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 1tq2_1_A DATA FIRST_RESID 14 DATA SEQUENCE NDLPSSFTGY FKKFNTGRKI ISQEILNLIE LRMRKGNIQL TNSAISDALK DATA SEQUENCE EIDSSVLNVA VTGETGSGKS SFINTLRGIG NEEEGAAKTG VVEVTMERHP DATA SEQUENCE YKHPNIPNVV FWDLPGIGST NFPPDTYLEK MKFYEYDFFI IISATRFKKN DATA SEQUENCE DIDIAKAISM MKKEFYFVRT KVDSDITNEA DXXXXXXXKE KVLQDIRLNC DATA SEQUENCE VNTFRENGIA EPPIFLLSNK NVCHYDFPVL MDKLISDLPI YKRHNFMVSL DATA SEQUENCE PNITDSVIEK KRQFLKQRIW LEGFAADLVN IIPSLTFLLD SDLETLKKSM DATA SEQUENCE KFYRTVFGVD ETSLQRLARD WEIEVDQVEA MIKSPAVFKP TDEETIQERL DATA SEQUENCE SRYIQEFCLA NGYLLPKNSF LKEIFYLKYY FLDMVTEDAK TLLKEICLKL DATA SEQUENCE GR 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 14 N HA 0.000 nan 4.740 nan 0.000 0.220 14 N C 0.000 175.562 175.510 0.087 0.000 1.280 14 N CA 0.000 53.096 53.050 0.076 0.000 0.885 14 N CB 0.000 38.520 38.487 0.056 0.000 1.341 15 D N 0.556 121.012 120.400 0.093 0.000 2.539 15 D HA 0.205 4.847 4.640 0.003 0.000 0.276 15 D C 1.595 177.978 176.300 0.139 0.000 1.206 15 D CA -0.511 53.546 54.000 0.095 0.000 1.081 15 D CB 0.097 40.943 40.800 0.077 0.000 1.142 15 D HN 0.132 nan 8.370 nan 0.000 0.595 16 L N -0.561 120.747 121.223 0.140 0.000 1.976 16 L HA -0.093 4.249 4.340 0.003 0.000 0.209 16 L C -0.582 176.445 176.870 0.261 0.000 1.071 16 L CA 1.566 56.533 54.840 0.211 0.000 0.746 16 L CB -1.485 40.678 42.059 0.173 0.000 0.890 16 L HN 0.308 nan 8.230 nan 0.000 0.432 17 P HA -0.166 nan 4.420 nan 0.000 0.216 17 P C 1.668 179.109 177.300 0.234 0.000 1.154 17 P CA 1.606 64.819 63.100 0.190 0.000 0.865 17 P CB 0.083 31.854 31.700 0.119 0.000 0.789 18 S N -1.185 114.631 115.700 0.193 0.000 2.387 18 S HA -0.080 4.391 4.470 0.003 0.000 0.226 18 S C 2.037 176.774 174.600 0.228 0.000 1.026 18 S CA 1.274 59.581 58.200 0.178 0.000 0.972 18 S CB -0.882 62.395 63.200 0.127 0.000 0.814 18 S HN 0.163 nan 8.310 nan 0.000 0.477 19 S N 1.520 117.388 115.700 0.279 0.000 2.370 19 S HA -0.102 4.370 4.470 0.003 0.000 0.226 19 S C 1.498 176.410 174.600 0.521 0.000 1.033 19 S CA 1.229 59.654 58.200 0.375 0.000 1.011 19 S CB -0.448 63.005 63.200 0.422 0.000 0.852 19 S HN 0.565 nan 8.310 nan 0.000 0.457 20 F N 3.009 123.134 119.950 0.292 0.000 2.031 20 F HA -0.191 4.337 4.527 0.003 0.000 0.295 20 F C 2.742 178.792 175.800 0.417 0.000 1.133 20 F CA 2.070 60.129 58.000 0.098 0.000 1.188 20 F CB -1.214 37.546 39.000 -0.401 0.000 0.974 20 F HN 0.295 nan 8.300 nan 0.000 0.473 21 T N -2.151 112.466 114.554 0.106 0.000 2.995 21 T HA 0.064 4.416 4.350 0.003 0.000 0.269 21 T C 2.257 177.071 174.700 0.189 0.000 1.091 21 T CA 0.779 62.928 62.100 0.083 0.000 1.128 21 T CB -1.328 67.613 68.868 0.122 0.000 0.891 21 T HN 0.337 nan 8.240 nan 0.000 0.492 22 G N -0.032 108.867 108.800 0.164 0.000 2.432 22 G HA2 -0.209 3.753 3.960 0.003 0.000 0.219 22 G HA3 -0.209 3.753 3.960 0.003 0.000 0.219 22 G C 1.242 176.140 174.900 -0.004 0.000 1.135 22 G CA 0.637 45.791 45.100 0.089 0.000 0.767 22 G HN 0.583 nan 8.290 nan 0.000 0.550 23 Y N 0.712 120.892 120.300 -0.199 0.000 2.241 23 Y HA -0.152 4.400 4.550 0.003 0.000 0.286 23 Y C 1.952 177.524 175.900 -0.547 0.000 1.166 23 Y CA 1.523 59.257 58.100 -0.610 0.000 1.203 23 Y CB -0.156 37.480 38.460 -1.373 0.000 0.977 23 Y HN 0.205 nan 8.280 nan 0.000 0.529 24 F N -0.242 119.660 119.950 -0.080 0.000 2.780 24 F HA -0.035 4.493 4.527 0.003 0.000 0.299 24 F C 1.940 177.707 175.800 -0.054 0.000 1.146 24 F CA 0.334 58.370 58.000 0.060 0.000 1.428 24 F CB -0.221 38.807 39.000 0.048 0.000 1.115 24 F HN -0.129 nan 8.300 nan 0.000 0.583 25 K N 1.342 121.715 120.400 -0.045 0.000 2.103 25 K HA -0.185 4.136 4.320 0.003 0.000 0.207 25 K C 1.685 178.139 176.600 -0.244 0.000 1.048 25 K CA 1.302 57.527 56.287 -0.103 0.000 0.930 25 K CB -0.610 31.821 32.500 -0.115 0.000 0.716 25 K HN 0.419 nan 8.250 nan 0.000 0.444 26 K N 0.042 120.119 120.400 -0.540 0.000 2.589 26 K HA 0.014 4.335 4.320 0.003 0.000 0.192 26 K C -0.256 175.834 176.600 -0.851 0.000 1.029 26 K CA 0.362 56.210 56.287 -0.731 0.000 1.031 26 K CB -0.271 31.664 32.500 -0.942 0.000 0.821 26 K HN -0.071 nan 8.250 nan 0.000 0.502 27 F N 2.768 122.642 119.950 -0.126 0.000 2.460 27 F HA 0.199 4.728 4.527 0.003 0.000 0.341 27 F C -0.159 175.616 175.800 -0.041 0.000 1.130 27 F CA -1.589 56.362 58.000 -0.083 0.000 0.962 27 F CB 0.866 39.810 39.000 -0.092 0.000 1.171 27 F HN 0.030 nan 8.300 nan 0.000 0.436 28 N N 0.310 119.083 118.700 0.122 0.000 2.374 28 N HA -0.021 4.721 4.740 0.003 0.000 0.241 28 N C 0.935 176.501 175.510 0.093 0.000 1.262 28 N CA 0.170 53.267 53.050 0.080 0.000 0.880 28 N CB 0.214 38.739 38.487 0.062 0.000 1.105 28 N HN 0.608 nan 8.380 nan 0.000 0.438 29 T N 0.596 115.190 114.554 0.065 0.000 2.653 29 T HA -0.210 4.142 4.350 0.003 0.000 0.267 29 T C 1.643 176.382 174.700 0.065 0.000 1.037 29 T CA 2.111 64.245 62.100 0.057 0.000 1.159 29 T CB -1.041 67.854 68.868 0.045 0.000 0.859 29 T HN 0.818 nan 8.240 nan 0.000 0.449 30 G N 0.401 109.250 108.800 0.082 0.000 2.776 30 G HA2 -0.073 3.889 3.960 0.003 0.000 0.209 30 G HA3 -0.073 3.889 3.960 0.003 0.000 0.209 30 G C 1.282 176.275 174.900 0.155 0.000 1.145 30 G CA -0.062 45.102 45.100 0.108 0.000 0.791 30 G HN 0.465 nan 8.290 nan 0.000 0.530 31 R N -0.440 120.124 120.500 0.106 0.000 2.596 31 R HA 0.199 4.541 4.340 0.003 0.000 0.369 31 R C 0.013 176.079 176.300 -0.390 0.000 1.042 31 R CA -0.283 55.833 56.100 0.027 0.000 1.120 31 R CB 0.702 31.105 30.300 0.171 0.000 1.353 31 R HN 0.100 nan 8.270 nan 0.000 0.564 32 K N 1.120 121.405 120.400 -0.192 0.000 2.234 32 K HA 0.173 4.495 4.320 0.003 0.000 0.282 32 K C 0.597 177.037 176.600 -0.267 0.000 1.039 32 K CA -0.148 56.018 56.287 -0.201 0.000 0.928 32 K CB 1.689 34.167 32.500 -0.038 0.000 1.039 32 K HN 0.060 nan 8.250 nan 0.000 0.470 33 I N 3.422 123.828 120.570 -0.274 0.000 3.578 33 I HA 0.111 4.283 4.170 0.003 0.000 0.295 33 I C 0.048 176.160 176.117 -0.009 0.000 1.280 33 I CA 0.494 61.722 61.300 -0.120 0.000 1.347 33 I CB 0.363 38.325 38.000 -0.063 0.000 1.051 33 I HN 0.518 nan 8.210 nan 0.000 0.460 34 I N -0.364 120.162 120.570 -0.072 0.000 2.827 34 I HA 0.202 4.374 4.170 0.003 0.000 0.298 34 I C -0.166 175.880 176.117 -0.118 0.000 1.235 34 I CA -0.698 60.547 61.300 -0.092 0.000 1.021 34 I CB 2.266 40.154 38.000 -0.185 0.000 1.259 34 I HN -0.032 nan 8.210 nan 0.000 0.427 35 S N 4.338 120.000 115.700 -0.064 0.000 2.580 35 S HA 0.127 4.598 4.470 0.003 0.000 0.274 35 S C 0.656 175.204 174.600 -0.086 0.000 1.329 35 S CA -0.168 58.002 58.200 -0.049 0.000 1.036 35 S CB 1.715 64.913 63.200 -0.003 0.000 0.919 35 S HN 0.750 nan 8.310 nan 0.000 0.515 36 Q N 1.190 120.953 119.800 -0.062 0.000 2.234 36 Q HA -0.156 4.186 4.340 0.003 0.000 0.206 36 Q C 1.926 177.902 176.000 -0.039 0.000 0.980 36 Q CA 2.247 58.015 55.803 -0.058 0.000 0.869 36 Q CB -0.348 28.375 28.738 -0.025 0.000 0.912 36 Q HN 0.963 nan 8.270 nan 0.000 0.436 37 E N -0.769 119.417 120.200 -0.024 0.000 2.047 37 E HA -0.156 4.195 4.350 0.003 0.000 0.191 37 E C 1.615 178.206 176.600 -0.016 0.000 0.987 37 E CA 1.152 57.545 56.400 -0.012 0.000 0.799 37 E CB -0.052 29.645 29.700 -0.004 0.000 0.752 37 E HN 0.374 nan 8.360 nan 0.000 0.449 38 I N 1.485 122.040 120.570 -0.026 0.000 2.286 38 I HA -0.255 3.916 4.170 0.003 0.000 0.248 38 I C 2.519 178.625 176.117 -0.019 0.000 1.115 38 I CA 0.990 62.276 61.300 -0.023 0.000 1.392 38 I CB -1.093 36.890 38.000 -0.029 0.000 1.065 38 I HN 0.300 nan 8.210 nan 0.000 0.418 39 L N 0.612 121.800 121.223 -0.057 0.000 1.989 39 L HA -0.264 4.078 4.340 0.003 0.000 0.211 39 L C 2.329 179.224 176.870 0.041 0.000 1.071 39 L CA 1.527 56.342 54.840 -0.042 0.000 0.749 39 L CB -0.694 41.254 42.059 -0.186 0.000 0.890 39 L HN 0.295 nan 8.230 nan 0.000 0.431 40 N N 0.011 118.721 118.700 0.016 0.000 2.166 40 N HA -0.180 4.562 4.740 0.003 0.000 0.186 40 N C 1.680 177.209 175.510 0.030 0.000 1.019 40 N CA 0.938 54.008 53.050 0.032 0.000 0.856 40 N CB -0.419 38.079 38.487 0.018 0.000 0.993 40 N HN 0.155 nan 8.380 nan 0.000 0.426 41 L N 0.901 122.134 121.223 0.017 0.000 2.191 41 L HA 0.062 4.403 4.340 0.003 0.000 0.212 41 L C 1.701 178.575 176.870 0.007 0.000 1.103 41 L CA 1.114 55.959 54.840 0.008 0.000 0.769 41 L CB -0.369 41.689 42.059 -0.001 0.000 0.908 41 L HN 0.104 nan 8.230 nan 0.000 0.438 42 I N -1.011 119.573 120.570 0.024 0.000 2.339 42 I HA -0.186 3.986 4.170 0.003 0.000 0.245 42 I C 2.432 178.549 176.117 -0.001 0.000 1.096 42 I CA 1.003 62.301 61.300 -0.002 0.000 1.408 42 I CB -0.246 37.775 38.000 0.035 0.000 1.092 42 I HN 0.302 nan 8.210 nan 0.000 0.423 43 E N 0.987 121.235 120.200 0.081 0.000 2.118 43 E HA -0.260 4.091 4.350 0.003 0.000 0.195 43 E C 2.232 178.858 176.600 0.044 0.000 0.992 43 E CA 1.203 57.660 56.400 0.094 0.000 0.804 43 E CB 0.102 29.882 29.700 0.133 0.000 0.741 43 E HN 0.202 nan 8.360 nan 0.000 0.458 44 L N 1.256 122.498 121.223 0.032 0.000 1.989 44 L HA -0.190 4.152 4.340 0.003 0.000 0.211 44 L C 2.384 179.257 176.870 0.005 0.000 1.071 44 L CA 1.812 56.663 54.840 0.018 0.000 0.749 44 L CB -0.518 41.549 42.059 0.013 0.000 0.890 44 L HN 0.053 nan 8.230 nan 0.000 0.431 45 R N -1.617 118.878 120.500 -0.009 0.000 2.096 45 R HA -0.135 4.206 4.340 0.003 0.000 0.235 45 R C 2.223 178.509 176.300 -0.024 0.000 1.127 45 R CA 1.550 57.638 56.100 -0.021 0.000 0.968 45 R CB -0.345 29.934 30.300 -0.034 0.000 0.861 45 R HN 0.363 nan 8.270 nan 0.000 0.440 46 M N -0.258 119.323 119.600 -0.032 0.000 2.213 46 M HA -0.172 4.310 4.480 0.003 0.000 0.263 46 M C 2.101 178.402 176.300 0.002 0.000 1.062 46 M CA 1.714 56.998 55.300 -0.026 0.000 1.105 46 M CB -0.104 32.477 32.600 -0.031 0.000 1.385 46 M HN 0.083 nan 8.290 nan 0.000 0.417 47 R N -0.129 120.378 120.500 0.012 0.000 2.093 47 R HA -0.018 4.323 4.340 0.003 0.000 0.224 47 R C 1.906 178.213 176.300 0.011 0.000 1.101 47 R CA 0.832 56.943 56.100 0.019 0.000 0.979 47 R CB -0.059 30.257 30.300 0.027 0.000 0.877 47 R HN 0.320 nan 8.270 nan 0.000 0.441 48 K N -0.342 120.061 120.400 0.005 0.000 2.439 48 K HA 0.024 4.346 4.320 0.003 0.000 0.197 48 K C 0.761 177.361 176.600 -0.001 0.000 1.041 48 K CA 0.764 57.052 56.287 0.002 0.000 0.970 48 K CB 0.401 32.901 32.500 -0.001 0.000 0.773 48 K HN 0.397 nan 8.250 nan 0.000 0.479 49 G N 1.958 110.756 108.800 -0.004 0.000 2.132 49 G HA2 -0.205 3.757 3.960 0.003 0.000 0.228 49 G HA3 -0.205 3.757 3.960 0.003 0.000 0.228 49 G C -0.782 174.111 174.900 -0.012 0.000 1.000 49 G CA -0.273 44.823 45.100 -0.006 0.000 0.693 49 G HN 0.310 nan 8.290 nan 0.000 0.515 50 N N 0.434 119.124 118.700 -0.017 0.000 2.555 50 N HA 0.506 5.248 4.740 0.003 0.000 0.244 50 N C 1.329 176.822 175.510 -0.029 0.000 1.114 50 N CA -0.557 52.480 53.050 -0.021 0.000 0.963 50 N CB 0.808 39.282 38.487 -0.021 0.000 1.276 50 N HN 0.148 nan 8.380 nan 0.000 0.510 51 I N 0.986 121.540 120.570 -0.027 0.000 2.546 51 I HA -0.219 3.952 4.170 0.003 0.000 0.255 51 I C 1.837 177.933 176.117 -0.035 0.000 1.163 51 I CA 1.087 62.367 61.300 -0.033 0.000 1.457 51 I CB -0.211 37.772 38.000 -0.028 0.000 1.092 51 I HN 0.388 nan 8.210 nan 0.000 0.434 