.039 206 G HN 0.616 nan 8.290 nan 0.000 0.563 207 S N -1.441 113.896 115.700 -0.606 0.000 3.078 207 S HA 0.410 4.880 4.470 -0.000 0.000 0.248 207 S C -0.329 173.883 174.600 -0.648 0.000 0.857 207 S CA -0.346 57.105 58.200 -1.248 0.000 1.139 207 S CB -0.544 62.286 63.200 -0.617 0.000 1.186 207 S HN 0.422 nan 8.310 nan 0.000 0.567 208 I N 2.489 122.952 120.570 -0.178 0.000 2.607 208 I HA 0.529 4.699 4.170 -0.000 0.000 0.290 208 I C -1.216 175.154 176.117 0.422 0.000 1.129 208 I CA -1.137 60.258 61.300 0.157 0.000 1.042 208 I CB 2.102 40.161 38.000 0.098 0.000 1.242 208 I HN 0.390 nan 8.210 nan 0.000 0.421 209 Y N 3.050 123.542 120.300 0.320 0.000 2.509 209 Y HA 0.808 5.358 4.550 -0.000 0.000 0.341 209 Y C -0.364 175.668 175.900 0.221 0.000 1.038 209 Y CA -1.637 56.632 58.100 0.281 0.000 1.089 209 Y CB 1.760 40.358 38.460 0.231 0.000 1.241 209 Y HN 0.398 nan 8.280 nan 0.000 0.468 210 S N 4.070 119.906 115.700 0.227 0.000 2.721 210 S HA 0.664 5.134 4.470 -0.000 0.000 0.264 210 S C -1.540 173.108 174.600 0.081 0.000 1.161 210 S CA -0.484 57.847 58.200 0.218 0.000 1.113 210 S CB -0.169 63.304 63.200 0.455 0.000 1.079 210 S HN 0.823 nan 8.310 nan 0.000 0.479 211 I N 3.654 124.136 120.570 -0.148 0.000 2.913 211 I HA 0.492 4.662 4.170 -0.000 0.000 0.302 211 I C -1.302 174.305 176.117 -0.850 0.000 1.246 211 I CA -0.757 60.273 61.300 -0.450 0.000 1.010 211 I CB 1.885 39.756 38.000 -0.215 0.000 1.259 211 I HN 0.537 nan 8.210 nan 0.000 0.434 212 N N 5.085 123.207 118.700 -0.964 0.000 2.415 212 N HA 0.125 4.864 4.740 -0.000 0.000 0.250 212 N C 0.366 175.807 175.510 -0.116 0.000 1.127 212 N CA 0.267 52.906 53.050 -0.684 0.000 0.945 212 N CB 0.639 38.938 38.487 -0.314 0.000 1.196 212 N HN 0.602 nan 8.380 nan 0.000 0.499 213 E N 1.742 121.900 120.200 -0.070 0.000 2.472 213 E HA -0.060 4.290 4.350 -0.000 0.000 0.200 213 E C 1.319 177.837 176.600 -0.136 0.000 1.046 213 E CA 0.292 56.738 56.400 0.076 0.000 0.871 213 E CB 0.112 29.876 29.700 0.106 0.000 0.806 213 E HN 0.723 nan 8.360 nan 0.000 0.533 214 G N 0.097 108.732 108.800 -0.275 0.000 2.653 214 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.212 214 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.212 214 G C 0.753 175.326 174.900 -0.546 0.000 1.138 214 G CA 0.378 45.237 45.100 -0.402 0.000 0.782 214 G HN 0.329 nan 8.290 nan 0.000 0.535 215 Y N -0.449 119.594 120.300 -0.428 0.000 2.584 215 Y HA 0.440 4.990 4.550 -0.000 0.000 0.254 215 Y C 2.456 177.668 175.900 -1.148 0.000 1.177 215 Y CA -0.329 57.384 58.100 -0.646 0.000 1.216 215 Y CB 0.403 38.511 38.460 -0.587 0.000 1.172 215 Y HN 0.185 nan 8.280 nan 0.000 0.529 216 A N 1.352 123.680 122.820 -0.820 0.000 1.896 216 A HA -0.366 3.954 4.320 -0.000 0.000 0.220 216 A C 2.240 179.613 177.584 -0.351 0.000 1.206 216 A CA 2.414 54.098 52.037 -0.589 0.000 0.647 216 A CB -0.612 18.300 19.000 -0.147 0.000 0.828 216 A HN 0.483 nan 8.150 nan 0.000 0.455 217 K N -0.108 120.157 120.400 -0.225 0.000 2.228 217 K HA -0.215 4.105 4.320 -0.000 0.000 0.205 217 K C 1.172 177.715 176.600 -0.095 0.000 1.045 217 K CA 1.902 58.120 56.287 -0.115 0.000 0.931 217 K CB -0.168 32.282 32.500 -0.082 0.000 0.727 217 K HN 0.737 nan 8.250 nan 0.000 0.458 218 E N -0.422 119.678 120.200 -0.166 0.000 2.498 218 E HA 0.062 4.412 4.350 -0.000 0.000 0.203 218 E C -0.434 176.184 176.600 0.031 0.000 1.013 218 E CA -0.509 55.851 56.400 -0.067 0.000 0.927 218 E CB 0.229 29.900 29.700 -0.049 0.000 1.012 218 E HN 0.047 nan 8.360 nan 0.000 0.482 219 F N 3.146 123.116 119.950 0.033 0.000 2.496 219 F HA 0.044 4.571 4.527 -0.000 0.000 0.344 219 F C 1.157 176.970 175.800 0.021 0.000 1.155 219 F CA -1.545 56.467 58.000 0.021 0.000 1.302 219 F CB 0.152 39.160 39.000 0.014 0.000 1.159 219 F HN -0.020 nan 8.300 nan 0.000 0.595 220 D N 1.846 122.392 120.400 0.244 0.000 2.358 220 D HA 0.202 4.842 4.640 -0.000 0.000 0.244 220 D C -2.233 174.120 176.300 0.090 0.000 1.163 220 D CA -1.702 52.383 54.000 0.142 0.000 0.945 220 D CB 0.117 41.012 40.800 0.157 0.000 1.152 220 D HN 0.126 nan 8.370 nan 0.000 0.451 221 P HA -0.148 nan 4.420 nan 0.000 0.217 221 P C 1.061 178.413 177.300 0.087 0.000 1.148 221 P CA 2.247 65.387 63.100 0.068 0.000 0.828 221 P CB -0.014 31.701 31.700 0.025 0.000 0.783 222 A N -0.567 122.190 122.820 -0.106 0.000 1.872 222 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 222 A C 2.096 179.490 177.584 -0.318 0.000 1.187 222 A CA 1.267 53.023 52.037 -0.469 0.000 0.614 222 A CB -1.399 16.756 19.000 -1.408 0.000 0.826 222 A HN 0.004 nan 8.150 