52 Q N 0.301 120.084 119.800 -0.029 0.000 1.942 52 Q HA -0.127 4.215 4.340 0.003 0.000 0.203 52 Q C 2.089 178.069 176.000 -0.033 0.000 0.987 52 Q CA 1.506 57.292 55.803 -0.028 0.000 0.844 52 Q CB -0.945 27.779 28.738 -0.022 0.000 0.911 52 Q HN 0.278 nan 8.270 nan 0.000 0.423 53 L N 0.407 121.611 121.223 -0.032 0.000 2.275 53 L HA -0.089 4.252 4.340 0.003 0.000 0.215 53 L C 2.285 179.125 176.870 -0.049 0.000 1.119 53 L CA 1.829 56.647 54.840 -0.035 0.000 0.790 53 L CB -1.050 40.991 42.059 -0.029 0.000 0.919 53 L HN 0.411 nan 8.230 nan 0.000 0.443 54 T N -1.085 113.433 114.554 -0.059 0.000 2.770 54 T HA -0.159 4.193 4.350 0.003 0.000 0.263 54 T C 1.878 176.517 174.700 -0.102 0.000 1.039 54 T CA 1.382 63.427 62.100 -0.092 0.000 1.142 54 T CB -0.159 68.650 68.868 -0.098 0.000 0.868 54 T HN 0.352 nan 8.240 nan 0.000 0.435 55 N N 0.322 118.977 118.700 -0.076 0.000 2.409 55 N HA -0.033 4.709 4.740 0.003 0.000 0.179 55 N C 2.079 177.558 175.510 -0.052 0.000 1.032 55 N CA 1.238 54.247 53.050 -0.067 0.000 0.898 55 N CB -0.250 38.206 38.487 -0.052 0.000 0.971 55 N HN 0.419 nan 8.380 nan 0.000 0.441 56 S N 0.123 115.795 115.700 -0.046 0.000 2.345 56 S HA 0.049 4.521 4.470 0.003 0.000 0.219 56 S C 2.071 176.649 174.600 -0.036 0.000 1.031 56 S CA 1.115 59.294 58.200 -0.036 0.000 0.984 56 S CB -0.390 62.791 63.200 -0.032 0.000 0.874 56 S HN 0.422 nan 8.310 nan 0.000 0.451 57 A N 1.947 124.741 122.820 -0.043 0.000 1.851 57 A HA -0.056 4.266 4.320 0.003 0.000 0.216 57 A C 2.149 179.715 177.584 -0.030 0.000 1.195 57 A CA 1.816 53.831 52.037 -0.038 0.000 0.622 57 A CB -1.114 17.861 19.000 -0.043 0.000 0.831 57 A HN 0.629 nan 8.150 nan 0.000 0.444 58 I N -0.666 119.877 120.570 -0.046 0.000 2.118 58 I HA -0.286 3.886 4.170 0.003 0.000 0.241 58 I C 2.850 178.964 176.117 -0.004 0.000 1.070 58 I CA 1.738 63.025 61.300 -0.021 0.000 1.327 58 I CB -0.440 37.522 38.000 -0.063 0.000 1.034 58 I HN 0.424 nan 8.210 nan 0.000 0.405 59 S N 0.444 116.134 115.700 -0.018 0.000 2.374 59 S HA -0.235 4.236 4.470 0.003 0.000 0.227 59 S C 1.677 176.272 174.600 -0.008 0.000 1.037 59 S CA 2.006 60.199 58.200 -0.011 0.000 1.024 59 S CB -0.320 62.870 63.200 -0.017 0.000 0.861 59 S HN 0.393 nan 8.310 nan 0.000 0.456 60 D N 1.101 121.492 120.400 -0.014 0.000 2.149 60 D HA 0.069 4.711 4.640 0.003 0.000 0.201 60 D C 2.221 178.514 176.300 -0.012 0.000 0.972 60 D CA 1.155 55.144 54.000 -0.018 0.000 0.835 60 D CB -0.659 40.124 40.800 -0.028 0.000 0.966 60 D HN 0.482 nan 8.370 nan 0.000 0.476 61 A N 0.774 123.592 122.820 -0.003 0.000 1.933 61 A HA -0.121 4.200 4.320 0.003 0.000 0.218 61 A C 2.356 179.957 177.584 0.029 0.000 1.175 61 A CA 0.891 52.936 52.037 0.012 0.000 0.628 61 A CB -0.725 18.288 19.000 0.022 0.000 0.814 61 A HN 0.193 nan 8.150 nan 0.000 0.444 62 L N -0.983 120.254 121.223 0.025 0.000 2.072 62 L HA -0.154 4.187 4.340 0.003 0.000 0.205 62 L C 2.593 179.476 176.870 0.021 0.000 1.079 62 L CA 1.475 56.328 54.840 0.021 0.000 0.752 62 L CB -0.333 41.736 42.059 0.017 0.000 0.906 62 L HN 0.357 nan 8.230 nan 0.000 0.436 63 K N -0.200 120.209 120.400 0.015 0.000 2.097 63 K HA -0.247 4.074 4.320 0.003 0.000 0.206 63 K C 1.991 178.610 176.600 0.032 0.000 1.049 63 K CA 1.542 57.839 56.287 0.016 0.000 0.933 63 K CB -0.073 32.428 32.500 0.002 0.000 0.717 63 K HN 0.297 nan 8.250 nan 0.000 0.442 64 E N 1.049 121.264 120.200 0.026 0.000 2.152 64 E HA -0.141 4.210 4.350 0.003 0.000 0.192 64 E C 1.920 178.620 176.600 0.167 0.000 0.983 64 E CA 0.656 57.079 56.400 0.038 0.000 0.818 64 E CB 0.074 29.735 29.700 -0.065 0.000 0.758 64 E HN 0.244 nan 8.360 nan 0.000 0.467 65 I N 1.420 122.079 120.570 0.147 0.000 2.252 65 I HA -0.247 3.925 4.170 0.003 0.000 0.245 65 I C 1.886 178.108 176.117 0.175 0.000 1.102 65 I CA 1.079 62.490 61.300 0.184 0.000 1.385 65 I CB -0.178 37.871 38.000 0.082 0.000 1.064 65 I HN 0.119 nan 8.210 nan 0.000 0.414 66 D N 0.540 121.006 120.400 0.110 0.000 2.084 66 D HA -0.134 4.507 4.640 0.003 0.000 0.196 66 D C 2.246 178.614 176.300 0.112 0.000 0.985 66 D CA 1.895 55.958 54.000 0.106 0.000 0.826 66 D CB -0.290 40.539 40.800 0.048 0.000 0.978 66 D HN 0.313 nan 8.370 nan 0.000 0.456 67 S N 0.043 115.802 115.700 0.099 0.000 2.595 67 S HA -0.046 4.426 4.470 0.003 0.000 0.235 67 S C 1.069 175.742 174.600 0.122 0.000 0.974 67 S CA -0.106 58.148 58.200 0.090 0.000 0.942 67 S CB -0.225 63.014 63.200 0.066 0.000 0.766 67 S HN 0.025 nan 8.310 nan 0.000 0.536 68 S N 1.158 116.961 115.700 0.171 0.000 2.525 68 S HA 0.326 4.798 4.470 0.003 0.000 0.285 68 S C -0.351 174.309 174.600 0.101 0.000 1.283 68 S CA -0.477 57.832 58.200 0.182 0.000 1.072 68 S CB 0.305 63.612 63.200 0.178 0.000 0.867 68 S HN 0.276 nan 8.310 nan 0.000 0.492 69 V N 6.752 126.711 119.914 0.076 0.000 2.417 69 V HA 0.485 4.607 4.120 0.003 0.000 0.291 69 V C -0.276 175.805 176.094 -0.021 0.000 1.024 69 V CA -0.820 61.500 62.300 0.033 0.000 0.861 69 V CB 1.450 33.297 31.823 0.040 0.000 0.985 69 V HN 0.805 nan 8.190 nan 0.000 0.436 70 L N 5.534 126.715 121.223 -0.069 0.000 2.309 70 L HA 0.608 4.950 4.340 0.003 0.000 0.282 70 L C -0.133 176.611 176.870 -0.209 0.000 1.036 70 L CA 0.213 54.941 54.840 -0.188 0.000 0.806 70 L CB 1.526 43.416 42.059 -0.282 0.000 1.220 70 L HN 0.579 nan 8.230 nan 0.000 0.429 71 N N 4.050 122.607 118.700 -0.238 0.000 2.576 71 N HA 0.290 5.032 4.740 0.003 0.000 0.269 71 N C -1.456 173.899 175.510 -0.258 0.000 1.058 71 N CA -0.284 52.719 53.050 -0.078 0.000 0.860 71 N CB 2.153 40.685 38.487 0.076 0.000 1.249 71 N HN 0.247 nan 8.380 nan 0.000 0.525 72 V N 1.488 121.139 119.914 -0.438 0.000 2.406 72 V HA 0.495 4.617 4.120 0.003 0.000 0.272 72 V C 0.539 176.438 176.094 -0.325 0.000 1.043 72 V CA -0.780 61.122 62.300 -0.665 0.000 0.915 72 V CB 1.081 32.444 31.823 -0.766 0.000 0.988 72 V HN 0.618 nan 8.190 nan 0.000 0.466 73 A N 5.280 127.693 122.820 -0.679 0.000 2.301 73 A HA 0.743 5.065 4.320 0.003 0.000 0.298 73 A C -0.499 176.992 177.584 -0.156 0.000 1.185 73 A CA -0.406 51.185 52.037 -0.742 0.000 0.830 73 A CB 0.878 18.872 19.000 -1.677 0.000 1.112 73 A HN 0.688 nan 8.150 nan 0.000 0.508 74 V N 2.613 122.567 119.914 0.066 0.000 2.407 74 V HA 0.620 4.741 4.120 0.003 0.000 0.291 74 V C 0.307 176.514 176.094 0.189 0.000 1.018 74 V CA -0.244 62.171 62.300 0.191 0.000 0.842 74 V CB 1.286 33.278 31.823 0.282 0.000 0.996 74 V HN 1.011 nan 8.190 nan 0.000 0.426 75 T N 2.812 117.490 114.554 0.207 0.000 2.907 75 T HA 0.937 5.288 4.350 0.003 0.000 0.290 75 T C -0.271 174.531 174.700 0.171 0.000 1.066 75 T CA 0.278 62.508 62.100 0.217 0.000 1.012 75 T CB 1.899 70.942 68.868 0.290 0.000 1.184 75 T HN 1.485 nan 8.240 nan 0.000 0.522 76 G N 1.346 110.229 108.800 0.139 0.000 2.345 76 G HA2 0.263 4.225 3.960 0.003 0.000 0.310 76 G HA3 0.263 4.225 3.960 0.003 0.000 0.310 76 G C -0.952 173.977 174.900 0.049 0.000 1.476 76 G CA -0.596 44.558 45.100 0.090 0.000 0.978 76 G HN 0.892 nan 8.290 nan 0.000 0.656 77 E N -0.502 119.707 120.200 0.014 0.000 2.468 77 E HA 0.316 4.668 4.350 0.003 0.000 0.263 77 E C 0.577 177.179 176.600 0.003 0.000 1.192 77 E CA 0.393 56.791 56.400 -0.005 0.000 1.016 77 E CB 0.314 29.998 29.700 -0.027 0.000 0.980 77 E HN 0.438 nan 8.360 nan 0.000 0.467 78 T N 1.527 116.080 114.554 -0.000 0.000 2.916 78 T HA 0.272 4.624 4.350 0.003 0.000 0.303 78 T C 0.727 175.424 174.700 -0.004 0.000 1.025 78 T CA 0.862 62.965 62.100 0.006 0.000 1.142 78 T CB 0.462 69.332 68.868 0.005 0.000 0.947 78 T HN 0.763 nan 8.240 nan 0.000 0.544 79 G N 2.471 111.272 108.800 0.001 0.000 2.168 79 G HA2 -0.309 3.652 3.960 0.003 0.000 0.257 79 G HA3 -0.309 3.652 3.960 0.003 0.000 0.257 79 G C 1.199 176.091 174.900 -0.014 0.000 0.997 79 G CA 0.743 45.839 45.100 -0.006 0.000 0.708 79 G HN 0.737 nan 8.290 nan 0.000 0.520 80 S N -0.802 114.890 115.700 -0.013 0.000 2.436 80 S HA 0.358 4.829 4.470 0.003 0.000 0.228 80 S C 2.040 176.630 174.600 -0.016 0.000 1.014 80 S CA 1.907 60.089 58.200 -0.031 0.000 0.950 80 S CB -0.209 62.969 63.200 -0.036 0.000 0.784 80 S HN 2.286 nan 8.310 nan 0.000 0.504 81 G N 0.609 109.414 108.800 0.010 0.000 2.148 81 G HA2 -0.120 3.842 3.960 0.003 0.000 0.120 81 G HA3 -0.120 3.842 3.960 0.003 0.000 0.120 81 G C 0.594 175.539 174.900 0.074 0.000 1.034 81 G CA 0.214 45.336 45.100 0.037 0.000 0.710 81 G HN 0.429 nan 8.290 nan 0.000 0.495 82 K N 0.538 120.975 120.400 0.061 0.000 2.026 82 K HA -0.015 4.307 4.320 0.003 0.000 0.208 82 K C 2.608 179.253 176.600 0.075 0.000 1.048 82 K CA 1.656 58.002 56.287 0.097 0.000 0.929 82 K CB -0.213 32.342 32.500 0.093 0.000 0.713 82 K HN 0.267 nan 8.250 nan 0.000 0.439 83 S N 0.832 116.531 115.700 -0.002 0.000 2.359 83 S HA -0.120 4.351 4.470 0.003 0.000 0.224 83 S C 2.109 176.645 174.600 -0.107 0.000 1.035 83 S CA 1.525 59.661 58.200 -0.107 0.000 1.018 83 S CB -0.161 62.973 63.200 -0.109 0.000 0.876 83 S HN 0.230 nan 8.310 nan 0.000 0.448 84 S N 0.905 116.590 115.700 -0.024 0.000 2.383 84 S HA -0.005 4.467 4.470 0.003 0.000 0.227 84 S C 1.512 176.129 174.600 0.029 0.000 1.026 84 S CA 0.835 59.025 58.200 -0.016 0.000 0.981 84 S CB -0.384 62.828 63.200 0.021 0.000 0.818 84 S HN 0.552 nan 8.310 nan 0.000 0.472 85 F N 2.333 122.261 119.950 -0.036 0.000 2.102 85 F HA -0.020 4.509 4.527 0.002 0.000 0.298 85 F C 1.878 177.597 175.800 -0.136 0.000 1.105 85 F CA 1.094 59.100 58.000 0.010 0.000 1.239 85 F CB -0.420 38.608 39.000 0.046 0.000 0.991 85 F HN 0.080 nan 8.300 nan 0.000 0.474 86 I N 0.455 120.942 120.570 -0.138 0.000 2.335 86 I HA -0.375 3.797 4.170 0.003 0.000 0.251 86 I C 1.824 177.590 176.117 -0.585 0.000 1.129 86 I CA 1.965 62.982 61.300 -0.473 0.000 1.402 86 I CB -0.592 37.221 38.000 -0.313 0.000 1.069 86 I HN 0.302 nan 8.210 nan 0.000 0.424 87 N N -0.685 117.783 118.700 -0.388 0.000 2.290 87 N HA -0.103 4.638 4.740 0.003 0.000 0.179 87 N C 1.667 176.996 175.510 -0.302 0.000 1.016 87 N CA 1.271 54.120 53.050 -0.334 0.000 0.871 87 N CB 0.076 38.413 38.487 -0.250 0.000 0.987 87 N HN 0.197 nan 8.380 nan 0.000 0.431 88 T N 1.575 115.968 114.554 -0.268 0.000 2.746 88 T HA -0.057 4.294 4.350 0.003 0.000 0.267 88 T C 1.733 176.287 174.700 -0.243 0.000 1.039 88 T CA 0.688 62.658 62.100 -0.217 0.000 1.142 88 T CB -0.079 68.713 68.868 -0.126 0.000 0.866 88 T HN 0.091 nan 8.240 nan 0.000 0.444 89 L N 0.921 121.903 121.223 -0.402 0.000 2.141 89 L HA 0.080 4.422 4.340 0.003 0.000 0.209 89 L C 2.261 178.995 176.870 -0.227 0.000 1.094 89 L CA 1.597 56.225 54.840 -0.354 0.000 0.763 89 L CB -0.888 40.804 42.059 -0.612 0.000 0.908 89 L HN 0.252 nan 8.230 nan 0.000 0.437 90 R N -0.364 119.926 120.500 -0.349 0.000 2.313 90 R HA 0.107 4.448 4.340 0.003 0.000 0.199 90 R C 1.029 177.152 176.300 -0.295 0.000 0.958 90 R CA 0.542 56.468 56.100 -0.290 0.000 1.047 90 R CB -0.195 29.901 30.300 -0.339 0.000 0.955 90 R HN 0.414 nan 8.270 nan 0.000 0.481 91 G N 2.544 111.221 108.800 -0.205 0.000 2.323 91 G HA2 -0.269 3.692 3.960 0.003 0.000 0.292 91 G HA3 -0.269 3.692 3.960 0.003 0.000 0.292 91 G C 0.060 174.855 174.900 -0.175 0.000 1.040 91 G CA 0.833 45.834 45.100 -0.166 0.000 0.942 91 G HN 