nan 0.000 0.442 223 I N 0.476 120.888 120.570 -0.264 0.000 2.127 223 I HA -0.206 3.964 4.170 -0.000 0.000 0.241 223 I C 2.565 178.617 176.117 -0.108 0.000 1.075 223 I CA 2.144 63.311 61.300 -0.221 0.000 1.334 223 I CB -2.018 35.754 38.000 -0.380 0.000 1.040 223 I HN 0.262 nan 8.210 nan 0.000 0.405 224 T N 0.311 114.858 114.554 -0.011 0.000 2.665 224 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 224 T C 1.859 176.564 174.700 0.008 0.000 1.035 224 T CA 1.850 63.983 62.100 0.055 0.000 1.151 224 T CB -0.252 68.667 68.868 0.084 0.000 0.862 224 T HN 0.412 nan 8.240 nan 0.000 0.438 225 E N -0.359 119.846 120.200 0.008 0.000 2.017 225 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 225 E C 2.088 178.661 176.600 -0.044 0.000 0.997 225 E CA 1.105 57.505 56.400 -0.001 0.000 0.804 225 E CB -0.267 29.464 29.700 0.051 0.000 0.757 225 E HN 0.587 nan 8.360 nan 0.000 0.448 226 Y N 1.203 121.399 120.300 -0.174 0.000 2.114 226 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 226 Y C 2.073 177.819 175.900 -0.256 0.000 1.165 226 Y CA 1.735 59.708 58.100 -0.213 0.000 1.148 226 Y CB -0.207 38.116 38.460 -0.228 0.000 0.972 226 Y HN 0.129 nan 8.280 nan 0.000 0.504 227 I N 0.408 120.859 120.570 -0.199 0.000 2.163 227 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 227 I C 2.419 178.340 176.117 -0.326 0.000 1.085 227 I CA 1.884 62.981 61.300 -0.337 0.000 1.347 227 I CB -1.653 36.266 38.000 -0.134 0.000 1.044 227 I HN 0.352 nan 8.210 nan 0.000 0.408 228 Q N 1.306 121.017 119.800 -0.147 0.000 2.096 228 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 228 Q C 2.375 178.348 176.000 -0.045 0.000 0.982 228 Q CA 1.750 57.541 55.803 -0.020 0.000 0.850 228 Q CB -0.397 28.333 28.738 -0.014 0.000 0.901 228 Q HN 0.316 nan 8.270 nan 0.000 0.422 229 R N -0.648 119.728 120.500 -0.207 0.000 2.148 229 R HA -0.078 4.262 4.340 -0.000 0.000 0.227 229 R C 1.601 177.665 176.300 -0.393 0.000 1.103 229 R CA 1.076 57.025 56.100 -0.252 0.000 0.983 229 R CB 0.130 30.244 30.300 -0.310 0.000 0.874 229 R HN 0.089 nan 8.270 nan 0.000 0.451 230 K N 0.463 120.496 120.400 -0.612 0.000 2.155 230 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 230 K C 1.698 178.062 176.600 -0.393 0.000 1.052 230 K CA 1.295 57.154 56.287 -0.714 0.000 0.948 230 K CB 0.088 31.927 32.500 -1.102 0.000 0.728 230 K HN 0.229 nan 8.250 nan 0.000 0.448 231 K N -0.786 119.418 120.400 -0.328 0.000 2.242 231 K HA 0.099 4.419 4.320 -0.000 0.000 0.200 231 K C 0.203 176.446 176.600 -0.596 0.000 1.050 231 K CA 0.430 56.489 56.287 -0.380 0.000 0.981 231 K CB 0.284 32.562 32.500 -0.370 0.000 0.795 231 K HN -0.045 nan 8.250 nan 0.000 0.477 232 F N 1.684 121.561 119.950 -0.121 0.000 2.471 232 F HA 0.279 4.806 4.527 -0.000 0.000 0.318 232 F C -2.495 173.245 175.800 -0.101 0.000 1.308 232 F CA -2.758 55.190 58.000 -0.086 0.000 1.162 232 F CB 0.822 39.777 39.000 -0.075 0.000 1.383 232 F HN -0.286 nan 8.300 nan 0.000 0.552 233 P HA -0.026 nan 4.420 nan 0.000 0.250 233 P C -2.011 175.292 177.300 0.006 0.000 1.161 233 P CA -0.647 62.434 63.100 -0.032 0.000 0.863 233 P CB 0.275 31.962 31.700 -0.023 0.000 0.827 234 P HA -0.207 nan 4.420 nan 0.000 0.218 234 P C 0.779 178.083 177.300 0.006 0.000 1.146 234 P CA 1.448 64.550 63.100 0.004 0.000 0.820 234 P CB -0.188 31.504 31.700 -0.012 0.000 0.778 235 D N -2.041 118.360 120.400 0.001 0.000 2.323 235 D HA -0.050 4.590 4.640 -0.000 0.000 0.239 235 D C 0.164 176.472 176.300 0.013 0.000 1.129 235 D CA -0.032 53.973 54.000 0.008 0.000 0.865 235 D CB -1.007 39.799 40.800 0.010 0.000 0.913 235 D HN 0.105 nan 8.370 nan 0.000 0.517 236 N N 0.485 119.194 118.700 0.016 0.000 2.678 236 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 236 N C 0.139 175.659 175.510 0.016 0.000 1.136 236 N CA 1.185 54.246 53.050 0.019 0.000 0.757 236 N CB -1.333 37.164 38.487 0.018 0.000 1.135 236 N HN 0.578 nan 8.380 nan 0.000 0.565 237 S N -0.501 115.210 115.700 0.019 0.000 2.655 237 S HA 0.637 5.107 4.470 -0.000 0.000 0.265 237 S C 0.685 175.300 174.600 0.024 0.000 1.240 237 S CA -0.198 58.016 58.200 0.024 0.000 0.986 237 S CB 1.728 64.951 63.200 0.039 0.000 0.985 237 S HN 0.395 nan 8.310 nan 0.000 0.562 238 A N 2.241 125.077 122.820 0.028 0.000 2.511 238 A HA 0.467 4.787 4.320 -0.000 0.000 0.242 238 A C -1.634 175.988 177.584 0.063 0.000 1.069 238 A CA -1.110 50.941 52.037 0.025 0.000 0.763 238 A CB -0.916 18.091 19.000 0.013 0.000 1.001 238 A HN 0.776 nan 8.150 nan 0.000 0.498 239 P HA 0.114 nan 4.420 nan 0.000 0.272 239 P C -0.862 176.571 177.300 0.221 0.000 1.230 239 P CA -0.020 63.121 63.100 0.069 0.000 0.788 239 P CB 0.335 32.005 31.700 -0.051 0.000 0.949 240 Y N 0.140 120.450 120.300 0.017 0.000 2.397 240 Y HA 0.329 4.879 4.550 -0.000 0.000 0.335 240 Y C 1.725 177.727 175.900 0.169 0.000 1.213 240 Y CA 0.276 58.448 58.100 0.119 0.000 1.391 240 Y CB -0.135 38.462 38.460 0.229 0.000 1.293 240 Y HN 0.433 nan 8.280 nan 0.000 0.557 241 G N 0.756 109.669 108.800 0.189 0.000 2.507 241 G HA2 0.528 4.488 3.960 -0.000 0.000 0.271 241 G HA3 0.528 4.488 3.960 -0.000 0.000 0.271 241 G C -1.039 173.866 174.900 0.009 0.000 1.189 241 G CA -0.303 44.848 45.100 0.085 0.000 0.859 241 G HN 0.809 nan 8.290 nan 0.000 0.542 242 A N 1.586 124.331 122.820 -0.124 0.000 2.337 242 A HA 0.901 5.221 4.320 -0.000 0.000 0.329 242 A C -0.106 177.381 177.584 -0.161 0.000 1.146 242 A CA -0.754 51.041 52.037 -0.404 0.000 0.800 242 A CB 1.308 20.009 19.000 -0.498 0.000 1.220 242 A HN 0.537 nan 8.150 nan 0.000 0.472 243 R N 0.504 120.936 120.500 -0.114 0.000 2.584 243 R HA 0.427 4.767 4.340 -0.000 0.000 0.276 243 R C -2.315 174.092 176.300 0.179 0.000 1.046 243 R CA -0.455 55.673 56.100 0.046 0.000 0.906 243 R CB 1.521 31.871 30.300 0.084 0.000 1.215 243 R HN 0.811 nan 8.270 nan 0.000 0.449 244 Y N 2.136 122.456 120.300 0.034 0.000 2.389 244 Y HA 0.122 4.672 4.550 -0.000 0.000 0.333 244 Y C 0.355 176.314 175.900 0.098 0.000 1.168 244 Y CA -0.348 57.806 58.100 0.091 0.000 1.383 244 Y CB 0.557 39.059 38.460 0.069 0.000 1.146 244 Y HN 0.344 nan 8.280 nan 0.000 0.503 245 V N 3.011 122.826 119.914 -0.166 0.000 2.343 245 V HA -0.098 4.022 4.120 -0.000 0.000 0.247 245 V C 1.861 177.818 176.094 -0.229 0.000 1.051 245 V CA 2.737 64.952 62.300 -0.143 0.000 1.036 245 V CB -0.794 30.972 31.823 -0.095 0.000 0.654 245 V HN 1.216 nan 8.190 nan 0.000 0.451 246 G N -1.081 107.418 108.800 -0.502 0.000 2.201 246 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.212 246 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.212 246 G C 0.338 175.171 174.900 -0.112 0.000 0.994 246 G CA 0.161 45.075 45.100 -0.310 0.000 0.644 246 G HN 0.499 nan 8.290 nan 0.000 0.508 247 S N 0.616 116.245 115.700 -0.119 0.000 2.530 247 S HA 0.554 5.024 4.470 -0.000 0.000 0.322 247 S C 1.134 175.662 174.600 -0.120 0.000 1.085 247 S CA 0.133 58.296 58.200 -0.062 0.000 1.096 247 S CB 1.393 64.566 63.200 -0.045 0.000 0.988 247 S HN 0.399 nan 8.310 nan 0.000 0.466 248 M N 3.999 123.543 119.600 -0.094 0.000 2.089 248 M HA -0.159 4.321 4.480 -0.000 0.000 0.257 248 M C 1.398 177.449 176.300 -0.414 0.000 1.071 248 M CA 2.194 57.337 55.300 -0.262 0.000 1.096 248 M CB -0.324 32.188 32.600 -0.147 0.000 1.330 248 M HN 0.579 nan 8.290 nan 0.000 0.403 249 V N 0.736 120.456 119.914 -0.322 0.000 2.287 249 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 249 V C 2.683 178.549 176.094 -0.380 0.000 1.053 249 V CA 2.081 64.107 62.300 -0.456 0.000 1.027 249 V CB -1.601 30.017 31.823 -0.341 0.000 0.646 249 V HN 0.686 nan 8.190 nan 0.000 0.447 250 A N -0.290 122.393 122.820 -0.228 0.000 1.877 250 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 250 A C 2.068 179.563 177.584 -0.149 0.000 1.186 250 A CA 2.015 53.970 52.037 -0.137 0.000 0.620 250 A CB -0.636 18.309 19.000 -0.091 0.000 0.822 250 A HN 0.550 nan 8.150 nan 0.000 0.443 251 D N -0.271 119.995 120.400 -0.223 0.000 2.097 251 D HA -0.104 4.536 4.640 -0.000 0.000 0.195 251 D C 2.128 178.238 176.300 -0.316 0.000 0.989 251 D CA 1.639 55.514 54.000 -0.209 0.000 0.827 251 D CB -0.386 40.309 40.800 -0.175 0.000 0.966 251 D HN 0.210 nan 8.370 nan 0.000 0.456 252 V N 1.134 120.722 119.914 -0.544 0.000 2.427 252 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 252 V C 2.407 178.344 176.094 -0.262 0.000 1.051 252 V CA 1.402 63.437 62.300 -0.441 0.000 1.048 252 V CB -0.620 30.897 31.823 -0.510 0.000 0.666 252 V HN 0.365 nan 8.190 nan 0.000 0.456 253 H N 0.781 119.646 119.070 -0.342 0.000 2.319 253 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 253 H C 2.601 177.823 175.328 -0.176 0.000 1.092 253 H CA 2.197 58.142 56.048 -0.173 0.000 1.302 253 H CB 0.059 29.750 29.762 -0.117 0.000 1.373 253 H HN 0.278 nan 8.280 nan 0.000 0.497 254 R N 0.138 120.475 120.500 -0.273 0.000 2.083 254 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 254 R C 2.154 178.268 176.300 -0.310 0.000 1.137 254 R CA 2.009 57.870 56.100 -0.398 0.000 0.951 254 R CB -0.374 29.810 30.300 -0.194 0.000 0.851 254 R HN 0.319 nan 8.270 nan 0.000 0.434 255 T N 2.180 116.650 114.554 -0.140 0.000 