0.522 nan 8.290 nan 0.000 0.506 92 I N -3.149 117.309 120.570 -0.187 0.000 2.802 92 I HA 0.844 5.015 4.170 0.003 0.000 0.298 92 I C 0.438 176.465 176.117 -0.149 0.000 1.176 92 I CA -1.019 60.184 61.300 -0.161 0.000 1.025 92 I CB 1.958 39.859 38.000 -0.166 0.000 1.243 92 I HN 0.248 nan 8.210 nan 0.000 0.424 93 G N 2.835 111.561 108.800 -0.122 0.000 2.467 93 G HA2 0.125 4.087 3.960 0.003 0.000 0.257 93 G HA3 0.125 4.087 3.960 0.003 0.000 0.257 93 G C 0.419 175.255 174.900 -0.106 0.000 1.227 93 G CA -0.615 44.420 45.100 -0.108 0.000 0.835 93 G HN 0.829 nan 8.290 nan 0.000 0.556 94 N N 0.789 119.429 118.700 -0.099 0.000 2.405 94 N HA -0.124 4.618 4.740 0.003 0.000 0.189 94 N C 1.474 176.938 175.510 -0.077 0.000 1.021 94 N CA 1.071 54.063 53.050 -0.096 0.000 0.891 94 N CB 0.305 38.745 38.487 -0.078 0.000 0.955 94 N HN 0.590 nan 8.380 nan 0.000 0.443 95 E N 1.039 121.198 120.200 -0.068 0.000 2.132 95 E HA 0.080 4.432 4.350 0.003 0.000 0.193 95 E C 0.447 177.015 176.600 -0.053 0.000 0.951 95 E CA 0.074 56.441 56.400 -0.054 0.000 0.843 95 E CB -0.369 29.303 29.700 -0.047 0.000 0.807 95 E HN 0.420 nan 8.360 nan 0.000 0.467 96 E N 2.000 122.163 120.200 -0.063 0.000 2.570 96 E HA -0.104 4.248 4.350 0.003 0.000 0.274 96 E C 0.140 176.709 176.600 -0.052 0.000 1.073 96 E CA 0.343 56.707 56.400 -0.061 0.000 1.005 96 E CB 0.153 29.807 29.700 -0.076 0.000 1.008 96 E HN 0.220 nan 8.360 nan 0.000 0.460 97 E N 0.583 120.758 120.200 -0.042 0.000 2.415 97 E HA 0.160 4.512 4.350 0.003 0.000 0.263 97 E C 0.771 177.354 176.600 -0.029 0.000 0.995 97 E CA 0.210 56.593 56.400 -0.028 0.000 0.915 97 E CB 0.485 30.172 29.700 -0.022 0.000 0.951 97 E HN 0.703 nan 8.360 nan 0.000 0.449 98 G N 1.943 110.737 108.800 -0.010 0.000 2.176 98 G HA2 -0.317 3.645 3.960 0.003 0.000 0.253 98 G HA3 -0.317 3.645 3.960 0.003 0.000 0.253 98 G C 0.457 175.355 174.900 -0.003 0.000 0.979 98 G CA -0.126 44.979 45.100 0.008 0.000 0.641 98 G HN 1.077 nan 8.290 nan 0.000 0.530 99 A N 0.330 123.120 122.820 -0.049 0.000 2.520 99 A HA 0.645 4.967 4.320 0.003 0.000 0.235 99 A C 1.201 178.702 177.584 -0.139 0.000 1.065 99 A CA 1.161 53.130 52.037 -0.113 0.000 0.764 99 A CB 0.361 19.295 19.000 -0.110 0.000 1.002 99 A HN 2.039 nan 8.150 nan 0.000 0.502 100 A N 2.527 125.138 122.820 -0.348 0.000 3.026 100 A HA 0.340 4.662 4.320 0.003 0.000 0.272 100 A C 0.819 178.219 177.584 -0.307 0.000 1.782 100 A CA -0.156 51.503 52.037 -0.630 0.000 1.451 100 A CB -0.876 17.314 19.000 -1.350 0.000 1.081 100 A HN 0.717 nan 8.150 nan 0.000 0.611 101 K N 1.033 121.355 120.400 -0.130 0.000 3.006 101 K HA 0.122 4.443 4.320 0.003 0.000 0.262 101 K C -0.317 176.266 176.600 -0.028 0.000 1.289 101 K CA 0.083 56.327 56.287 -0.072 0.000 1.245 101 K CB -0.618 31.859 32.500 -0.039 0.000 1.614 101 K HN 0.345 nan 8.250 nan 0.000 0.322 102 T N -1.798 112.733 114.554 -0.038 0.000 3.254 102 T HA 0.308 4.659 4.350 0.003 0.000 0.385 102 T C 1.087 175.796 174.700 0.015 0.000 1.528 102 T CA -0.703 61.410 62.100 0.021 0.000 1.212 102 T CB 1.322 70.236 68.868 0.076 0.000 1.145 102 T HN 0.325 nan 8.240 nan 0.000 0.631 103 G N 2.169 110.975 108.800 0.011 0.000 2.813 103 G HA2 0.008 3.969 3.960 0.003 0.000 0.208 103 G HA3 0.008 3.969 3.960 0.003 0.000 0.208 103 G C 0.799 175.715 174.900 0.026 0.000 1.395 103 G CA 0.934 46.040 45.100 0.010 0.000 0.849 103 G HN 1.235 nan 8.290 nan 0.000 0.617 104 V N 0.349 120.281 119.914 0.029 0.000 2.370 104 V HA 0.421 4.542 4.120 0.003 0.000 0.279 104 V C 1.543 177.666 176.094 0.048 0.000 1.280 104 V CA -0.341 61.981 62.300 0.036 0.000 1.392 104 V CB -0.142 31.696 31.823 0.025 0.000 1.464 104 V HN 0.294 nan 8.190 nan 0.000 0.525 105 V N 0.336 120.290 119.914 0.067 0.000 2.223 105 V HA -0.253 3.869 4.120 0.003 0.000 0.246 105 V C 1.836 177.973 176.094 0.073 0.000 1.045 105 V CA 1.905 64.256 62.300 0.085 0.000 1.004 105 V CB -1.231 30.673 31.823 0.135 0.000 0.641 105 V HN 0.774 nan 8.190 nan 0.000 0.457 106 E N -0.269 119.978 120.200 0.078 0.000 2.609 106 E HA -0.236 4.116 4.350 0.003 0.000 0.253 106 E C 1.106 177.738 176.600 0.054 0.000 1.237 106 E CA 1.164 57.601 56.400 0.062 0.000 0.720 106 E CB -1.832 27.896 29.700 0.046 0.000 1.300 106 E HN 1.002 nan 8.360 nan 0.000 0.420 107 V N -2.337 117.612 119.914 0.058 0.000 3.510 107 V HA 0.116 4.238 4.120 0.003 0.000 0.270 107 V C 0.751 176.874 176.094 0.048 0.000 1.201 107 V CA 0.971 63.300 62.300 0.048 0.000 1.166 107 V CB -0.501 31.351 31.823 0.048 0.000 0.825 107 V HN 0.262 nan 8.190 nan 0.000 0.484 108 T N -2.482 112.105 114.554 0.056 0.000 4.128 108 T HA 0.486 4.837 4.350 0.003 0.000 0.376 108 T C -0.630 174.108 174.700 0.064 0.000 1.109 108 T CA -0.563 61.571 62.100 0.056 0.000 1.087 108 T CB 0.875 69.772 68.868 0.049 0.000 1.190 108 T HN 0.018 nan 8.240 nan 0.000 0.473 109 M N 2.296 121.928 119.600 0.053 0.000 3.168 109 M HA 0.265 4.747 4.480 0.003 0.000 0.202 109 M C 0.427 176.760 176.300 0.056 0.000 1.310 109 M CA 0.329 55.653 55.300 0.040 0.000 1.302 109 M CB -0.698 31.897 32.600 -0.008 0.000 1.484 109 M HN 0.472 nan 8.290 nan 0.000 0.434 110 E N 1.388 121.638 120.200 0.082 0.000 2.239 110 E HA 0.383 4.734 4.350 0.003 0.000 0.261 110 E C 0.026 176.713 176.600 0.145 0.000 1.016 110 E CA -0.606 55.851 56.400 0.096 0.000 0.882 110 E CB 0.917 30.661 29.700 0.073 0.000 1.190 110 E HN 0.425 nan 8.360 nan 0.000 0.415 111 R N 1.209 121.813 120.500 0.172 0.000 2.438 111 R HA 0.270 4.612 4.340 0.003 0.000 0.287 111 R C -0.230 176.283 176.300 0.355 0.000 1.077 111 R CA -0.305 55.971 56.100 0.293 0.000 1.034 111 R CB 0.569 31.047 30.300 0.297 0.000 0.993 111 R HN 0.393 nan 8.270 nan 0.000 0.459 112 H N 4.257 123.493 119.070 0.277 0.000 2.589 112 H HA 0.428 4.985 4.556 0.002 0.000 0.335 112 H C -2.565 172.638 175.328 -0.208 0.000 1.019 112 H CA -2.459 53.603 56.048 0.024 0.000 1.213 112 H CB 2.268 32.022 29.762 -0.013 0.000 1.472 112 H HN 0.574 nan 8.280 nan 0.000 0.508 113 P HA 0.218 nan 4.420 nan 0.000 0.288 113 P C -1.414 175.465 177.300 -0.701 0.000 1.267 113 P CA -0.492 61.988 63.100 -1.034 0.000 0.815 113 P CB 1.358 32.124 31.700 -1.556 0.000 0.989 114 Y N 0.848 120.959 120.300 -0.315 0.000 2.333 114 Y HA 0.316 4.867 4.550 0.002 0.000 0.324 114 Y C 0.914 176.788 175.900 -0.043 0.000 1.033 114 Y CA -0.729 57.298 58.100 -0.123 0.000 1.224 114 Y CB 2.005 40.414 38.460 -0.085 0.000 1.120 114 Y HN 0.130 nan 8.280 nan 0.000 0.457 115 K N 1.432 121.874 120.400 0.071 0.000 2.180 115 K HA 0.084 4.405 4.320 0.003 0.000 0.251 115 K C -0.153 176.552 176.600 0.176 0.000 1.014 115 K CA -0.579 55.769 56.287 0.101 0.000 0.913 115 K CB 0.458 32.988 32.500 0.050 0.000 1.008 115 K HN 0.620 nan 8.250 nan 0.000 0.490 116 H N 2.247 121.397 119.070 0.133 0.000 2.620 116 H HA 0.076 4.634 4.556 0.004 0.000 0.313 116 H C -1.953 173.419 175.328 0.073 0.000 1.075 116 H CA -1.996 54.133 56.048 0.134 0.000 1.397 116 H CB 1.406 31.265 29.762 0.163 0.000 1.446 116 H HN 0.337 nan 8.280 nan 0.000 0.493 117 P HA -0.220 nan 4.420 nan 0.000 0.216 117 P C 0.174 177.512 177.300 0.062 0.000 1.167 117 P CA 2.322 65.363 63.100 -0.098 0.000 0.933 117 P CB 0.402 31.970 31.700 -0.219 0.000 0.793 118 N N -2.635 116.175 118.700 0.183 0.000 2.294 118 N HA 0.093 4.835 4.740 0.003 0.000 0.186 118 N C -0.155 175.517 175.510 0.269 0.000 1.107 118 N CA 0.155 53.330 53.050 0.208 0.000 0.884 118 N CB 0.327 38.908 38.487 0.157 0.000 1.030 118 N HN 0.028 nan 8.380 nan 0.000 0.482 119 I N 2.093 122.913 120.570 0.417 0.000 2.442 119 I HA 0.382 4.554 4.170 0.003 0.000 0.279 119 I C -2.331 173.881 176.117 0.159 0.000 1.081 119 I CA -2.512 58.881 61.300 0.154 0.000 1.197 119 I CB 0.273 38.134 38.000 -0.232 0.000 1.394 119 I HN -0.187 nan 8.210 nan 0.000 0.488 120 P HA 0.195 nan 4.420 nan 0.000 0.291 120 P C 0.628 177.980 177.300 0.087 0.000 1.287 120 P CA 0.145 63.315 63.100 0.116 0.000 0.767 120 P CB 0.490 32.243 31.700 0.089 0.000 1.290 121 N N -4.611 114.129 118.700 0.067 0.000 2.951 121 N HA -0.137 4.604 4.740 0.003 0.000 0.213 121 N C -0.785 174.740 175.510 0.025 0.000 0.877 121 N CA 0.930 54.010 53.050 0.051 0.000 1.042 121 N CB -1.433 37.092 38.487 0.063 0.000 1.005 121 N HN 0.111 nan 8.380 nan 0.000 0.604 122 V N 2.023 121.960 119.914 0.037 0.000 2.357 122 V HA 0.542 4.663 4.120 0.003 0.000 0.284 122 V C 0.119 176.188 176.094 -0.042 0.000 1.018 122 V CA -0.567 61.722 62.300 -0.019 0.000 0.841 122 V CB 2.058 33.930 31.823 0.082 0.000 0.991 122 V HN -0.006 nan 8.190 nan 0.000 0.437 123 V N 5.560 125.357 119.914 -0.195 0.000 2.525 123 V HA 0.533 4.655 4.120 0.003 0.000 0.299 123 V C -0.699 175.199 176.094 -0.327 0.000 1.034 123 V CA -0.603 61.593 62.300 -0.174 0.000 0.863 123 V CB 1.652 33.404 31.823 -0.119 0.000 0.999 123 V HN 0.623 nan 8.190 nan 0.000 0.423 124 F N 2.694 122.606 119.950 -0.063 0.000 2.399 124 F HA 0.618 5.147 4.527 0.003 0.000 0.334 124 F C -0.292 175.466 175.800 -0.070 0.000 1.097 124 F CA -0.447 57.561 58.000 0.014 0.000 1.076 124 F CB 1.311 40.349 39.000 0.063 0.000 1.162 124 F HN 0.406 nan 8.300 nan 0.000 0.495 125 W N 2.271 123.691 121.300 0.200 0.000 2.532 125 W HA 0.280 4.942 4.660 0.004 0.000 0.321 125 W C -0.525 176.102 176.519 0.180 0.000 1.037 125 W CA -0.752 56.700 57.345 0.178 0.000 1.220 125 W CB 1.050 30.553 29.460 0.071 0.000 1.361 125 W HN 0.267 nan 8.180 nan 0.000 0.468 126 D N 3.940 124.616 120.400 0.460 0.000 2.365 126 D HA 0.222 4.864 4.640 0.003 0.000 0.237 126 D C -0.735 175.761 176.300 0.326 0.000 1.190 126 D CA 0.070 54.285 54.000 0.359 0.000 0.867 126 D CB 0.634 41.675 40.800 0.401 0.000 1.050 126 D HN 0.309 nan 8.370 nan 0.000 0.491 127 L N 5.324 126.701 121.223 0.256 0.000 2.289 127 L HA 0.361 4.703 4.340 0.003 0.000 0.285 127 L C -2.043 174.969 176.870 0.237 0.000 1.049 127 L CA -1.964 53.019 54.840 0.238 0.000 0.804 127 L CB 1.636 43.821 42.059 0.210 0.000 1.195 127 L HN 0.151 nan 8.230 nan 0.000 0.428 128 P HA 0.004 nan 4.420 nan 0.000 0.267 128 P C 0.262 177.677 177.300 0.191 0.000 1.209 128 P CA -0.061 63.142 63.100 0.172 0.000 0.763 128 P CB 0.572 32.350 31.700 0.129 0.000 0.816 129 G N 3.129 111.987 108.800 0.097 0.000 2.460 129 G HA2 -0.152 3.810 3.960 0.003 0.000 0.230 129 G HA3 -0.152 3.810 3.960 0.003 0.000 0.230 129 G C 1.111 175.934 174.900 -0.128 0.000 1.248 129 G CA -0.349 44.761 45.100 0.017 0.000 0.863 129 G HN 0.666 nan 8.290 nan 0.000 0.549 130 I N 1.575 121.912 120.570 -0.389 0.000 2.454 130 I HA -0.062 4.109 4.170 0.003 0.000 0.254 130 I C 2.313 178.223 176.117 -0.344 0.000 1.156 130 I CA 1.482 62.325 61.300 -0.761 0.000 1.433 130 I CB -0.070 37.384 38.000 -0.911 0.000 1.082 130 I HN 0.540 nan 8.210 nan 0.000 0.432 131 G N -0.636 108.046 108.800 -0.198 0.000 2.956 131 G HA2 -0.079 3.883 3.960 0.003 0.000 0.207 131 G HA3 -0.079 3.883 3.960 0.003 0.000 0.207 131 G C 1.141 175.990 174.900 -0.084 0.000 1.162 131 G CA 0.438 45.469 45.100 -0.115 0.000 0.796 131 G HN 0.438 nan 8.290 nan 0.000 0.527 132 S N -0.116 115.524 115.700 -0.100 0.000 2.554 132 S HA 0.208 4.679 4.470 0.003 0.000 0.226 132 S C 0.488 175.021 174.600 -0.111 0.000 0.980 132 