2.665 255 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 255 T C 1.741 176.395 174.700 -0.076 0.000 1.035 255 T CA 1.498 63.579 62.100 -0.031 0.000 1.151 255 T CB -0.345 68.540 68.868 0.028 0.000 0.862 255 T HN 0.198 nan 8.240 nan 0.000 0.438 256 L N 1.181 122.309 121.223 -0.158 0.000 2.012 256 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 256 L C 2.327 179.089 176.870 -0.179 0.000 1.073 256 L CA 1.650 56.400 54.840 -0.150 0.000 0.748 256 L CB -0.594 41.374 42.059 -0.153 0.000 0.891 256 L HN 0.124 nan 8.230 nan 0.000 0.431 257 V N -1.811 117.907 119.914 -0.328 0.000 3.052 257 V HA -0.151 3.969 4.120 -0.000 0.000 0.254 257 V C 1.726 177.811 176.094 -0.015 0.000 1.100 257 V CA 1.288 63.444 62.300 -0.241 0.000 1.112 257 V CB -0.607 30.986 31.823 -0.383 0.000 0.738 257 V HN 0.484 nan 8.190 nan 0.000 0.469 258 Y N 0.015 120.265 120.300 -0.082 0.000 2.462 258 Y HA 0.507 5.057 4.550 -0.000 0.000 0.253 258 Y C 1.550 177.426 175.900 -0.040 0.000 1.095 258 Y CA 0.035 58.103 58.100 -0.052 0.000 1.283 258 Y CB 0.893 39.327 38.460 -0.042 0.000 1.138 258 Y HN 0.370 nan 8.280 nan 0.000 0.522 259 G N 0.509 109.377 108.800 0.113 0.000 2.757 259 G HA2 0.211 4.170 3.960 -0.000 0.000 0.638 259 G HA3 0.211 4.170 3.960 -0.000 0.000 0.638 259 G C -0.012 174.952 174.900 0.107 0.000 1.344 259 G CA -0.545 44.603 45.100 0.080 0.000 0.855 259 G HN 1.021 nan 8.290 nan 0.000 0.537 260 G N -1.320 107.552 108.800 0.120 0.000 2.342 260 G HA2 0.446 4.406 3.960 -0.000 0.000 0.220 260 G HA3 0.446 4.406 3.960 -0.000 0.000 0.220 260 G C -0.610 174.429 174.900 0.231 0.000 1.243 260 G CA 0.142 45.355 45.100 0.187 0.000 1.083 260 G HN 2.283 nan 8.290 nan 0.000 0.500 261 I N -0.433 120.316 120.570 0.299 0.000 2.607 261 I HA 0.723 4.893 4.170 -0.000 0.000 0.290 261 I C -1.442 174.867 176.117 0.320 0.000 1.129 261 I CA -1.185 60.283 61.300 0.280 0.000 1.042 261 I CB 1.632 39.793 38.000 0.268 0.000 1.242 261 I HN 0.790 nan 8.210 nan 0.000 0.421 262 F N 8.541 128.575 119.950 0.140 0.000 2.458 262 F HA 0.761 5.288 4.527 -0.000 0.000 0.336 262 F C -1.262 174.620 175.800 0.136 0.000 1.114 262 F CA -0.507 57.586 58.000 0.154 0.000 0.987 262 F CB 1.523 40.597 39.000 0.124 0.000 1.130 262 F HN 0.311 nan 8.300 nan 0.000 0.458 263 M N 6.212 125.401 119.600 -0.686 0.000 2.501 263 M HA 0.350 4.830 4.480 -0.000 0.000 0.293 263 M C -1.942 173.989 176.300 -0.616 0.000 1.192 263 M CA -0.802 54.191 55.300 -0.511 0.000 0.886 263 M CB 2.713 35.148 32.600 -0.274 0.000 1.710 263 M HN 0.629 nan 8.290 nan 0.000 0.457 264 Y N 3.021 123.105 120.300 -0.360 0.000 2.583 264 Y HA 0.340 4.890 4.550 -0.000 0.000 0.303 264 Y C -2.728 173.127 175.900 -0.075 0.000 1.108 264 Y CA -1.748 56.252 58.100 -0.167 0.000 1.252 264 Y CB 0.660 39.096 38.460 -0.040 0.000 1.114 264 Y HN 0.359 nan 8.280 nan 0.000 0.594 265 P HA 0.345 nan 4.420 nan 0.000 0.302 265 P C -0.508 176.883 177.300 0.151 0.000 1.301 265 P CA -0.267 62.876 63.100 0.072 0.000 0.745 265 P CB 1.034 32.722 31.700 -0.020 0.000 1.331 266 A N 0.382 123.268 122.820 0.110 0.000 2.304 266 A HA 0.546 4.866 4.320 -0.000 0.000 0.301 266 A C 0.158 177.792 177.584 0.082 0.000 1.132 266 A CA -0.374 51.719 52.037 0.092 0.000 0.819 266 A CB -0.473 18.566 19.000 0.065 0.000 1.094 266 A HN 0.755 nan 8.150 nan 0.000 0.492 267 N N 0.503 119.209 118.700 0.010 0.000 2.629 267 N HA 0.420 5.160 4.740 -0.000 0.000 0.279 267 N C 0.323 175.821 175.510 -0.020 0.000 1.344 267 N CA -0.953 52.074 53.050 -0.039 0.000 0.789 267 N CB 0.697 39.031 38.487 -0.256 0.000 1.508 267 N HN 0.197 nan 8.380 nan 0.000 0.516 268 K N 0.174 120.570 120.400 -0.007 0.000 2.059 268 K HA -0.105 4.215 4.320 -0.000 0.000 0.212 268 K C 1.009 177.617 176.600 0.013 0.000 1.050 268 K CA 1.440 57.734 56.287 0.011 0.000 0.927 268 K CB -0.325 32.186 32.500 0.019 0.000 0.714 268 K HN 0.504 nan 8.250 nan 0.000 0.447 269 K N 0.617 121.025 120.400 0.013 0.000 2.366 269 K HA 0.070 4.390 4.320 -0.000 0.000 0.198 269 K C 0.383 176.992 176.600 0.015 0.000 1.044 269 K CA 0.296 56.598 56.287 0.025 0.000 0.973 269 K CB 0.295 32.827 32.500 0.052 0.000 0.767 269 K HN -0.088 nan 8.250 nan 0.000 0.475 270 S N 1.677 117.375 115.700 -0.004 0.000 2.217 270 S HA 0.236 4.705 4.470 -0.000 0.000 0.168 270 S C -2.086 172.524 174.600 0.017 0.000 1.526 270 S CA -1.185 57.021 58.200 0.008 0.000 1.150 270 S CB 1.315 64.529 63.200 0.022 0.000 1.158 270 S HN -0.034 nan 8.310 nan 0.000 0.473 271 P HA -0.117 nan 4.420 nan 0.000 0.217 271 P C 0.282 177.594 177.300 0.020 0.000 1.151 271 P CA 1.286 64.398 63.100 0.019 0.000 0.849 271 P CB 0.153 31.863 31.700 0.016 0.000 0.787 272 K N -1.067 119.342 120.400 0.015 0.000 2.934 272 K HA 0.446 4.766 4.320 -0.000 0.000 0.210 272 K C 0.244 176.849 176.600 0.009 0.000 1.122 272 K CA -0.098 56.194 56.287 0.009 0.000 1.033 272 K CB 0.670 33.169 32.500 -0.002 0.000 0.779 272 K HN 0.105 nan 8.250 nan 0.000 0.459 273 G N 1.629 110.448 108.800 0.032 0.000 2.795 273 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.664 273 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.664 273 G C -0.001 174.889 174.900 -0.016 0.000 1.381 273 G CA -0.103 45.027 45.100 0.050 0.000 0.853 273 G HN 0.287 nan 8.290 nan 0.000 0.545 274 K N -0.793 119.523 120.400 -0.141 0.000 2.240 274 K HA 0.293 4.613 4.320 -0.000 0.000 0.202 274 K C 1.409 177.869 176.600 -0.233 0.000 1.053 274 K CA -0.117 56.026 56.287 -0.241 0.000 0.973 274 K CB -0.084 32.120 32.500 -0.493 0.000 0.924 274 K HN 0.517 nan 8.250 nan 0.000 0.477 275 L N 3.633 124.673 121.223 -0.306 0.000 2.485 275 L HA 0.061 4.401 4.340 -0.000 0.000 0.275 275 L C 0.333 177.134 176.870 -0.115 0.000 1.207 275 L CA -0.269 54.471 54.840 -0.167 0.000 0.855 275 L CB 0.272 42.266 42.059 -0.109 0.000 1.114 275 L HN 0.206 nan 8.230 nan 0.000 0.485 276 R N 2.735 123.158 120.500 -0.128 0.000 2.390 276 R HA 0.125 4.465 4.340 -0.000 0.000 0.291 276 R C 0.948 177.075 176.300 -0.287 0.000 1.070 276 R CA -0.520 55.421 56.100 -0.266 0.000 1.014 276 R CB 1.202 31.169 30.300 -0.556 0.000 1.007 276 R HN 0.651 nan 8.270 nan 0.000 0.466 277 L N 3.284 124.359 121.223 -0.247 0.000 2.005 277 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 277 L C 1.905 178.668 176.870 -0.178 0.000 1.072 277 L CA 1.809 56.551 54.840 -0.165 0.000 0.744 277 L CB -0.282 41.708 42.059 -0.115 0.000 0.895 277 L HN 0.622 nan 8.230 nan 0.000 0.433 278 L N -0.567 120.484 121.223 -0.286 0.000 1.994 278 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 278 L C 2.485 179.323 176.870 -0.053 0.000 1.071 278 L CA 1.771 56.513 54.840 -0.162 0.000 0.745 278 L CB -0.971 40.995 42.059 -0.154 0.000 0.892 278 L HN 0.405 nan 8.230 nan 0.000 0.431 279 Y N -2.472 117.849 120.300 0.036 0.000 2.458 279 Y HA 0.317 4.866 4.550 -0.000 0.000 0.256 279 Y C 1.794 177.717 175.900 0.038 0.000 1.159 279 Y CA -0.461 57.666 58.100 0.045 0.000 1.261 279 Y CB -0.296 38.182 38.460 0.029 0.000 1.119 279 Y HN 0.104 nan 8.280 nan 0.000 0.524 280 E N -0.231 119.989 120.200 0.033 0.000 2.476 280 E HA 0.054 4.404 4.350 -0.000 0.000 0.193 280 E C 1.615 178.217 176.600 0.003 0.000 0.966 280 E CA 0.749 57.179 56.400 0.049 0.000 1.114 280 E CB -0.231 29.491 29.700 0.037 0.000 1.151 280 E HN 0.326 nan 8.360 nan 0.000 0.487 281 C N 1.264 120.550 119.300 -0.024 0.000 2.473 281 C HA -0.039 4.421 4.460 -0.000 0.000 0.279 281 C C 2.434 177.436 174.990 0.019 0.000 1.250 281 C CA 0.867 59.888 59.018 0.005 0.000 1.713 281 C CB -1.270 26.466 27.740 -0.007 0.000 2.066 281 C HN 0.477 nan 8.230 nan 0.000 0.474 282 N N 1.142 119.850 118.700 0.013 0.000 2.061 282 N HA -0.138 4.602 4.740 -0.000 0.000 0.193 282 N C -1.080 174.459 175.510 0.049 0.000 1.030 282 N CA 1.572 54.649 53.050 0.045 0.000 0.856 282 N CB -0.769 37.757 38.487 0.065 0.000 1.023 282 N HN 0.436 nan 8.380 nan 0.000 0.424 283 P HA -0.116 nan 4.420 nan 0.000 0.217 283 P C 1.084 178.416 177.300 0.053 0.000 1.150 283 P CA 1.163 64.252 63.100 -0.018 0.000 0.832 283 P CB 0.129 31.787 31.700 -0.072 0.000 0.787 284 M N -1.382 118.243 119.600 0.041 0.000 2.254 284 M HA 0.031 4.511 4.480 -0.000 0.000 0.265 284 M C 2.052 178.390 176.300 0.064 0.000 1.066 284 M CA 1.274 56.599 55.300 0.042 0.000 1.123 284 M CB -1.842 30.740 32.600 -0.030 0.000 1.388 284 M HN -0.115 nan 8.290 nan 0.000 0.425 285 A N -0.810 122.054 122.820 0.074 0.000 1.898 285 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 285 A C 2.168 179.807 177.584 0.092 0.000 1.181 285 A CA 1.226 53.307 52.037 0.075 0.000 0.620 285 A CB -1.049 17.995 19.000 0.074 0.000 0.819 285 A HN 0.484 nan 8.150 nan 0.000 0.442 286 Y N 0.512 120.803 120.300 -0.016 0.000 2.200 286 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 286 Y C 2.340 178.225 175.900 -0.025 0.000 1.137 286 Y CA 1.956 60.040 58.100 -0.027 0.000 1.163 286 Y CB -0.152 38.274 38.460 -0.057 0.000 0.988 286 Y HN 0.077 nan 8.280 nan 0.000 0.518 287 V N 0.221 120.197 119.914 0.103 0.000 2.295 287 V HA -0.370 3.750 4.120 -0.000 0.000 0.246 287 V C 2.427 178.498 176.094 -0.038 0.000 1.049 287 V CA 2.027 64.341 62.300 0.023 0.000 1.024 287 V