S CA 0.099 58.256 58.200 -0.070 0.000 0.939 132 S CB 0.539 63.715 63.200 -0.041 0.000 0.832 132 S HN 0.536 nan 8.310 nan 0.000 0.486 133 T N -0.654 113.800 114.554 -0.166 0.000 2.933 133 T HA 0.381 4.733 4.350 0.003 0.000 0.305 133 T C -0.449 174.248 174.700 -0.006 0.000 1.092 133 T CA -0.947 60.994 62.100 -0.266 0.000 1.008 133 T CB 1.056 69.371 68.868 -0.923 0.000 1.102 133 T HN -0.119 nan 8.240 nan 0.000 0.469 134 N N 0.797 119.651 118.700 0.256 0.000 2.471 134 N HA 0.213 4.955 4.740 0.003 0.000 0.205 134 N C -0.728 175.067 175.510 0.475 0.000 1.251 134 N CA -0.079 53.150 53.050 0.298 0.000 0.843 134 N CB -0.434 38.193 38.487 0.233 0.000 1.044 134 N HN 0.614 nan 8.380 nan 0.000 0.461 135 F N 0.688 120.674 119.950 0.060 0.000 2.404 135 F HA 0.367 4.896 4.527 0.003 0.000 0.345 135 F C -1.753 174.082 175.800 0.059 0.000 1.110 135 F CA -2.728 55.325 58.000 0.088 0.000 1.130 135 F CB 0.869 39.977 39.000 0.179 0.000 1.129 135 F HN -0.150 nan 8.300 nan 0.000 0.500 136 P HA 0.146 nan 4.420 nan 0.000 0.274 136 P C -2.081 175.300 177.300 0.135 0.000 1.237 136 P CA -1.194 61.978 63.100 0.119 0.000 0.793 136 P CB 0.343 32.086 31.700 0.071 0.000 0.977 137 P HA -0.269 nan 4.420 nan 0.000 0.219 137 P C 0.655 178.015 177.300 0.100 0.000 1.151 137 P CA 1.684 64.820 63.100 0.059 0.000 0.850 137 P CB 0.010 31.709 31.700 -0.002 0.000 0.784 138 D N -2.019 118.424 120.400 0.071 0.000 2.232 138 D HA -0.045 4.597 4.640 0.003 0.000 0.220 138 D C 1.854 178.209 176.300 0.092 0.000 0.982 138 D CA 1.388 55.408 54.000 0.033 0.000 0.892 138 D CB -0.853 39.946 40.800 -0.001 0.000 1.040 138 D HN 0.101 nan 8.370 nan 0.000 0.463 139 T N 1.070 115.694 114.554 0.116 0.000 2.685 139 T HA -0.252 4.099 4.350 0.003 0.000 0.268 139 T C 1.821 176.684 174.700 0.271 0.000 1.034 139 T CA 1.310 63.486 62.100 0.127 0.000 1.149 139 T CB -0.670 68.232 68.868 0.058 0.000 0.860 139 T HN 0.180 nan 8.240 nan 0.000 0.449 140 Y N 1.890 122.336 120.300 0.244 0.000 2.053 140 Y HA -0.177 4.375 4.550 0.002 0.000 0.277 140 Y C 2.017 178.040 175.900 0.206 0.000 1.159 140 Y CA 1.279 59.547 58.100 0.279 0.000 1.125 140 Y CB -0.705 37.847 38.460 0.154 0.000 0.969 140 Y HN 0.158 nan 8.280 nan 0.000 0.492 141 L N 0.043 121.299 121.223 0.054 0.000 2.362 141 L HA -0.138 4.204 4.340 0.003 0.000 0.219 141 L C 2.471 179.421 176.870 0.134 0.000 1.134 141 L CA 0.985 55.822 54.840 -0.005 0.000 0.807 141 L CB -0.439 41.602 42.059 -0.031 0.000 0.927 141 L HN 0.272 nan 8.230 nan 0.000 0.447 142 E N 0.325 120.606 120.200 0.135 0.000 2.051 142 E HA -0.122 4.230 4.350 0.003 0.000 0.189 142 E C 2.108 178.781 176.600 0.122 0.000 0.979 142 E CA 0.816 57.333 56.400 0.195 0.000 0.803 142 E CB 0.206 29.996 29.700 0.150 0.000 0.761 142 E HN 0.316 nan 8.360 nan 0.000 0.451 143 K N 0.171 120.635 120.400 0.107 0.000 2.097 143 K HA -0.017 4.305 4.320 0.003 0.000 0.205 143 K C 1.874 178.478 176.600 0.006 0.000 1.050 143 K CA 0.676 57.028 56.287 0.108 0.000 0.938 143 K CB -0.125 32.548 32.500 0.288 0.000 0.718 143 K HN 0.178 nan 8.250 nan 0.000 0.442 144 M N 0.765 120.314 119.600 -0.085 0.000 2.595 144 M HA 0.018 4.499 4.480 0.003 0.000 0.248 144 M C -0.162 176.045 176.300 -0.155 0.000 1.119 144 M CA 0.550 55.772 55.300 -0.130 0.000 1.079 144 M CB -0.547 31.877 32.600 -0.294 0.000 1.472 144 M HN 0.107 nan 8.290 nan 0.000 0.501 145 K N 0.198 120.455 120.400 -0.239 0.000 3.239 145 K HA -0.213 4.109 4.320 0.003 0.000 0.270 145 K C 0.581 176.625 176.600 -0.927 0.000 1.049 145 K CA 0.392 56.217 56.287 -0.769 0.000 0.769 145 K CB -2.649 29.296 32.500 -0.924 0.000 1.305 145 K HN 0.454 nan 8.250 nan 0.000 0.469 146 F N -0.069 119.696 119.950 -0.308 0.000 2.184 146 F HA -0.348 4.180 4.527 0.003 0.000 0.301 146 F C 1.922 177.687 175.800 -0.060 0.000 1.076 146 F CA 1.469 59.555 58.000 0.144 0.000 1.295 146 F CB -0.831 38.315 39.000 0.244 0.000 1.026 146 F HN 0.359 nan 8.300 nan 0.000 0.494 147 Y N 0.177 119.550 120.300 -1.546 0.000 2.569 147 Y HA 0.091 4.643 4.550 0.003 0.000 0.293 147 Y C 1.740 177.227 175.900 -0.688 0.000 1.144 147 Y CA 0.670 58.026 58.100 -1.241 0.000 1.321 147 Y CB -1.618 36.239 38.460 -1.005 0.000 0.982 147 Y HN 0.342 nan 8.280 nan 0.000 0.558 148 E N -0.535 119.064 120.200 -1.001 0.000 2.479 148 E HA 0.099 4.450 4.350 0.003 0.000 0.193 148 E C -0.804 175.288 176.600 -0.847 0.000 1.049 148 E CA -0.210 55.673 56.400 -0.861 0.000 0.870 148 E CB 0.096 29.098 29.700 -1.164 0.000 0.944 148 E HN 0.536 nan 8.360 nan 0.000 0.492 149 Y N -0.400 119.667 120.300 -0.389 0.000 2.409 149 Y HA 0.173 4.725 4.550 0.002 0.000 0.339 149 Y C 1.049 176.784 175.900 -0.275 0.000 1.033 149 Y CA -1.155 56.685 58.100 -0.434 0.000 1.094 149 Y CB 1.247 39.242 38.460 -0.775 0.000 1.210 149 Y HN -0.150 nan 8.280 nan 0.000 0.456 150 D N 1.786 122.100 120.400 -0.143 0.000 2.137 150 D HA -0.039 4.603 4.640 0.003 0.000 0.202 150 D C -0.120 176.250 176.300 0.116 0.000 0.970 150 D CA 1.628 55.596 54.000 -0.054 0.000 0.837 150 D CB 0.229 40.942 40.800 -0.145 0.000 0.981 150 D HN 0.416 nan 8.370 nan 0.000 0.475 151 F N -1.745 118.162 119.950 -0.072 0.000 2.711 151 F HA 0.592 5.121 4.527 0.003 0.000 0.313 151 F C -1.704 174.027 175.800 -0.115 0.000 1.141 151 F CA -1.669 56.375 58.000 0.073 0.000 0.941 151 F CB 0.683 39.804 39.000 0.201 0.000 1.349 151 F HN -0.396 nan 8.300 nan 0.000 0.464 152 F N 2.395 122.644 119.950 0.499 0.000 2.495 152 F HA 0.634 5.162 4.527 0.003 0.000 0.327 152 F C -0.470 175.589 175.800 0.433 0.000 1.103 152 F CA -1.046 57.146 58.000 0.319 0.000 0.949 152 F CB 1.945 41.077 39.000 0.219 0.000 1.142 152 F HN 0.237 nan 8.300 nan 0.000 0.457 153 I N 5.057 125.898 120.570 0.451 0.000 2.330 153 I HA 0.295 4.466 4.170 0.003 0.000 0.286 153 I C -0.179 176.088 176.117 0.251 0.000 1.025 153 I CA -0.437 61.056 61.300 0.320 0.000 1.197 153 I CB 0.911 39.022 38.000 0.185 0.000 1.358 153 I HN 0.496 nan 8.210 nan 0.000 0.467 154 I N 7.371 128.117 120.570 0.293 0.000 2.291 154 I HA 0.307 4.479 4.170 0.003 0.000 0.292 154 I C 0.232 176.591 176.117 0.404 0.000 1.064 154 I CA -0.184 61.328 61.300 0.354 0.000 1.269 154 I CB 0.644 38.900 38.000 0.426 0.000 1.418 154 I HN 0.320 nan 8.210 nan 0.000 0.485 155 I N 5.363 126.063 120.570 0.216 0.000 2.392 155 I HA 0.347 4.518 4.170 0.003 0.000 0.295 155 I C 0.192 176.289 176.117 -0.033 0.000 0.985 155 I CA -0.164 61.184 61.300 0.081 0.000 1.221 155 I CB 1.833 39.807 38.000 -0.043 0.000 1.366 155 I HN 0.466 nan 8.210 nan 0.000 0.467 156 S N 3.373 118.894 115.700 -0.299 0.000 2.548 156 S HA 0.661 5.133 4.470 0.003 0.000 0.276 156 S C 0.323 174.666 174.600 -0.428 0.000 1.129 156 S CA -0.163 57.733 58.200 -0.507 0.000 0.931 156 S CB 1.870 64.374 63.200 -1.159 0.000 1.068 156 S HN 0.709 nan 8.310 nan 0.000 0.480 157 A N 3.142 125.801 122.820 -0.267 0.000 1.903 157 A HA 0.153 4.475 4.320 0.003 0.000 0.213 157 A C 1.857 179.330 177.584 -0.186 0.000 1.185 157 A CA 1.723 53.652 52.037 -0.180 0.000 0.628 157 A CB -1.347 17.586 19.000 -0.111 0.000 0.830 157 A HN 0.985 nan 8.150 nan 0.000 0.446 158 T N -0.827 113.607 114.554 -0.200 0.000 3.875 158 T HA 0.055 4.407 4.350 0.003 0.000 0.189 158 T C 1.149 175.743 174.700 -0.176 0.000 0.742 158 T CA 0.975 62.983 62.100 -0.154 0.000 2.566 158 T CB -0.193 68.602 68.868 -0.123 0.000 1.859 158 T HN 0.388 nan 8.240 nan 0.000 0.318 159 R N 0.681 121.093 120.500 -0.147 0.000 2.659 159 R HA 0.344 4.685 4.340 0.003 0.000 0.418 159 R C -0.969 175.357 176.300 0.042 0.000 1.076 159 R CA -0.724 55.349 56.100 -0.046 0.000 1.093 159 R CB -1.281 28.995 30.300 -0.040 0.000 1.400 159 R HN 0.588 nan 8.270 nan 0.000 0.583 160 F N 0.547 120.389 119.950 -0.179 0.000 2.135 160 F HA -0.218 4.311 4.527 0.003 0.000 0.500 160 F C 0.076 175.746 175.800 -0.217 0.000 1.270 160 F CA 0.413 58.288 58.000 -0.208 0.000 1.604 160 F CB -0.343 38.420 39.000 -0.395 0.000 2.638 160 F HN 0.009 nan 8.300 nan 0.000 0.715 161 K N 2.528 122.942 120.400 0.022 0.000 2.267 161 K HA 0.367 4.688 4.320 0.003 0.000 0.236 161 K C 1.065 177.650 176.600 -0.025 0.000 1.030 161 K CA -0.733 55.538 56.287 -0.027 0.000 0.930 161 K CB 0.990 33.473 32.500 -0.027 0.000 1.182 161 K HN 0.655 nan 8.250 nan 0.000 0.474 162 K N 1.002 121.379 120.400 -0.039 0.000 2.026 162 K HA -0.155 4.167 4.320 0.003 0.000 0.208 162 K C 1.315 177.906 176.600 -0.014 0.000 1.048 162 K CA 1.442 57.707 56.287 -0.036 0.000 0.929 162 K CB 0.000 32.478 32.500 -0.036 0.000 0.713 162 K HN 0.367 nan 8.250 nan 0.000 0.439 163 N N 1.535 120.225 118.700 -0.017 0.000 2.091 163 N HA -0.210 4.532 4.740 0.003 0.000 0.193 163 N C 1.264 176.785 175.510 0.018 0.000 1.021 163 N CA 1.783 54.818 53.050 -0.025 0.000 0.862 163 N CB -0.468 37.989 38.487 -0.050 0.000 1.018 163 N HN 0.358 nan 8.380 nan 0.000 0.429 164 D N 0.933 121.386 120.400 0.088 0.000 2.123 164 D HA -0.112 4.530 4.640 0.003 0.000 0.196 164 D C 2.077 178.515 176.300 0.229 0.000 0.992 164 D CA 0.788 54.923 54.000 0.224 0.000 0.833 164 D CB -0.290 40.752 40.800 0.403 0.000 0.954 164 D HN 0.259 nan 8.370 nan 0.000 0.455 165 I N 1.569 122.220 120.570 0.136 0.000 2.252 165 I HA -0.186 3.986 4.170 0.003 0.000 0.245 165 I C 1.829 177.960 176.117 0.024 0.000 1.102 165 I CA 1.074 62.448 61.300 0.122 0.000 1.385 165 I CB -0.362 37.676 38.000 0.064 0.000 1.064 165 I HN -0.160 nan 8.210 nan 0.000 0.414 166 D N 0.490 120.888 120.400 -0.003 0.000 2.218 166 D HA -0.121 4.520 4.640 0.003 0.000 0.204 166 D C 2.353 178.613 176.300 -0.068 0.000 0.976 166 D CA 1.275 55.252 54.000 -0.038 0.000 0.853 166 D CB -0.120 40.659 40.800 -0.035 0.000 0.939 166 D HN 0.345 nan 8.370 nan 0.000 0.481 167 I N 1.127 121.662 120.570 -0.058 0.000 2.193 167 I HA -0.207 3.965 4.170 0.003 0.000 0.240 167 I C 2.565 178.545 176.117 -0.229 0.000 1.084 167 I CA 0.884 62.130 61.300 -0.090 0.000 1.365 167 I CB -0.284 37.702 38.000 -0.023 0.000 1.064 167 I HN -0.088 nan 8.210 nan 0.000 0.410 168 A N 1.147 123.792 122.820 -0.292 0.000 1.892 168 A HA -0.261 4.060 4.320 0.003 0.000 0.218 168 A C 2.318 179.562 177.584 -0.567 0.000 1.188 168 A CA 1.903 53.508 52.037 -0.719 0.000 0.631 168 A CB -0.573 17.862 19.000 -0.941 0.000 0.822 168 A HN 0.336 nan 8.150 nan 0.000 0.447 169 K N -0.479 119.737 120.400 -0.307 0.000 2.032 169 K HA -0.123 4.198 4.320 0.003 0.000 0.209 169 K C 2.287 178.782 176.600 -0.175 0.000 1.048 169 K CA 1.284 57.456 56.287 -0.192 0.000 0.927 169 K CB -0.372 32.065 32.500 -0.105 0.000 0.712 169 K HN 0.460 nan 8.250 nan 0.000 0.441 170 A N 1.200 123.911 122.820 -0.182 0.000 1.969 170 A HA -0.113 4.208 4.320 0.003 0.000 0.218 170 A C 2.072 179.509 177.584 -0.244 0.000 1.169 170 A CA 1.181 53.106 52.037 -0.187 0.000 0.635 170 A CB -0.491 18.412 19.000 -0.162 0.000 0.810 170 A HN 0.182 nan 8.150 nan 0.000 0.445 171 I N 0.329 120.723 120.570 -0.294 0.000 2.286 171 I HA -0.198 3.974 4.170 0.003 0.000 0.245 171 I C 2.860 178.931 176.117 -0.077 0.000 1.104 171 I CA 1.430 62.560 61.300 -0.282 0.000 1.397 171 I CB -0.258 37.467 38.000 -0.458 0.000 1.072 171 I HN 0.487 nan 8.210 nan 0.000 0.417 172 S N 0.832 116.489 115.700 -0.072 0.000 2.402 172 S