CB -0.657 31.229 31.823 0.105 0.000 0.648 287 V HN 0.448 nan 8.190 nan 0.000 0.447 288 M N -0.479 119.118 119.600 -0.005 0.000 2.108 288 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 288 M C 2.223 178.492 176.300 -0.051 0.000 1.066 288 M CA 1.775 57.066 55.300 -0.014 0.000 1.107 288 M CB -1.055 31.553 32.600 0.013 0.000 1.356 288 M HN 0.469 nan 8.290 nan 0.000 0.406 289 E N -0.297 119.854 120.200 -0.082 0.000 2.106 289 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 289 E C 1.930 178.440 176.600 -0.150 0.000 0.984 289 E CA 0.708 57.045 56.400 -0.105 0.000 0.806 289 E CB 0.026 29.662 29.700 -0.107 0.000 0.750 289 E HN 0.312 nan 8.360 nan 0.000 0.458 290 K N 0.288 120.542 120.400 -0.242 0.000 2.283 290 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 290 K C 1.604 178.130 176.600 -0.123 0.000 1.048 290 K CA 0.713 56.864 56.287 -0.227 0.000 0.948 290 K CB -0.001 32.301 32.500 -0.328 0.000 0.742 290 K HN 0.050 nan 8.250 nan 0.000 0.458 291 A N 0.047 122.810 122.820 -0.096 0.000 2.275 291 A HA 0.317 4.637 4.320 -0.000 0.000 0.212 291 A C 1.105 178.662 177.584 -0.045 0.000 1.201 291 A CA 0.703 52.704 52.037 -0.061 0.000 0.843 291 A CB -0.068 18.903 19.000 -0.048 0.000 0.873 291 A HN 0.300 nan 8.150 nan 0.000 0.492 292 G N -1.544 107.226 108.800 -0.049 0.000 2.171 292 G HA2 0.095 4.055 3.960 -0.000 0.000 0.238 292 G HA3 0.095 4.055 3.960 -0.000 0.000 0.238 292 G C 0.489 175.379 174.900 -0.017 0.000 1.039 292 G CA 0.328 45.409 45.100 -0.032 0.000 0.759 292 G HN 1.369 nan 8.290 nan 0.000 0.501 293 G N -1.396 107.393 108.800 -0.018 0.000 0.000 293 G HA2 0.852 4.812 3.960 -0.000 0.000 0.000 293 G HA3 0.852 4.812 3.960 -0.000 0.000 0.000 293 G C -0.372 174.527 174.900 -0.002 0.000 0.000 293 G CA -1.151 43.948 45.100 -0.001 0.000 0.000 293 G HN 0.640 nan 8.290 nan 0.000 0.000 294 L N -0.635 120.594 121.223 0.010 0.000 2.301 294 L HA 0.816 5.156 4.340 -0.000 0.000 0.264 294 L C -0.086 176.795 176.870 0.018 0.000 1.016 294 L CA -1.159 53.685 54.840 0.007 0.000 0.821 294 L CB 2.439 44.500 42.059 0.004 0.000 1.346 294 L HN 0.669 nan 8.230 nan 0.000 0.429 295 A N 0.677 123.505 122.820 0.013 0.000 2.547 295 A HA 0.630 4.950 4.320 -0.000 0.000 0.279 295 A C -0.727 176.860 177.584 0.004 0.000 1.088 295 A CA -0.342 51.709 52.037 0.024 0.000 0.796 295 A CB 1.634 20.657 19.000 0.037 0.000 1.308 295 A HN 0.588 nan 8.150 nan 0.000 0.415 296 T N -0.068 114.478 114.554 -0.013 0.000 2.901 296 T HA 0.600 4.950 4.350 -0.000 0.000 0.293 296 T C 1.265 175.926 174.700 -0.066 0.000 1.084 296 T CA 0.509 62.581 62.100 -0.047 0.000 1.008 296 T CB 1.535 70.359 68.868 -0.074 0.000 1.170 296 T HN 1.178 nan 8.240 nan 0.000 0.509 297 T N -0.882 113.613 114.554 -0.098 0.000 3.057 297 T HA 0.410 4.760 4.350 -0.000 0.000 0.254 297 T C 1.539 176.099 174.700 -0.233 0.000 1.094 297 T CA 1.149 63.181 62.100 -0.113 0.000 1.088 297 T CB -0.046 68.762 68.868 -0.099 0.000 0.934 297 T HN 1.484 nan 8.240 nan 0.000 0.497 298 G N 0.983 109.593 108.800 -0.316 0.000 2.480 298 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.193 298 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.193 298 G C 1.001 175.561 174.900 -0.567 0.000 1.004 298 G CA 0.169 44.873 45.100 -0.661 0.000 0.696 298 G HN 0.371 nan 8.290 nan 0.000 0.478 299 K N 0.688 120.891 120.400 -0.329 0.000 2.424 299 K HA 0.279 4.599 4.320 -0.000 0.000 0.198 299 K C 0.875 177.402 176.600 -0.121 0.000 1.190 299 K CA 1.294 57.459 56.287 -0.203 0.000 0.935 299 K CB 0.892 33.300 32.500 -0.154 0.000 1.087 299 K HN 0.786 nan 8.250 nan 0.000 0.524 300 E N -0.413 119.722 120.200 -0.108 0.000 2.433 300 E HA 0.596 4.946 4.350 -0.000 0.000 0.278 300 E C -1.303 175.265 176.600 -0.053 0.000 0.976 300 E CA -0.997 55.364 56.400 -0.065 0.000 0.793 300 E CB 1.550 31.221 29.700 -0.048 0.000 1.311 300 E HN -0.083 nan 8.360 nan 0.000 0.460 301 A N 1.582 124.383 122.820 -0.031 0.000 2.520 301 A HA 0.215 4.535 4.320 -0.000 0.000 0.245 301 A C 1.179 178.759 177.584 -0.006 0.000 1.072 301 A CA -0.277 51.751 52.037 -0.016 0.000 0.761 301 A CB 0.347 19.345 19.000 -0.003 0.000 1.004 301 A HN 0.512 nan 8.150 nan 0.000 0.499 302 V N 3.552 123.467 119.914 0.001 0.000 2.324 302 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 302 V C 2.332 178.442 176.094 0.026 0.000 1.060 302 V CA 2.416 64.722 62.300 0.010 0.000 1.042 302 V CB -0.925 30.910 31.823 0.022 0.000 0.650 302 V HN 0.848 nan 8.190 nan 0.000 0.450 303 L N -0.339 120.911 121.223 0.044 0.000 2.275 303 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 