HA -0.140 4.332 4.470 0.003 0.000 0.229 172 S C 2.001 176.619 174.600 0.029 0.000 1.021 172 S CA 0.819 59.056 58.200 0.061 0.000 0.974 172 S CB -0.316 62.932 63.200 0.080 0.000 0.800 172 S HN 0.274 nan 8.310 nan 0.000 0.484 173 M N 0.535 120.116 119.600 -0.031 0.000 2.549 173 M HA 0.182 4.664 4.480 0.003 0.000 0.260 173 M C 0.778 177.076 176.300 -0.003 0.000 1.076 173 M CA 0.907 56.191 55.300 -0.027 0.000 1.090 173 M CB -0.983 31.577 32.600 -0.066 0.000 1.418 173 M HN 0.361 nan 8.290 nan 0.000 0.486 174 M N -0.087 119.524 119.600 0.018 0.000 2.383 174 M HA 0.128 4.609 4.480 0.003 0.000 0.247 174 M C 1.051 177.471 176.300 0.200 0.000 1.117 174 M CA 0.129 55.507 55.300 0.130 0.000 0.995 174 M CB -0.420 32.293 32.600 0.187 0.000 1.480 174 M HN 0.240 nan 8.290 nan 0.000 0.485 175 K N 0.546 121.030 120.400 0.140 0.000 3.495 175 K HA -0.192 4.130 4.320 0.003 0.000 0.315 175 K C -0.665 176.043 176.600 0.180 0.000 1.301 175 K CA 1.150 57.521 56.287 0.140 0.000 0.985 175 K CB -1.347 31.229 32.500 0.127 0.000 1.244 175 K HN 0.277 nan 8.250 nan 0.000 0.433 176 K N 1.583 122.129 120.400 0.244 0.000 2.126 176 K HA 0.225 4.547 4.320 0.003 0.000 0.257 176 K C 0.514 177.292 176.600 0.296 0.000 1.007 176 K CA -0.407 56.074 56.287 0.324 0.000 0.928 176 K CB 0.597 33.404 32.500 0.513 0.000 1.013 176 K HN 0.135 nan 8.250 nan 0.000 0.473 177 E N 1.429 121.812 120.200 0.304 0.000 2.343 177 E HA 0.316 4.668 4.350 0.003 0.000 0.269 177 E C -0.429 176.324 176.600 0.256 0.000 1.047 177 E CA -0.228 56.245 56.400 0.122 0.000 0.874 177 E CB 0.601 30.382 29.700 0.135 0.000 1.033 177 E HN 0.397 nan 8.360 nan 0.000 0.409 178 F N 0.223 120.035 119.950 -0.230 0.000 2.619 178 F HA 0.586 5.114 4.527 0.003 0.000 0.308 178 F C -1.719 173.698 175.800 -0.639 0.000 1.097 178 F CA -1.141 56.754 58.000 -0.174 0.000 0.953 178 F CB 0.936 39.794 39.000 -0.237 0.000 1.287 178 F HN 0.168 nan 8.300 nan 0.000 0.446 179 Y N 1.869 122.146 120.300 -0.037 0.000 2.406 179 Y HA 0.557 5.109 4.550 0.003 0.000 0.340 179 Y C -1.241 174.671 175.900 0.020 0.000 0.975 179 Y CA -1.604 56.429 58.100 -0.113 0.000 1.056 179 Y CB 1.977 40.345 38.460 -0.153 0.000 1.210 179 Y HN 0.613 nan 8.280 nan 0.000 0.448 180 F N 2.905 123.107 119.950 0.421 0.000 2.390 180 F HA 0.491 5.020 4.527 0.002 0.000 0.361 180 F C -0.177 175.967 175.800 0.575 0.000 1.124 180 F CA -0.793 57.450 58.000 0.404 0.000 1.149 180 F CB 0.694 39.684 39.000 -0.016 0.000 1.160 180 F HN 0.091 nan 8.300 nan 0.000 0.501 181 V N 5.078 125.419 119.914 0.712 0.000 2.417 181 V HA 0.432 4.554 4.120 0.003 0.000 0.291 181 V C -0.083 176.250 176.094 0.398 0.000 1.024 181 V CA -0.865 61.702 62.300 0.445 0.000 0.861 181 V CB 1.576 33.418 31.823 0.032 0.000 0.985 181 V HN 0.521 nan 8.190 nan 0.000 0.436 182 R N 3.688 124.392 120.500 0.340 0.000 2.239 182 R HA 0.443 4.785 4.340 0.003 0.000 0.332 182 R C 0.090 176.431 176.300 0.068 0.000 0.988 182 R CA -0.142 56.031 56.100 0.122 0.000 0.859 182 R CB 1.288 31.710 30.300 0.204 0.000 1.148 182 R HN 0.943 nan 8.270 nan 0.000 0.482 183 T N -0.169 114.384 114.554 -0.001 0.000 2.852 183 T HA 0.325 4.676 4.350 0.003 0.000 0.281 183 T C 0.304 174.992 174.700 -0.019 0.000 0.993 183 T CA -0.570 61.547 62.100 0.029 0.000 0.933 183 T CB 0.812 69.705 68.868 0.041 0.000 1.187 183 T HN 0.605 nan 8.240 nan 0.000 0.559 184 K N -0.513 119.883 120.400 -0.006 0.000 3.209 184 K HA -0.185 4.137 4.320 0.003 0.000 0.289 184 K C 1.313 177.872 176.600 -0.068 0.000 1.191 184 K CA 0.591 56.859 56.287 -0.032 0.000 0.851 184 K CB -2.135 30.342 32.500 -0.038 0.000 1.242 184 K HN 0.666 nan 8.250 nan 0.000 0.480 185 V N -1.076 118.768 119.914 -0.116 0.000 2.490 185 V HA -0.280 3.842 4.120 0.003 0.000 0.250 185 V C 2.292 178.284 176.094 -0.170 0.000 1.061 185 V CA 2.125 64.312 62.300 -0.188 0.000 1.064 185 V CB -0.403 31.195 31.823 -0.374 0.000 0.670 185 V HN 0.438 nan 8.190 nan 0.000 0.461 186 D N 1.082 121.401 120.400 -0.135 0.000 2.144 186 D HA -0.210 4.432 4.640 0.003 0.000 0.200 186 D C 2.142 178.424 176.300 -0.030 0.000 0.978 186 D CA 1.679 55.651 54.000 -0.048 0.000 0.833 186 D CB -0.277 40.526 40.800 0.005 0.000 0.961 186 D HN 0.560 nan 8.370 nan 0.000 0.470 187 S N -0.359 115.319 115.700 -0.036 0.000 2.607 187 S HA -0.068 4.403 4.470 0.003 0.000 0.224 187 S C 0.527 175.109 174.600 -0.030 0.000 0.969 187 S CA 0.331 58.514 58.200 -0.027 0.000 0.927 187 S CB -0.176 63.008 63.200 -0.027 0.000 0.772 187 S HN 0.068 nan 8.310 nan 0.000 0.533 188 D N -0.127 120.250 120.400 -0.038 0.000 2.469 188 D HA 0.300 4.942 4.640 0.003 0.000 0.213 188 D C 0.809 177.095 176.300 -0.023 0.000 1.135 188 D CA -0.062 53.917 54.000 -0.034 0.000 0.834 188 D CB 0.456 41.229 40.800 -0.045 0.000 1.009 188 D HN 0.358 nan 8.370 nan 0.000 0.507 189 I N 0.051 120.611 120.570 -0.017 0.000 3.939 189 I HA 0.009 4.181 4.170 0.003 0.000 0.313 189 I C 1.113 177.233 176.117 0.006 0.000 1.274 189 I CA 0.784 62.086 61.300 0.002 0.000 1.301 189 I CB 0.335 38.347 38.000 0.021 0.000 1.105 189 I HN -0.109 nan 8.210 nan 0.000 0.427 190 T N -1.738 112.815 114.554 -0.001 0.000 3.327 190 T HA 0.285 4.636 4.350 0.003 0.000 0.241 190 T C 0.540 175.238 174.700 -0.004 0.000 0.907 190 T CA -0.202 61.898 62.100 -0.001 0.000 0.931 190 T CB -0.635 68.231 68.868 -0.004 0.000 1.112 190 T HN 0.214 nan 8.240 nan 0.000 0.589 191 N N 0.352 119.050 118.700 -0.003 0.000 1.899 191 N HA 0.031 4.772 4.740 0.003 0.000 0.223 191 N C -0.100 175.409 175.510 -0.002 0.000 1.411 191 N CA -0.089 52.959 53.050 -0.005 0.000 0.737 191 N CB 1.001 39.482 38.487 -0.009 0.000 1.100 191 N HN 0.405 nan 8.380 nan 0.000 0.527 192 E N 0.365 120.566 120.200 0.002 0.000 3.029 192 E HA 0.326 4.678 4.350 0.003 0.000 0.196 192 E C -0.563 176.043 176.600 0.009 0.000 0.973 192 E CA -0.107 56.297 56.400 0.005 0.000 1.242 192 E CB 1.408 31.112 29.700 0.007 0.000 1.056 192 E HN 0.171 nan 8.360 nan 0.000 0.469 193 A N 1.216 124.041 122.820 0.008 0.000 2.763 193 A HA 0.586 4.908 4.320 0.003 0.000 0.325 193 A C 0.259 177.847 177.584 0.006 0.000 1.209 193 A CA 0.416 52.459 52.037 0.010 0.000 0.764 193 A CB -0.531 18.476 19.000 0.012 0.000 1.120 193 A HN 0.253 nan 8.150 nan 0.000 0.463 203 E N 1.217 121.455 120.200 0.064 0.000 2.901 203 E HA -0.057 4.294 4.350 0.003 0.000 0.284 203 E C -0.115 176.513 176.600 0.048 0.000 1.473 203 E CA -0.006 56.423 56.400 0.049 0.000 1.292 203 E CB 0.096 29.818 29.700 0.037 0.000 1.013 203 E HN 0.435 nan 8.360 nan 0.000 0.654 204 K N -0.279 120.143 120.400 0.037 0.000 2.640 204 K HA -0.071 4.251 4.320 0.003 0.000 0.193 204 K C 1.520 178.138 176.600 0.030 0.000 1.036 204 K CA 0.429 56.736 56.287 0.033 0.000 0.962 204 K CB -0.260 32.255 32.500 0.025 0.000 0.791 204 K HN 0.345 nan 8.250 nan 0.000 0.491 205 V N 0.755 120.688 119.914 0.032 0.000 2.913 205 V HA -0.175 3.947 4.120 0.003 0.000 0.260 205 V C 1.475 177.583 176.094 0.023 0.000 1.098 205 V CA 1.384 63.698 62.300 0.024 0.000 1.121 205 V CB -0.165 31.672 31.823 0.025 0.000 0.714 205 V HN 0.345 nan 8.190 nan 0.000 0.487 206 L N -0.671 120.573 121.223 0.036 0.000 2.127 206 L HA -0.083 4.259 4.340 0.003 0.000 0.203 206 L C 2.551 179.443 176.870 0.037 0.000 1.080 206 L CA 1.653 56.515 54.840 0.038 0.000 0.768 206 L CB -0.760 41.339 42.059 0.065 0.000 0.924 206 L HN 0.356 nan 8.230 nan 0.000 0.444 207 Q N 0.629 120.451 119.800 0.037 0.000 2.197 207 Q HA -0.293 4.049 4.340 0.003 0.000 0.211 207 Q C 1.564 177.581 176.000 0.028 0.000 0.993 207 Q CA 2.225 58.048 55.803 0.032 0.000 0.883 207 Q CB 0.021 28.775 28.738 0.027 0.000 0.916 207 Q HN 0.434 nan 8.270 nan 0.000 0.418 208 D N 0.326 120.739 120.400 0.022 0.000 2.108 208 D HA -0.193 4.448 4.640 0.003 0.000 0.190 208 D C 1.927 178.238 176.300 0.019 0.000 0.995 208 D CA 1.783 55.792 54.000 0.015 0.000 0.834 208 D CB -0.418 40.387 40.800 0.008 0.000 0.967 208 D HN 0.389 nan 8.370 nan 0.000 0.446 209 I N 0.313 120.895 120.570 0.021 0.000 2.118 209 I HA -0.293 3.879 4.170 0.003 0.000 0.241 209 I C 2.437 178.592 176.117 0.062 0.000 1.070 209 I CA 1.074 62.392 61.300 0.031 0.000 1.327 209 I CB -0.301 37.713 38.000 0.023 0.000 1.034 209 I HN -0.064 nan 8.210 nan 0.000 0.405 210 R N 1.091 121.628 120.500 0.062 0.000 2.200 210 R HA -0.179 4.162 4.340 0.003 0.000 0.234 210 R C 1.922 178.262 176.300 0.066 0.000 1.127 210 R CA 1.441 57.585 56.100 0.073 0.000 0.989 210 R CB -0.381 29.951 30.300 0.053 0.000 0.869 210 R HN 0.377 nan 8.270 nan 0.000 0.459 211 L N -0.447 120.804 121.223 0.046 0.000 2.200 211 L HA 0.177 4.519 4.340 0.003 0.000 0.200 211 L C 1.344 178.227 176.870 0.022 0.000 1.072 211 L CA 1.519 56.379 54.840 0.033 0.000 0.787 211 L CB -0.523 41.548 42.059 0.020 0.000 0.957 211 L HN 0.231 nan 8.230 nan 0.000 0.459 212 N N -0.875 117.833 118.700 0.012 0.000 2.036 212 N HA -0.270 4.472 4.740 0.003 0.000 0.195 212 N C 1.833 177.322 175.510 -0.034 0.000 1.037 212 N CA 1.831 54.873 53.050 -0.013 0.000 0.855 212 N CB -0.430 38.049 38.487 -0.015 0.000 1.033 212 N HN 0.436 nan 8.380 nan 0.000 0.423 213 C N 0.251 119.560 119.300 0.015 0.000 2.413 213 C HA -0.088 4.373 4.460 0.003 0.000 0.278 213 C C 2.821 177.769 174.990 -0.071 0.000 1.224 213 C CA 0.291 59.301 59.018 -0.014 0.000 1.732 213 C CB -1.148 26.741 27.740 0.249 0.000 2.050 213 C HN 0.354 nan 8.230 nan 0.000 0.463 214 V N 1.556 121.545 119.914 0.124 0.000 2.568 214 V HA -0.243 3.878 4.120 0.003 0.000 0.253 214 V C 1.917 178.065 176.094 0.089 0.000 1.072 214 V CA 2.252 64.669 62.300 0.197 0.000 1.084 214 V CB -0.748 31.141 31.823 0.110 0.000 0.676 214 V HN 0.606 nan 8.190 nan 0.000 0.469 215 N N -1.189 117.508 118.700 -0.004 0.000 2.354 215 N HA -0.100 4.642 4.740 0.003 0.000 0.179 215 N C 1.636 177.090 175.510 -0.093 0.000 1.021 215 N CA 1.381 54.412 53.050 -0.032 0.000 0.887 215 N CB 0.008 38.476 38.487 -0.033 0.000 0.974 215 N HN 0.488 nan 8.380 nan 0.000 0.437 216 T N 0.379 114.802 114.554 -0.218 0.000 2.812 216 T HA -0.029 4.322 4.350 0.003 0.000 0.264 216 T C 1.468 175.960 174.700 -0.347 0.000 1.042 216 T CA 0.966 62.868 62.100 -0.329 0.000 1.140 216 T CB -0.304 68.263 68.868 -0.501 0.000 0.870 216 T HN 0.173 nan 8.240 nan 0.000 0.445 217 F N 1.332 121.193 119.950 -0.150 0.000 2.146 217 F HA 0.073 4.601 4.527 0.003 0.000 0.298 217 F C 2.544 178.288 175.800 -0.092 0.000 1.096 217 F CA 0.671 58.571 58.000 -0.166 0.000 1.275 217 F CB -0.288 38.581 39.000 -0.219 0.000 1.008 217 F HN -0.114 nan 8.300 nan 0.000 0.480 218 R N 0.243 120.803 120.500 0.100 0.000 2.357 218 R HA -0.115 4.226 4.340 0.003 0.000 0.202 218 R C 1.589 177.895 176.300 0.011 0.000 1.047 218 R CA 0.687 56.817 56.100 0.049 0.000 1.034 218 R CB -0.272 30.050 30.300 0.037 0.000 0.875 218 R HN 0.383 nan 8.270 nan 0.000 0.473 219 E N -0.066 120.125 120.200 -0.016 0.000 2.489 219 E HA 0.019 4.371 4.350 0.003 0.000 0.204 219 E C -0.228 176.355 176.600 -0.028 0.000 1.006 219 E CA 0.133 56.514 56.400 -0.033 0.000 0.936 219 E CB 0.474 30.137 29.700 -0.062 0.000 1.002 219 E HN 0.216 nan 8.360 nan 0.000 0.488 220 N N -0.284 118.408 118.700 -0.013 0.000 2.416 220 N HA 0.195 4.937 4.740 0.003 