303 L C 2.097 179.001 176.870 0.057 0.000 1.119 303 L CA 1.051 55.932 54.840 0.070 0.000 0.790 303 L CB -0.603 41.514 42.059 0.096 0.000 0.919 303 L HN 0.346 nan 8.230 nan 0.000 0.443 304 D N 0.295 120.715 120.400 0.033 0.000 2.277 304 D HA 0.070 4.709 4.640 -0.000 0.000 0.208 304 D C 1.004 177.312 176.300 0.013 0.000 0.962 304 D CA 0.466 54.480 54.000 0.024 0.000 0.865 304 D CB 0.150 40.957 40.800 0.012 0.000 0.939 304 D HN 0.232 nan 8.370 nan 0.000 0.510 305 I N 1.365 121.938 120.570 0.006 0.000 2.752 305 I HA -0.107 4.063 4.170 -0.000 0.000 0.289 305 I C 0.209 176.321 176.117 -0.009 0.000 1.197 305 I CA 0.092 61.388 61.300 -0.007 0.000 1.432 305 I CB 0.799 38.791 38.000 -0.014 0.000 1.359 305 I HN -0.332 nan 8.210 nan 0.000 0.571 306 V N 8.414 128.316 119.914 -0.019 0.000 2.350 306 V HA 0.273 4.393 4.120 -0.000 0.000 0.276 306 V C -1.990 174.079 176.094 -0.042 0.000 1.028 306 V CA -1.581 60.701 62.300 -0.030 0.000 0.860 306 V CB 0.997 32.805 31.823 -0.026 0.000 0.990 306 V HN 0.618 nan 8.190 nan 0.000 0.453 307 P HA 0.274 nan 4.420 nan 0.000 0.275 307 P C 0.599 177.859 177.300 -0.066 0.000 1.228 307 P CA -0.134 62.925 63.100 -0.069 0.000 0.786 307 P CB 0.758 32.401 31.700 -0.094 0.000 0.927 308 T N -3.197 111.322 114.554 -0.058 0.000 3.016 308 T HA 0.203 4.553 4.350 -0.000 0.000 0.271 308 T C -0.145 174.524 174.700 -0.051 0.000 0.968 308 T CA -0.063 62.007 62.100 -0.049 0.000 0.891 308 T CB -0.047 68.800 68.868 -0.035 0.000 1.149 308 T HN 0.326 nan 8.240 nan 0.000 0.524 309 D N 1.027 121.389 120.400 -0.063 0.000 2.936 309 D HA 0.284 4.924 4.640 -0.000 0.000 0.238 309 D C 1.190 177.418 176.300 -0.120 0.000 1.248 309 D CA -0.913 53.047 54.000 -0.067 0.000 0.903 309 D CB 1.584 42.367 40.800 -0.028 0.000 1.544 309 D HN 0.268 nan 8.370 nan 0.000 0.543 310 I N 1.048 121.504 120.570 -0.191 0.000 2.530 310 I HA -0.103 4.067 4.170 -0.000 0.000 0.257 310 I C 0.340 176.223 176.117 -0.389 0.000 1.179 310 I CA 1.202 62.320 61.300 -0.302 0.000 1.440 310 I CB -0.281 37.493 38.000 -0.376 0.000 1.087 310 I HN 0.288 nan 8.210 nan 0.000 0.440 311 H N 0.728 119.793 119.070 -0.007 0.000 2.469 311 H HA 0.302 4.858 4.556 -0.000 0.000 0.286 311 H C 0.252 175.545 175.328 -0.059 0.000 1.106 311 H CA -0.466 55.577 56.048 -0.009 0.000 1.055 311 H CB 0.136 29.936 29.762 0.063 0.000 1.618 311 H HN 0.440 nan 8.280 nan 0.000 0.559 312 Q N 1.958 121.740 119.800 -0.030 0.000 2.337 312 Q HA 0.122 4.462 4.340 -0.000 0.000 0.270 312 Q C -0.260 175.700 176.000 -0.067 0.000 1.002 312 Q CA -0.234 55.547 55.803 -0.038 0.000 0.888 312 Q CB 0.748 29.451 28.738 -0.058 0.000 1.222 312 Q HN 0.463 nan 8.270 nan 0.000 0.400 313 R N 1.495 121.968 120.500 -0.044 0.000 2.607 313 R HA 0.823 5.163 4.340 -0.000 0.000 0.261 313 R C -1.047 175.223 176.300 -0.051 0.000 1.051 313 R CA -0.368 55.697 56.100 -0.058 0.000 1.110 313 R CB 1.576 31.852 30.300 -0.040 0.000 1.158 313 R HN 0.706 nan 8.270 nan 0.000 0.543 314 A N 1.230 124.020 122.820 -0.050 0.000 2.604 314 A HA 0.554 4.874 4.320 -0.000 0.000 0.295 314 A C -2.749 174.828 177.584 -0.011 0.000 1.067 314 A CA -1.502 50.517 52.037 -0.032 0.000 0.683 314 A CB 1.843 20.822 19.000 -0.036 0.000 1.281 314 A HN 0.487 nan 8.150 nan 0.000 0.407 315 P HA 0.658 nan 4.420 nan 0.000 0.278 315 P C -0.798 176.519 177.300 0.028 0.000 1.258 315 P CA -0.226 62.895 63.100 0.034 0.000 0.811 315 P CB 1.637 33.344 31.700 0.012 0.000 1.063 316 I N 0.557 121.165 120.570 0.064 0.000 2.743 316 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 316 I C -1.650 174.506 176.117 0.065 0.000 1.343 316 I CA -1.055 60.286 61.300 0.069 0.000 1.038 316 I CB 1.673 39.745 38.000 0.119 0.000 1.311 316 I HN 0.158 nan 8.210 nan 0.000 0.426 317 I N 8.169 128.762 120.570 0.040 0.000 2.468 317 I HA 0.440 4.610 4.170 -0.000 0.000 0.285 317 I C -1.225 174.932 176.117 0.066 0.000 1.039 317 I CA -0.487 60.826 61.300 0.022 0.000 1.074 317 I CB 1.729 39.698 38.000 -0.051 0.000 1.228 317 I HN 0.396 nan 8.210 nan 0.000 0.436 318 L N 4.498 125.806 121.223 0.141 0.000 2.359 318 L HA 1.175 5.515 4.340 -0.000 0.000 0.256 318 L C -0.015 176.939 176.870 0.141 0.000 1.026 318 L CA -0.339 54.578 54.840 0.130 0.000 0.828 318 L CB 1.655 43.803 42.059 0.149 0.000 1.406 318 L HN 0.716 nan 8.230 nan 0.000 0.413 319 G N -0.604 108.255 108.800 0.098 0.000 2.270 319 G HA2 0.135 4.095 3.960 -0.000 0.000 0.268 319 G HA3 0.135 4.095 3.960 -0.000 0.000 0.268 319 G C -1.071 173.874 174.900 0.075 0.000 1.312 319 G CA -0.439 44.721 45.100 0.099 0.000 