0.000 0.267 220 N C -0.300 175.218 175.510 0.015 0.000 1.294 220 N CA 0.452 53.499 53.050 -0.005 0.000 0.891 220 N CB 1.648 40.127 38.487 -0.013 0.000 1.238 220 N HN 0.153 nan 8.380 nan 0.000 0.508 221 G N 1.689 110.499 108.800 0.016 0.000 2.338 221 G HA2 -0.259 3.703 3.960 0.003 0.000 0.296 221 G HA3 -0.259 3.703 3.960 0.003 0.000 0.296 221 G C -0.031 174.885 174.900 0.028 0.000 1.040 221 G CA 0.905 46.016 45.100 0.018 0.000 1.004 221 G HN 0.536 nan 8.290 nan 0.000 0.509 222 I N -3.444 117.154 120.570 0.046 0.000 2.802 222 I HA 0.880 5.051 4.170 0.003 0.000 0.298 222 I C 0.300 176.443 176.117 0.044 0.000 1.176 222 I CA -1.090 60.240 61.300 0.049 0.000 1.025 222 I CB 1.800 39.844 38.000 0.073 0.000 1.243 222 I HN 0.543 nan 8.210 nan 0.000 0.424 223 A N 3.772 126.607 122.820 0.024 0.000 2.409 223 A HA 0.145 4.467 4.320 0.003 0.000 0.246 223 A C 0.323 177.899 177.584 -0.014 0.000 1.099 223 A CA -0.146 51.897 52.037 0.009 0.000 0.789 223 A CB 0.165 19.166 19.000 0.001 0.000 1.053 223 A HN 0.910 nan 8.150 nan 0.000 0.503 224 E N 0.929 121.116 120.200 -0.022 0.000 2.417 224 E HA 0.205 4.557 4.350 0.003 0.000 0.261 224 E C -2.095 174.422 176.600 -0.139 0.000 1.000 224 E CA -1.130 55.234 56.400 -0.059 0.000 0.919 224 E CB 0.384 30.068 29.700 -0.027 0.000 0.955 224 E HN 0.454 nan 8.360 nan 0.000 0.455 225 P HA 0.445 nan 4.420 nan 0.000 0.287 225 P C -2.770 174.394 177.300 -0.227 0.000 1.290 225 P CA -2.202 60.736 63.100 -0.270 0.000 0.889 225 P CB 0.976 32.450 31.700 -0.376 0.000 1.190 226 P HA 0.329 nan 4.420 nan 0.000 0.271 226 P C -0.499 176.706 177.300 -0.158 0.000 1.216 226 P CA 0.351 63.336 63.100 -0.192 0.000 0.776 226 P CB 0.369 31.974 31.700 -0.159 0.000 0.881 227 I N 2.302 122.707 120.570 -0.276 0.000 2.647 227 I HA 0.386 4.558 4.170 0.003 0.000 0.295 227 I C -0.790 175.177 176.117 -0.250 0.000 1.078 227 I CA -0.689 60.583 61.300 -0.047 0.000 1.048 227 I CB 1.852 39.914 38.000 0.104 0.000 1.239 227 I HN 0.143 nan 8.210 nan 0.000 0.421 228 F N 5.703 125.792 119.950 0.231 0.000 2.359 228 F HA 0.461 4.990 4.527 0.003 0.000 0.369 228 F C -0.032 175.884 175.800 0.194 0.000 1.084 228 F CA -0.512 57.598 58.000 0.184 0.000 1.096 228 F CB 0.840 39.922 39.000 0.137 0.000 1.335 228 F HN 0.076 nan 8.300 nan 0.000 0.457 229 L N 5.242 126.634 121.223 0.281 0.000 2.397 229 L HA 0.622 4.964 4.340 0.003 0.000 0.271 229 L C -0.520 176.495 176.870 0.243 0.000 1.148 229 L CA -0.677 54.285 54.840 0.203 0.000 0.825 229 L CB 0.926 43.050 42.059 0.110 0.000 1.117 229 L HN 0.534 nan 8.230 nan 0.000 0.456 230 L N 0.516 121.838 121.223 0.165 0.000 2.921 230 L HA 0.545 4.887 4.340 0.003 0.000 0.261 230 L C -0.813 176.162 176.870 0.175 0.000 0.984 230 L CA -0.565 54.447 54.840 0.287 0.000 0.951 230 L CB 1.591 44.015 42.059 0.608 0.000 1.495 230 L HN 0.384 nan 8.230 nan 0.000 0.414 231 S N 0.220 116.061 115.700 0.234 0.000 2.482 231 S HA 0.556 5.028 4.470 0.003 0.000 0.303 231 S C 0.192 174.883 174.600 0.152 0.000 1.091 231 S CA -0.604 57.680 58.200 0.140 0.000 1.057 231 S CB 1.006 64.274 63.200 0.113 0.000 1.031 231 S HN 0.733 nan 8.310 nan 0.000 0.485 232 N N 3.256 122.026 118.700 0.116 0.000 2.331 232 N HA -0.019 4.722 4.740 0.003 0.000 0.180 232 N C 1.221 176.709 175.510 -0.037 0.000 1.019 232 N CA 0.706 53.791 53.050 0.060 0.000 0.881 232 N CB 0.051 38.591 38.487 0.088 0.000 0.972 232 N HN 0.552 nan 8.380 nan 0.000 0.435 233 K N 1.010 121.403 120.400 -0.011 0.000 1.984 233 K HA -0.030 4.291 4.320 0.003 0.000 0.209 233 K C 0.916 177.483 176.600 -0.055 0.000 1.046 233 K CA 0.556 56.822 56.287 -0.035 0.000 0.934 233 K CB -0.733 31.755 32.500 -0.019 0.000 0.717 233 K HN 0.197 nan 8.250 nan 0.000 0.438 234 N N 2.018 120.711 118.700 -0.012 0.000 3.259 234 N HA 0.018 4.760 4.740 0.003 0.000 0.308 234 N C 0.683 176.203 175.510 0.017 0.000 1.334 234 N CA -0.334 52.692 53.050 -0.040 0.000 1.202 234 N CB 0.120 38.616 38.487 0.015 0.000 1.485 234 N HN -0.166 nan 8.380 nan 0.000 0.549 235 V N -0.167 119.657 119.914 -0.150 0.000 2.467 235 V HA -0.350 3.771 4.120 0.003 0.000 0.266 235 V C 1.573 177.370 176.094 -0.495 0.000 1.124 235 V CA 1.648 63.663 62.300 -0.476 0.000 1.121 235 V CB -1.061 30.519 31.823 -0.406 0.000 0.695 235 V HN 0.863 nan 8.190 nan 0.000 0.466 236 C N -3.372 115.893 119.300 -0.059 0.000 3.245 236 C HA 0.503 4.964 4.460 0.003 0.000 0.254 236 C C 0.965 175.889 174.990 -0.111 0.000 1.931 236 C CA -0.574 58.416 59.018 -0.048 0.000 1.726 236 C CB -1.296 26.377 27.740 -0.111 0.000 3.348 236 C HN 0.533 nan 8.230 nan 0.000 0.458 237 H N -0.829 118.121 119.070 -0.200 0.000 2.594 237 H HA 0.436 4.993 4.556 0.003 0.000 0.279 237 H C 0.015 174.862 175.328 -0.801 0.000 1.042 237 H CA 0.457 56.208 56.048 -0.496 0.000 1.177 237 H CB 0.109 29.474 29.762 -0.663 0.000 1.524 237 H HN 0.636 nan 8.280 nan 0.000 0.537 238 Y N -1.263 119.173 120.300 0.225 0.000 3.197 238 Y HA 0.164 4.716 4.550 0.003 0.000 0.255 238 Y C 1.120 177.161 175.900 0.235 0.000 2.243 238 Y CA -1.003 57.225 58.100 0.213 0.000 0.879 238 Y CB 0.311 38.905 38.460 0.223 0.000 1.599 238 Y HN -0.172 nan 8.280 nan 0.000 0.518 239 D N 0.278 120.965 120.400 0.478 0.000 2.371 239 D HA -0.057 4.585 4.640 0.003 0.000 0.221 239 D C 1.622 178.170 176.300 0.414 0.000 0.986 239 D CA 0.730 54.971 54.000 0.401 0.000 0.899 239 D CB -0.174 40.868 40.800 0.404 0.000 0.902 239 D HN 0.232 nan 8.370 nan 0.000 0.530 240 F N 1.428 121.549 119.950 0.285 0.000 2.091 240 F HA -0.168 4.360 4.527 0.003 0.000 0.299 240 F C -0.647 175.229 175.800 0.126 0.000 1.103 240 F CA 1.516 59.641 58.000 0.208 0.000 1.228 240 F CB -0.957 38.156 39.000 0.189 0.000 0.984 240 F HN 0.072 nan 8.300 nan 0.000 0.477 241 P HA -0.137 nan 4.420 nan 0.000 0.217 241 P C 1.751 179.127 177.300 0.127 0.000 1.150 241 P CA 1.604 64.808 63.100 0.174 0.000 0.832 241 P CB -0.008 31.764 31.700 0.120 0.000 0.787 242 V N -0.734 119.287 119.914 0.179 0.000 2.453 242 V HA -0.166 3.955 4.120 0.003 0.000 0.247 242 V C 2.295 178.508 176.094 0.199 0.000 1.048 242 V CA 1.179 63.602 62.300 0.205 0.000 1.049 242 V CB -1.261 30.723 31.823 0.268 0.000 0.672 242 V HN 0.054 nan 8.190 nan 0.000 0.457 243 L N 0.265 121.550 121.223 0.103 0.000 1.961 243 L HA -0.141 4.201 4.340 0.003 0.000 0.210 243 L C 2.394 179.067 176.870 -0.328 0.000 1.072 243 L CA 2.166 56.762 54.840 -0.407 0.000 0.749 243 L CB -0.671 41.011 42.059 -0.628 0.000 0.889 243 L HN 0.183 nan 8.230 nan 0.000 0.432 244 M N -0.580 118.889 119.600 -0.220 0.000 2.108 244 M HA -0.287 4.195 4.480 0.003 0.000 0.257 244 M C 1.996 178.232 176.300 -0.108 0.000 1.071 244 M CA 2.279 57.489 55.300 -0.150 0.000 1.093 244 M CB -0.759 31.784 32.600 -0.095 0.000 1.345 244 M HN 0.403 nan 8.290 nan 0.000 0.403 245 D N 0.185 120.553 120.400 -0.054 0.000 2.144 245 D HA -0.169 4.473 4.640 0.003 0.000 0.199 245 D C 1.889 178.184 176.300 -0.007 0.000 0.984 245 D CA 1.223 55.216 54.000 -0.011 0.000 0.834 245 D CB 0.105 40.928 40.800 0.038 0.000 0.955 245 D HN 0.059 nan 8.370 nan 0.000 0.465 246 K N -0.030 120.351 120.400 -0.031 0.000 2.103 246 K HA 0.020 4.342 4.320 0.003 0.000 0.204 246 K C 2.001 178.519 176.600 -0.135 0.000 1.052 246 K CA 0.817 57.093 56.287 -0.018 0.000 0.945 246 K CB -0.331 32.214 32.500 0.075 0.000 0.722 246 K HN 0.189 nan 8.250 nan 0.000 0.443 247 L N 0.379 121.405 121.223 -0.328 0.000 2.042 247 L HA -0.186 4.155 4.340 0.003 0.000 0.210 247 L C 2.179 178.954 176.870 -0.159 0.000 1.076 247 L CA 0.772 55.316 54.840 -0.494 0.000 0.749 247 L CB -0.568 41.216 42.059 -0.458 0.000 0.893 247 L HN 0.162 nan 8.230 nan 0.000 0.432 248 I N -0.202 120.368 120.570 0.000 0.000 2.179 248 I HA -0.240 3.931 4.170 0.003 0.000 0.242 248 I C 2.701 178.872 176.117 0.090 0.000 1.088 248 I CA 1.412 62.766 61.300 0.091 0.000 1.357 248 I CB -1.083 36.945 38.000 0.048 0.000 1.051 248 I HN 0.209 nan 8.210 nan 0.000 0.409 249 S N 0.950 116.691 115.700 0.068 0.000 2.353 249 S HA -0.205 4.267 4.470 0.003 0.000 0.222 249 S C 1.488 176.125 174.600 0.061 0.000 1.035 249 S CA 1.654 59.902 58.200 0.080 0.000 1.025 249 S CB -0.399 62.844 63.200 0.072 0.000 0.902 249 S HN 0.438 nan 8.310 nan 0.000 0.440 250 D N 0.645 121.066 120.400 0.035 0.000 2.350 250 D HA 0.080 4.721 4.640 0.003 0.000 0.216 250 D C 0.172 176.492 176.300 0.034 0.000 0.968 250 D CA 0.232 54.255 54.000 0.038 0.000 0.894 250 D CB -0.340 40.502 40.800 0.070 0.000 0.909 250 D HN 0.172 nan 8.370 nan 0.000 0.520 251 L N 1.000 122.239 121.223 0.025 0.000 2.397 251 L HA 0.236 4.577 4.340 0.003 0.000 0.271 251 L C -2.029 174.853 176.870 0.019 0.000 1.148 251 L CA -1.639 53.215 54.840 0.024 0.000 0.825 251 L CB 0.308 42.383 42.059 0.028 0.000 1.117 251 L HN -0.229 nan 8.230 nan 0.000 0.456 252 P HA 0.024 nan 4.420 nan 0.000 0.265 252 P C 0.974 178.261 177.300 -0.022 0.000 1.193 252 P CA -0.251 62.857 63.100 0.014 0.000 0.765 252 P CB 0.378 32.094 31.700 0.027 0.000 0.823 253 I N 2.886 123.506 120.570 0.084 0.000 2.132 253 I HA -0.338 3.834 4.170 0.003 0.000 0.238 253 I C 2.239 178.424 176.117 0.113 0.000 1.012 253 I CA 2.425 63.789 61.300 0.106 0.000 1.288 253 I CB -2.088 35.981 38.000 0.115 0.000 0.997 253 I HN 0.552 nan 8.210 nan 0.000 0.402 254 Y N 1.626 121.979 120.300 0.088 0.000 2.384 254 Y HA -0.128 4.424 4.550 0.003 0.000 0.289 254 Y C 2.134 178.116 175.900 0.136 0.000 1.152 254 Y CA 1.208 59.366 58.100 0.097 0.000 1.258 254 Y CB -0.824 37.674 38.460 0.063 0.000 0.979 254 Y HN 0.103 nan 8.280 nan 0.000 0.549 255 K N 0.538 120.602 120.400 -0.561 0.000 2.426 255 K HA 0.081 4.403 4.320 0.003 0.000 0.193 255 K C 1.846 178.442 176.600 -0.008 0.000 1.028 255 K CA 0.184 56.252 56.287 -0.365 0.000 1.047 255 K CB 0.043 32.242 32.500 -0.501 0.000 0.821 255 K HN 0.443 nan 8.250 nan 0.000 0.513 256 R N 0.318 120.884 120.500 0.111 0.000 2.070 256 R HA -0.149 4.193 4.340 0.003 0.000 0.232 256 R C 2.360 178.845 176.300 0.308 0.000 1.138 256 R CA 1.423 57.688 56.100 0.276 0.000 0.936 256 R CB -0.554 30.026 30.300 0.466 0.000 0.839 256 R HN 0.327 nan 8.270 nan 0.000 0.429 257 H N 1.263 120.533 119.070 0.334 0.000 2.289 257 H HA -0.155 4.402 4.556 0.003 0.000 0.294 257 H C 1.448 176.863 175.328 0.146 0.000 1.095 257 H CA 2.264 58.499 56.048 0.312 0.000 1.256 257 H CB -0.188 29.766 29.762 0.319 0.000 1.359 257 H HN 0.316 nan 8.280 nan 0.000 0.487 258 N N -0.785 118.017 118.700 0.171 0.000 2.223 258 N HA -0.153 4.588 4.740 0.003 0.000 0.185 258 N C 1.668 177.194 175.510 0.028 0.000 1.016 258 N CA 0.860 53.955 53.050 0.075 0.000 0.863 258 N CB -0.137 38.440 38.487 0.149 0.000 0.983 258 N HN 0.203 nan 8.380 nan 0.000 0.429 259 F N 1.001 120.882 119.950 -0.115 0.000 2.512 259 F HA 0.160 4.689 4.527 0.002 0.000 0.296 259 F C 2.097 177.771 175.800 -0.211 0.000 1.110 259 F CA 0.354 58.270 58.000 -0.139 0.000 1.446 259 F CB -0.022 38.933 39.000 -0.074 0.000 1.092 259 F HN -0.100 nan 8.300 nan 0.000 0.554 260 M N 0.445 119.834 119.600 -0.352 0.000 2.156 260 M HA -0.050 4.431 4.480 0.003 0.000 0.264 260 M C 2.159 178.126 176.300 -0.555 0.000 1.067 260 M CA 2.130 57.075 55.300 -0.592 0.000 1.131 260 M CB -0.818 