1.050 319 G HN 0.870 nan 8.290 nan 0.000 0.474 320 S N 3.085 118.839 115.700 0.090 0.000 2.558 320 S HA 0.281 4.751 4.470 -0.000 0.000 0.293 320 S C -0.518 174.121 174.600 0.066 0.000 1.292 320 S CA 0.301 58.547 58.200 0.077 0.000 1.063 320 S CB 1.495 64.756 63.200 0.101 0.000 0.831 320 S HN 0.600 nan 8.310 nan 0.000 0.499 321 P HA -0.169 nan 4.420 nan 0.000 0.215 321 P C 1.019 178.345 177.300 0.043 0.000 1.157 321 P CA 1.250 64.370 63.100 0.034 0.000 0.868 321 P CB 0.213 31.926 31.700 0.022 0.000 0.788 322 E N -0.208 120.027 120.200 0.058 0.000 2.058 322 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 322 E C 1.880 178.536 176.600 0.094 0.000 0.997 322 E CA 1.323 57.765 56.400 0.070 0.000 0.801 322 E CB -0.330 29.418 29.700 0.079 0.000 0.746 322 E HN 0.313 nan 8.360 nan 0.000 0.450 323 D N 0.127 120.606 120.400 0.132 0.000 2.117 323 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 323 D C 2.150 178.480 176.300 0.051 0.000 0.982 323 D CA 0.833 54.941 54.000 0.181 0.000 0.828 323 D CB -0.248 40.721 40.800 0.281 0.000 0.967 323 D HN 0.052 nan 8.370 nan 0.000 0.464 324 V N 0.930 120.854 119.914 0.017 0.000 2.295 324 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 324 V C 2.711 178.771 176.094 -0.058 0.000 1.049 324 V CA 2.098 64.366 62.300 -0.054 0.000 1.024 324 V CB -0.834 30.980 31.823 -0.015 0.000 0.648 324 V HN 0.273 nan 8.190 nan 0.000 0.447 325 T N -0.670 113.877 114.554 -0.012 0.000 2.759 325 T HA -0.282 4.068 4.350 -0.000 0.000 0.269 325 T C 1.883 176.579 174.700 -0.006 0.000 1.042 325 T CA 2.157 64.253 62.100 -0.006 0.000 1.140 325 T CB -0.192 68.682 68.868 0.010 0.000 0.864 325 T HN 0.688 nan 8.240 nan 0.000 0.455 326 E N -0.268 119.941 120.200 0.015 0.000 2.049 326 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 326 E C 2.167 178.762 176.600 -0.008 0.000 1.007 326 E CA 1.573 58.001 56.400 0.047 0.000 0.809 326 E CB -0.403 29.389 29.700 0.153 0.000 0.749 326 E HN 0.445 nan 8.360 nan 0.000 0.450 327 L N 0.757 121.881 121.223 -0.165 0.000 2.046 327 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 327 L C 2.178 179.010 176.870 -0.063 0.000 1.077 327 L CA 1.521 56.182 54.840 -0.298 0.000 0.747 327 L CB -0.571 41.100 42.059 -0.646 0.000 0.896 327 L HN 0.302 nan 8.230 nan 0.000 0.432 328 L N -0.392 120.822 121.223 -0.014 0.000 2.046 328 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 328 L C 2.522 179.419 176.870 0.045 0.000 1.077 328 L CA 1.835 56.709 54.840 0.056 0.000 0.747 328 L CB -0.952 41.106 42.059 -0.001 0.000 0.896 328 L HN 0.466 nan 8.230 nan 0.000 0.432 329 E N -0.268 119.932 120.200 -0.001 0.000 2.204 329 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 329 E C 2.231 178.796 176.600 -0.057 0.000 0.990 329 E CA 0.784 57.177 56.400 -0.012 0.000 0.821 329 E CB 0.027 29.723 29.700 -0.006 0.000 0.750 329 E HN 0.512 nan 8.360 nan 0.000 0.477 330 I N -0.077 120.419 120.570 -0.123 0.000 2.286 330 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 330 I C 1.870 177.691 176.117 -0.493 0.000 1.104 330 I CA 0.978 62.083 61.300 -0.326 0.000 1.397 330 I CB -0.199 37.586 38.000 -0.358 0.000 1.072 330 I HN 0.088 nan 8.210 nan 0.000 0.417 331 Y N 1.221 121.354 120.300 -0.278 0.000 2.181 331 Y HA -0.296 4.254 4.550 -0.000 0.000 0.288 331 Y C 2.759 178.594 175.900 -0.109 0.000 1.146 331 Y CA 1.619 59.601 58.100 -0.196 0.000 1.164 331 Y CB -0.501 37.887 38.460 -0.120 0.000 0.982 331 Y HN 0.163 nan 8.280 nan 0.000 0.515 332 Q N 0.122 119.964 119.800 0.069 0.000 2.002 332 Q HA -0.255 4.084 4.340 -0.000 0.000 0.204 332 Q C 2.343 178.369 176.000 0.042 0.000 0.988 332 Q CA 2.170 58.003 55.803 0.049 0.000 0.843 332 Q CB -0.255 28.500 28.738 0.028 0.000 0.908 332 Q HN 0.338 nan 8.270 nan 0.000 0.420 333 K N 0.222 120.628 120.400 0.010 0.000 2.044 333 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 333 K C 0.789 177.490 176.600 0.168 0.000 1.049 333 K CA 1.617 57.944 56.287 0.066 0.000 0.927 333 K CB -0.201 32.336 32.500 0.061 0.000 0.713 333 K HN 0.472 nan 8.250 nan 0.000 0.443 334 H N -0.398 118.669 119.070 -0.006 0.000 2.787 334 H HA 0.207 4.763 4.556 -0.000 0.000 0.302 334 H C 0.034 175.375 175.328 0.021 0.000 1.098 334 H CA -0.459 55.584 56.048 -0.008 0.000 1.192 334 H CB 0.149 29.887 29.762 -0.039 0.000 1.316 334 H HN 0.240 nan 8.280 nan 0.000 0.590 335 A N 0.000 122.903 122.820 0.138 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 52.092 52.037 0.092 0.000 0.836 335 A CB 0.000 19.053 19.000 0.088 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486