31.242 32.600 -0.901 0.000 1.368 260 M HN 0.053 nan 8.290 nan 0.000 0.416 261 V N -1.321 118.305 119.914 -0.480 0.000 3.078 261 V HA -0.037 4.084 4.120 0.003 0.000 0.265 261 V C 1.906 177.735 176.094 -0.442 0.000 1.122 261 V CA 1.741 63.768 62.300 -0.455 0.000 1.141 261 V CB -1.932 29.691 31.823 -0.333 0.000 0.735 261 V HN 0.681 nan 8.190 nan 0.000 0.498 262 S N -0.204 115.213 115.700 -0.472 0.000 2.503 262 S HA 0.287 4.759 4.470 0.003 0.000 0.217 262 S C 0.770 175.140 174.600 -0.384 0.000 0.999 262 S CA -0.270 57.584 58.200 -0.576 0.000 0.914 262 S CB -0.636 62.139 63.200 -0.709 0.000 0.782 262 S HN 0.580 nan 8.310 nan 0.000 0.520 263 L N 2.034 122.978 121.223 -0.465 0.000 2.482 263 L HA 0.305 4.646 4.340 0.003 0.000 0.273 263 L C -2.360 174.381 176.870 -0.216 0.000 1.228 263 L CA -1.928 52.693 54.840 -0.366 0.000 0.827 263 L CB -0.224 41.574 42.059 -0.435 0.000 1.099 263 L HN 0.055 nan 8.230 nan 0.000 0.494 264 P HA 0.031 nan 4.420 nan 0.000 0.271 264 P C -0.923 176.309 177.300 -0.113 0.000 1.216 264 P CA -0.180 62.858 63.100 -0.104 0.000 0.776 264 P CB 0.348 31.999 31.700 -0.081 0.000 0.881 265 N N 3.242 121.881 118.700 -0.103 0.000 3.303 265 N HA 0.044 4.786 4.740 0.003 0.000 0.304 265 N C 1.230 176.712 175.510 -0.047 0.000 1.302 265 N CA 0.030 53.033 53.050 -0.078 0.000 1.213 265 N CB -0.262 38.194 38.487 -0.051 0.000 1.481 265 N HN 0.520 nan 8.380 nan 0.000 0.546 266 I N -2.553 117.986 120.570 -0.052 0.000 2.233 266 I HA -0.013 4.158 4.170 0.003 0.000 0.243 266 I C 0.337 176.430 176.117 -0.039 0.000 1.093 266 I CA 0.909 62.180 61.300 -0.048 0.000 1.380 266 I CB 0.010 37.977 38.000 -0.055 0.000 1.067 266 I HN -0.143 nan 8.210 nan 0.000 0.413 267 T N 0.470 115.006 114.554 -0.029 0.000 2.940 267 T HA 0.247 4.599 4.350 0.003 0.000 0.288 267 T C 0.139 174.838 174.700 -0.001 0.000 1.045 267 T CA -0.426 61.660 62.100 -0.024 0.000 1.018 267 T CB 2.029 70.880 68.868 -0.028 0.000 1.151 267 T HN 0.070 nan 8.240 nan 0.000 0.529 268 D N 1.194 121.595 120.400 0.002 0.000 2.097 268 D HA -0.111 4.531 4.640 0.003 0.000 0.195 268 D C 2.367 178.685 176.300 0.030 0.000 0.989 268 D CA 1.724 55.735 54.000 0.019 0.000 0.827 268 D CB -0.390 40.415 40.800 0.008 0.000 0.966 268 D HN 0.568 nan 8.370 nan 0.000 0.456 269 S N 0.029 115.741 115.700 0.019 0.000 2.400 269 S HA -0.127 4.345 4.470 0.003 0.000 0.232 269 S C 2.231 176.848 174.600 0.028 0.000 1.025 269 S CA 0.966 59.183 58.200 0.028 0.000 0.993 269 S CB -0.662 62.551 63.200 0.021 0.000 0.808 269 S HN 0.102 nan 8.310 nan 0.000 0.478 270 V N 2.130 122.048 119.914 0.007 0.000 2.379 270 V HA -0.058 4.064 4.120 0.003 0.000 0.245 270 V C 2.427 178.514 176.094 -0.013 0.000 1.044 270 V CA 1.514 63.799 62.300 -0.026 0.000 1.036 270 V CB -0.776 31.016 31.823 -0.052 0.000 0.664 270 V HN 0.475 nan 8.190 nan 0.000 0.453 271 I N 0.229 120.828 120.570 0.049 0.000 2.179 271 I HA -0.242 3.929 4.170 0.003 0.000 0.242 271 I C 2.658 178.917 176.117 0.237 0.000 1.088 271 I CA 1.814 63.223 61.300 0.181 0.000 1.357 271 I CB -0.358 37.770 38.000 0.214 0.000 1.051 271 I HN 0.341 nan 8.210 nan 0.000 0.409 272 E N 1.611 121.894 120.200 0.139 0.000 2.051 272 E HA -0.270 4.082 4.350 0.003 0.000 0.192 272 E C 2.089 178.787 176.600 0.163 0.000 0.991 272 E CA 1.612 58.093 56.400 0.135 0.000 0.799 272 E CB -0.161 29.592 29.700 0.088 0.000 0.748 272 E HN 0.238 nan 8.360 nan 0.000 0.449 273 K N 0.160 120.636 120.400 0.126 0.000 2.103 273 K HA -0.172 4.150 4.320 0.003 0.000 0.207 273 K C 2.045 178.739 176.600 0.157 0.000 1.048 273 K CA 1.459 57.840 56.287 0.157 0.000 0.930 273 K CB -0.005 32.533 32.500 0.064 0.000 0.716 273 K HN -0.003 nan 8.250 nan 0.000 0.444 274 K N 0.131 120.557 120.400 0.045 0.000 2.057 274 K HA -0.154 4.168 4.320 0.003 0.000 0.207 274 K C 2.310 179.049 176.600 0.232 0.000 1.049 274 K CA 1.207 57.482 56.287 -0.019 0.000 0.931 274 K CB -0.134 32.206 32.500 -0.267 0.000 0.714 274 K HN 0.131 nan 8.250 nan 0.000 0.440 275 R N 1.508 122.214 120.500 0.344 0.000 2.081 275 R HA -0.183 4.158 4.340 0.003 0.000 0.235 275 R C 2.059 178.517 176.300 0.262 0.000 1.131 275 R CA 1.675 57.958 56.100 0.305 0.000 0.960 275 R CB -0.065 30.348 30.300 0.189 0.000 0.856 275 R HN 0.303 nan 8.270 nan 0.000 0.436 276 Q N -0.752 119.207 119.800 0.265 0.000 2.135 276 Q HA -0.182 4.160 4.340 0.003 0.000 0.204 276 Q C 1.973 177.952 176.000 -0.035 0.000 0.981 276 Q CA 1.717 57.635 55.803 0.192 0.000 0.856 276 Q CB -0.139 28.777 28.738 0.297 0.000 0.902 276 Q HN 0.301 nan 8.270 nan 0.000 0.425 277 F N 0.414 120.339 119.950 -0.042 0.000 2.146 277 F HA -0.125 4.404 4.527 0.003 0.000 0.298 277 F C 2.012 177.907 175.800 0.159 0.000 1.096 277 F CA 0.930 58.941 58.000 0.018 0.000 1.275 277 F CB -0.254 38.802 39.000 0.093 0.000 1.008 277 F HN -0.000 nan 8.300 nan 0.000 0.480 278 L N -0.470 120.998 121.223 0.408 0.000 2.141 278 L HA -0.200 4.142 4.340 0.003 0.000 0.209 278 L C 2.278 179.335 176.870 0.312 0.000 1.094 278 L CA 1.194 56.270 54.840 0.392 0.000 0.763 278 L CB -0.505 41.751 42.059 0.328 0.000 0.908 278 L HN 0.059 nan 8.230 nan 0.000 0.437 279 K N -0.333 120.249 120.400 0.304 0.000 2.097 279 K HA -0.219 4.102 4.320 0.003 0.000 0.206 279 K C 2.165 179.028 176.600 0.439 0.000 1.049 279 K CA 1.344 57.921 56.287 0.484 0.000 0.933 279 K CB -0.066 32.717 32.500 0.472 0.000 0.717 279 K HN 0.341 nan 8.250 nan 0.000 0.442 280 Q N -0.018 119.897 119.800 0.190 0.000 2.124 280 Q HA -0.137 4.204 4.340 0.003 0.000 0.202 280 Q C 2.144 178.283 176.000 0.232 0.000 0.977 280 Q CA 1.223 57.105 55.803 0.133 0.000 0.850 280 Q CB 0.025 28.717 28.738 -0.076 0.000 0.901 280 Q HN 0.195 nan 8.270 nan 0.000 0.429 281 R N 0.401 121.020 120.500 0.198 0.000 2.115 281 R HA -0.059 4.282 4.340 0.003 0.000 0.226 281 R C 2.036 178.417 176.300 0.135 0.000 1.100 281 R CA 0.783 56.965 56.100 0.138 0.000 0.980 281 R CB -0.030 30.307 30.300 0.062 0.000 0.875 281 R HN 0.254 nan 8.270 nan 0.000 0.445 282 I N -0.308 120.345 120.570 0.137 0.000 2.286 282 I HA -0.310 3.862 4.170 0.003 0.000 0.248 282 I C 2.270 178.363 176.117 -0.040 0.000 1.115 282 I CA 1.132 62.419 61.300 -0.023 0.000 1.392 282 I CB -0.405 37.375 38.000 -0.367 0.000 1.065 282 I HN 0.448 nan 8.210 nan 0.000 0.418 283 W N 1.647 122.877 121.300 -0.116 0.000 2.354 283 W HA -0.209 4.452 4.660 0.003 0.000 0.315 283 W C 2.296 178.831 176.519 0.028 0.000 1.206 283 W CA 1.266 58.519 57.345 -0.152 0.000 1.290 283 W CB -0.187 28.946 29.460 -0.545 0.000 1.152 283 W HN 0.078 nan 8.180 nan 0.000 0.489 284 L N 0.355 121.733 121.223 0.258 0.000 2.042 284 L HA -0.259 4.083 4.340 0.003 0.000 0.210 284 L C 2.587 179.475 176.870 0.030 0.000 1.076 284 L CA 1.661 56.638 54.840 0.228 0.000 0.749 284 L CB -0.911 41.296 42.059 0.247 0.000 0.893 284 L HN 0.050 nan 8.230 nan 0.000 0.432 285 E N -0.039 120.117 120.200 -0.074 0.000 2.031 285 E HA -0.189 4.163 4.350 0.003 0.000 0.193 285 E C 2.147 178.389 176.600 -0.597 0.000 0.994 285 E CA 1.127 57.412 56.400 -0.193 0.000 0.800 285 E CB -0.208 29.446 29.700 -0.076 0.000 0.752 285 E HN 0.505 nan 8.360 nan 0.000 0.447 286 G N 0.287 108.412 108.800 -1.125 0.000 2.469 286 G HA2 -0.276 3.686 3.960 0.003 0.000 0.219 286 G HA3 -0.276 3.686 3.960 0.003 0.000 0.219 286 G C 1.309 175.749 174.900 -0.765 0.000 1.150 286 G CA 0.769 44.883 45.100 -1.642 0.000 0.763 286 G HN 0.210 nan 8.290 nan 0.000 0.561 287 F N 1.549 121.140 119.950 -0.599 0.000 2.259 287 F HA 0.163 4.692 4.527 0.003 0.000 0.298 287 F C 2.956 178.571 175.800 -0.308 0.000 1.088 287 F CA 0.814 58.554 58.000 -0.434 0.000 1.358 287 F CB -0.126 38.615 39.000 -0.432 0.000 1.040 287 F HN 0.241 nan 8.300 nan 0.000 0.505 288 A N -0.194 122.573 122.820 -0.089 0.000 1.898 288 A HA -0.037 4.284 4.320 0.003 0.000 0.216 288 A C 2.287 179.832 177.584 -0.065 0.000 1.181 288 A CA 1.507 53.505 52.037 -0.066 0.000 0.620 288 A CB -1.197 17.779 19.000 -0.040 0.000 0.819 288 A HN 0.258 nan 8.150 nan 0.000 0.442 289 A N -1.049 121.726 122.820 -0.075 0.000 2.209 289 A HA 0.259 4.581 4.320 0.003 0.000 0.212 289 A C -0.040 177.530 177.584 -0.025 0.000 1.158 289 A CA 0.727 52.773 52.037 0.015 0.000 0.742 289 A CB -0.319 18.805 19.000 0.206 0.000 0.790 289 A HN 0.540 nan 8.150 nan 0.000 0.472 290 D N -1.625 118.707 120.400 -0.112 0.000 10.353 290 D HA -0.108 4.533 4.640 0.003 0.000 0.299 290 D C -0.530 175.668 176.300 -0.171 0.000 2.968 290 D CA 0.442 54.361 54.000 -0.135 0.000 2.730 290 D CB -0.732 40.027 40.800 -0.068 0.000 1.136 290 D HN 0.286 nan 8.370 nan 0.000 0.868 291 L N 0.512 121.579 121.223 -0.260 0.000 2.472 291 L HA 0.549 4.891 4.340 0.003 0.000 0.260 291 L C 1.240 178.066 176.870 -0.073 0.000 1.209 291 L CA -0.534 54.163 54.840 -0.240 0.000 0.817 291 L CB 0.628 42.476 42.059 -0.351 0.000 1.106 291 L HN 0.412 nan 8.230 nan 0.000 0.479 292 V N -2.041 117.888 119.914 0.024 0.000 3.155 292 V HA 0.495 4.617 4.120 0.003 0.000 0.313 292 V C -0.231 175.982 176.094 0.199 0.000 1.162 292 V CA -0.850 61.503 62.300 0.088 0.000 1.048 292 V CB 2.106 33.986 31.823 0.096 0.000 1.092 292 V HN 0.722 nan 8.190 nan 0.000 0.447 293 N N 0.508 119.319 118.700 0.186 0.000 2.177 293 N HA 0.315 5.057 4.740 0.003 0.000 0.218 293 N C 0.013 175.685 175.510 0.271 0.000 1.182 293 N CA 0.205 53.418 53.050 0.272 0.000 0.882 293 N CB 0.759 39.324 38.487 0.130 0.000 1.052 293 N HN 0.864 nan 8.380 nan 0.000 0.519 294 I N -1.135 119.478 120.570 0.071 0.000 2.359 294 I HA 0.467 4.638 4.170 0.003 0.000 0.294 294 I C 0.238 175.961 176.117 -0.657 0.000 0.987 294 I CA -0.811 60.386 61.300 -0.171 0.000 1.225 294 I CB 1.165 39.112 38.000 -0.089 0.000 1.366 294 I HN -0.301 nan 8.210 nan 0.000 0.466 295 I N 6.131 126.156 120.570 -0.909 0.000 2.752 295 I HA 0.139 4.311 4.170 0.003 0.000 0.287 295 I C -1.839 173.928 176.117 -0.582 0.000 1.188 295 I CA -1.217 59.332 61.300 -1.252 0.000 1.427 295 I CB 0.195 37.733 38.000 -0.770 0.000 1.365 295 I HN 0.399 nan 8.210 nan 0.000 0.585 296 P HA 0.032 nan 4.420 nan 0.000 0.268 296 P C -0.051 177.194 177.300 -0.092 0.000 1.205 296 P CA 0.132 63.156 63.100 -0.126 0.000 0.771 296 P CB 0.752 32.438 31.700 -0.025 0.000 0.858 297 S N 1.152 116.820 115.700 -0.053 0.000 2.364 297 S HA 0.046 4.518 4.470 0.003 0.000 0.274 297 S C 0.399 174.959 174.600 -0.068 0.000 1.016 297 S CA -0.018 58.144 58.200 -0.063 0.000 1.332 297 S CB -0.580 62.569 63.200 -0.084 0.000 1.056 297 S HN 0.295 nan 8.310 nan 0.000 0.525 298 L N 2.790 123.985 121.223 -0.046 0.000 3.713 298 L HA -0.163 4.178 4.340 0.003 0.000 0.499 298 L C 1.022 177.806 176.870 -0.144 0.000 1.281 298 L CA 1.289 56.098 54.840 -0.051 0.000 0.796 298 L CB -1.987 40.051 42.059 -0.035 0.000 1.535 298 L HN 0.758 nan 8.230 nan 0.000 0.851 299 T N -2.383 112.024 114.554 -0.246 0.000 3.043 299 T HA 0.205 4.556 4.350 0.003 0.000 0.263 299 T C 0.417 174.530 174.700 -0.979 0.000 1.094 299 T CA 0.932 62.662 62.100 -0.617 0.000 1.127 299 T CB -0.181 68.225 68.868 -0.771 0.000 0.905 299 T HN 0.320 nan 8.240 nan 0.000 0.490 300 F N 0.306 120.246 119.950 -0.018 0.000 2.562 300 F HA 0.582 5.110 4.527 0.003 0.000 0.319 300 F C 0.365 176.157 175.800 -0.014 0.000 1.154 300 F CA -1.633 56.358 58.000 -0.015 0.000 0.931 300 F CB 1.592 40.583 39.000 -0.016 0.000 1.198 300 F HN -0.168 nan 8.300 nan 0.000 0.444 301 L N 2.913 124.209 121.223 0.122 0.000 1.947 301 L HA 0.433 4.775 4.340 0.003 0.000 0.211 301 L C -0.227 176.686 176.870 0.073 0.000 1.098 301 L CA 1.196 56.081 54.840 0.076 0.000 0.767 301 L CB 0.023 42.117 42.059 0.058 0.000 0.891 301 L HN 0.567 nan 8.230 nan 0.000 0.436 302 L N -0.255 121.006 121.223 0.062 0.000 5.553 302 L HA -0.118 4.224 4.340 0.003 0.000 0.247 302 L C 0.010 176.892 176.870 0.020 0.000 1.141 302 L CA 0.218 55.079 54.840 0.035 0.000 0.691 302 L CB -1.123 40.947 42.059 0.019 0.000 1.340 302 L HN 0.526 nan 8.230 nan 0.000 0.163 303 D N 1.243 121.650 120.400 0.011 0.000 2.183 303 D HA -0.073 4.569 4.640 0.003 0.000 0.203 303 D C 1.659 177.953 176.300 -0.011 0.000 0.969 303 D CA 1.589 55.590 54.000 0.002 0.000 0.842 303 D CB 0.397 41.197 40.800 -0.001 0.000 0.957 303 D HN 0.721 nan 8.370 nan 0.000 0.484 304 S N 0.553 116.244 115.700 -0.016 0.000 2.406 304 S HA -0.117 4.355 4.470 0.003 0.000 0.228 304 S C 1.504 176.082 174.600 -0.036 0.000 1.020 304 S CA 0.780 58.965 58.200 -0.026 0.000 0.965 304 S CB 0.015 63.200 63.200 -0.026 0.000 0.798 304 S HN 0.005 nan 8.310 nan 0.000 0.488 305 D N 1.425 121.805 120.400 -0.033 0.000 2.149 305 D HA 0.035 4.677 4.640 0.003 0.000 0.201 305 D C 2.017 178.302 176.300 -0.026 0.000 0.972 305 D CA 0.465 54.435 54.000 -0.051 0.000 0.835 305 D CB -0.351 40.418 40.800 -0.051 0.000 0.966 305 D HN 0.266 nan 8.370 nan 0.000 0.476 306 L N 1.369 122.594 121.223 0.003 0.000 2.083 306 L HA -0.135 4.206 4.340 0.003 0.000 0.209 306 L C 1.782 178.636 176.870 -0.026 0.000 1.083 306 L CA 1.726 56.585 54.840 0.032 0.000 0.752 306 L CB -0.299 41.783 42.059 0.038 0.000 0.899 306 L HN -0.090 nan 8.230 nan 0.000 0.433 307 E N -0.402 119.770 120.200 -0.046 0.000 2.106 307 E HA -0.133 4.218 4.350 0.003 0.000 0.192 307 E C 2.054 178.618 176.600 -0.061 0.000 0.984 307 E CA 1.481 57.839 56.400 -0.070 0.000 0.806 307 E CB -0.379 29.288 29.700 -0.054 0.000 0.750 307 E HN 0.474 nan 8.360 nan 0.000 0.458 308 T N 1.894 116.418 114.554 -0.049 0.000 2.674 308 T HA -0.074 4.278 4.350 0.003 0.000 0.265 308 T C 2.120 176.801 174.700 -0.031 0.000 1.039 308 T CA 0.801 62.869 62.100 -0.054 0.000 1.150 308 T CB -0.266 68.553 68.868 -0.081 0.000 0.864 308 T HN 0.086 nan 8.240 nan 0.000 0.427 309 L N 0.554 121.780 121.223 0.005 0.000 2.079 309 L HA -0.133 4.208 4.340 0.003 0.000 0.210 309 L C 2.684 179.714 176.870 0.266 0.000 1.081 309 L CA 1.381 56.300 54.840 0.131 0.000 0.752 309 L CB -0.474 41.726 42.059 0.234 0.000 0.896 309 L HN 0.234 nan 8.230 nan 0.000 0.433 310 K N 0.089 120.500 120.400 0.018 0.000 2.148 310 K HA -0.154 4.167 4.320 0.003 0.000 0.204 310 K C 2.078 178.664 176.600 -0.024 0.000 1.050 310 K CA 1.118 57.282 56.287 -0.205 0.000 0.942 310 K CB -0.018 32.212 32.500 -0.452 0.000 0.724 310 K HN 0.351 nan 8.250 nan 0.000 0.446 311 K N 0.243 120.634 120.400 -0.015 0.000 2.116 311 K HA 0.009 4.330 4.320 0.003 0.000 0.203 311 K C 2.275 178.886 176.600 0.018 0.000 1.052 311 K CA 0.808 57.097 56.287 0.003 0.000 0.952 311 K CB 0.059 32.544 32.500 -0.024 0.000 0.729 311 K HN -0.053 nan 8.250 nan 0.000 0.446 312 S N 1.294 116.983 115.700 -0.018 0.000 2.368 312 S HA -0.149 4.323 4.470 0.003 0.000 0.224 312 S C 1.865 176.307 174.600 -0.264 0.000 1.029 312 S CA 1.312 59.390 58.200 -0.205 0.000 0.988 312 S CB -0.130 62.953 63.200 -0.194 0.000 0.838 312 S HN 0.219 nan 8.310 nan 0.000 0.462 313 M N 1.988 121.687 119.600 0.164 0.000 2.117 313 M HA 0.000 4.482 4.480 0.003 0.000 0.262 313 M C 1.754 178.172 176.300 0.196 0.000 1.065 313 M CA 1.645 57.130 55.300 0.309 0.000 1.114 313 M CB -0.435 32.463 32.600 0.497 0.000 1.361 313 M HN 0.056 nan 8.290 nan 0.000 0.408 314 K N -1.161 119.334 120.400 0.158 0.000 2.026 314 K HA -0.184 4.138 4.320 0.003 0.000 0.208 314 K C 1.980 178.685 176.600 0.176 0.000 1.048 314 K CA 1.703 58.077 56.287 0.144 0.000 0.929 314 K CB -0.484 32.080 32.500 0.107 0.000 0.713 314 K HN 0.368 nan 8.250 nan 0.000 0.439 315 F N 1.071 121.032 119.950 0.019 0.000 2.069 315 F HA -0.266 4.263 4.527 0.002 0.000 0.298 315 F C 1.761 177.696 175.800 0.225 0.000 1.113 315 F CA 1.602 59.641 58.000 0.064 0.000 1.214 315 F CB -0.788 38.210 39.000 -0.003 0.000 0.978 315 F HN 0.112 nan 8.300 nan 0.000 0.474 316 Y N 0.067 120.412 120.300 0.076 0.000 2.165 316 Y HA -0.284 4.267 4.550 0.003 0.000 0.286 316 Y C 2.734 178.718 175.900 0.140 0.000 1.155 316 Y CA 1.130 59.280 58.100 0.083 0.000 1.164 316 Y CB -0.528 38.078 38.460 0.244 0.000 0.978 316 Y HN 0.010 nan 8.280 nan 0.000 0.513 317 R N -0.315 120.348 120.500 0.271 0.000 2.091 317 R HA -0.137 4.204 4.340 0.003 0.000 0.238 317 R C 2.268 178.637 176.300 0.115 0.000 1.136 317 R CA 1.887 58.096 56.100 0.182 0.000 0.959 317 R CB -0.733 29.647 30.300 0.133 0.000 0.856 317 R HN 0.269 nan 8.270 nan 0.000 0.437 318 T N 0.885 115.471 114.554 0.053 0.000 2.622 318 T HA -0.120 4.232 4.350 0.003 0.000 0.266 318 T C 2.029 176.685 174.700 -0.073 0.000 1.047 318 T CA 1.558 63.660 62.100 0.002 0.000 1.159 318 T CB -0.260 68.619 68.868 0.018 0.000 0.863 318 T HN -0.007 nan 8.240 nan 0.000 0.422 319 V N 0.609 120.386 119.914 -0.228 0.000 2.380 319 V HA -0.156 3.965 4.120 0.003 0.000 0.251 319 V C 1.775 177.609 176.094 -0.434 0.000 1.063 319 V CA 1.659 63.711 62.300 -0.414 0.000 1.055 319 V CB -0.723 30.687 31.823 -0.688 0.000 0.657 319 V HN 0.468 nan 8.190 nan 0.000 0.455 320 F N 0.235 120.120 119.950 -0.108 0.000 2.660 320 F HA 0.465 4.994 4.527 0.003 0.000 0.302 320 F C 1.673 177.440 175.800 -0.054 0.000 1.103 320 F CA 0.441 58.397 58.000 -0.074 0.000 1.340 320 F CB -0.331 38.636 39.000 -0.055 0.000 1.048 320 F HN 0.228 nan 8.300 nan 0.000 0.551 321 G N 1.272 110.103 108.800 0.051 0.000 2.323 321 G HA2 -0.229 3.733 3.960 0.003 0.000 0.292 321 G HA3 -0.229 3.733 3.960 0.003 0.000 0.292 321 G C 0.402 175.324 174.900 0.036 0.000 1.040 321 G CA 0.633 45.746 45.100 0.020 0.000 0.942 321 G HN 0.731 nan 8.290 nan 0.000 0.506 322 V N -2.497 117.455 119.914 0.063 0.000 3.017 322 V HA 0.373 4.495 4.120 0.003 0.000 0.354 322 V C 0.576 176.698 176.094 0.046 0.000 1.389 322 V CA 0.023 62.353 62.300 0.049 0.000 1.163 322 V CB 0.041 31.900 31.823 0.060 0.000 1.178 322 V HN 0.472 nan 8.190 nan 0.000 0.547 323 D N -0.141 120.283 120.400 0.041 0.000 2.433 323 D HA 0.146 4.787 4.640 0.003 0.000 0.255 323 D C 0.748 177.063 176.300 0.025 0.000 1.226 323 D CA -0.297 53.729 54.000 0.043 0.000 1.015 323 D CB 1.550 42.376 40.800 0.044 0.000 1.091 323 D HN 0.241 nan 8.370 nan 0.000 0.527 324 E N -0.286 119.932 120.200 0.029 0.000 2.033 324 E HA -0.194 4.158 4.350 0.003 0.000 0.199 324 E C 1.991 178.592 176.600 0.003 0.000 1.011 324 E CA 2.081 58.493 56.400 0.019 0.000 0.815 324 E CB -0.282 29.433 29.700 0.024 0.000 0.755 324 E HN 0.534 nan 8.360 nan 0.000 0.451 325 T N 0.851 115.406 114.554 0.000 0.000 2.570 325 T HA -0.202 4.150 4.350 0.003 0.000 0.266 325 T C 2.132 176.812 174.700 -0.033 0.000 1.071 325 T CA 1.806 63.897 62.100 -0.015 0.000 1.172 325 T CB -0.440 68.420 68.868 -0.013 0.000 0.864 325 T HN 0.080 nan 8.240 nan 0.000 0.421 326 S N 1.222 116.902 115.700 -0.033 0.000 2.420 326 S HA -0.031 4.441 4.470 0.003 0.000 0.237 326 S C 1.986 176.539 174.600 -0.079 0.000 1.023 326 S CA 0.879 59.045 58.200 -0.057 0.000 0.991 326 S CB -0.482 62.694 63.200 -0.041 0.000 0.792 326 S HN 0.354 nan 8.310 nan 0.000 0.488 327 L N 0.762 121.955 121.223 -0.051 0.000 2.131 327 L HA -0.081 4.260 4.340 0.003 0.000 0.206 327 L C 2.658 179.487 176.870 -0.068 0.000 1.087 327 L CA 0.913 55.720 54.840 -0.055 0.000 0.767 327 L CB -0.514 41.539 42.059 -0.010 0.000 0.917 327 L HN 0.347 nan 8.230 nan 0.000 0.441 328 Q N -0.040 119.729 119.800 -0.050 0.000 2.020 328 Q HA -0.199 4.143 4.340 0.003 0.000 0.202 328 Q C 1.825 177.777 176.000 -0.080 0.000 0.982 328 Q CA 1.209 56.984 55.803 -0.046 0.000 0.838 328 Q CB -0.144 28.575 28.738 -0.031 0.000 0.899 328 Q HN 0.271 nan 8.270 nan 0.000 0.423 329 R N 0.648 121.091 120.500 -0.096 0.000 2.849 329 R HA 0.061 4.403 4.340 0.003 0.000 0.238 329 R C 0.824 177.002 176.300 -0.203 0.000 1.403 329 R CA 0.099 56.125 56.100 -0.123 0.000 1.303 329 R CB -0.063 30.174 30.300 -0.106 0.000 1.191 329 R HN 0.302 nan 8.270 nan 0.000 0.533 330 L N -1.961 119.109 121.223 -0.254 0.000 3.017 330 L HA 0.249 4.591 4.340 0.003 0.000 0.265 330 L C 1.579 178.153 176.870 -0.493 0.000 1.128 330 L CA 0.362 54.907 54.840 -0.492 0.000 0.984 330 L CB 0.268 42.026 42.059 -0.502 0.000 1.464 330 L HN 0.232 nan 8.230 nan 0.000 0.556 331 A N 0.325 123.032 122.820 -0.190 0.000 1.935 331 A HA -0.070 4.252 4.320 0.003 0.000 0.214 331 A C 2.028 179.613 177.584 0.002 0.000 1.178 331 A CA 0.767 52.796 52.037 -0.013 0.000 0.640 331 A CB -0.221 18.794 19.000 0.025 0.000 0.825 331 A HN 0.311 nan 8.150 nan 0.000 0.447 332 R N -0.055 120.414 120.500 -0.053 0.000 2.235 332 R HA -0.054 4.287 4.340 0.003 0.000 0.213 332 R C 0.393 176.671 176.300 -0.035 0.000 1.059 332 R CA 1.287 57.369 56.100 -0.030 0.000 0.997 332 R CB -0.209 30.064 30.300 -0.044 0.000 0.884 332 R HN 0.407 nan 8.270 nan 0.000 0.462 333 D N -1.546 118.785 120.400 -0.115 0.000 2.350 333 D HA -0.047 4.595 4.640 0.003 0.000 0.213 333 D C 0.599 176.922 176.300 0.039 0.000 1.031 333 D CA 0.553 54.479 54.000 -0.123 0.000 0.861 333 D CB 0.213 40.839 40.800 -0.289 0.000 0.926 333 D HN 0.243 nan 8.370 nan 0.000 0.520 334 W N 0.402 121.696 121.300 -0.009 0.000 2.714 334 W HA 0.271 4.933 4.660 0.003 0.000 0.353 334 W C 0.147 176.662 176.519 -0.007 0.000 0.999 334 W CA -0.498 56.842 57.345 -0.008 0.000 1.629 334 W CB -0.151 29.305 29.460 -0.008 0.000 1.106 334 W HN -0.050 nan 8.180 nan 0.000 0.545 335 E N 0.086 120.399 120.200 0.189 0.000 2.539 335 E HA -0.261 4.090 4.350 0.003 0.000 0.253 335 E C -0.051 176.616 176.600 0.111 0.000 1.145 335 E CA 0.453 56.919 56.400 0.110 0.000 0.738 335 E CB -1.434 28.315 29.700 0.082 0.000 1.308 335 E HN 0.107 nan 8.360 nan 0.000 0.409 336 I N 0.224 120.885 120.570 0.153 0.000 3.100 336 I HA 0.218 4.389 4.170 0.003 0.000 0.312 336 I C 0.247 176.424 176.117 0.100 0.000 1.063 336 I CA -0.551 60.828 61.300 0.132 0.000 1.031 336 I CB 1.427 39.545 38.000 0.197 0.000 1.243 336 I HN -0.045 nan 8.210 nan 0.000 0.483 337 E N 1.520 121.767 120.200 0.080 0.000 2.266 337 E HA 0.222 4.574 4.350 0.003 0.000 0.277 337 E C 0.825 177.463 176.600 0.064 0.000 1.018 337 E CA -0.479 55.956 56.400 0.058 0.000 0.840 337 E CB 1.662 31.388 29.700 0.043 0.000 1.082 337 E HN 0.429 nan 8.360 nan 0.000 0.395 338 V N 3.097 123.038 119.914 0.045 0.000 2.250 338 V HA -0.352 3.769 4.120 0.003 0.000 0.253 338 V C 1.210 177.332 176.094 0.047 0.000 1.065 338 V CA 2.362 64.685 62.300 0.039 0.000 1.039 338 V CB -0.511 31.326 31.823 0.023 0.000 0.647 338 V HN 0.719 nan 8.190 nan 0.000 0.446 339 D N -0.917 119.507 120.400 0.040 0.000 2.228 339 D HA -0.170 4.472 4.640 0.003 0.000 0.203 339 D C 2.343 178.671 176.300 0.045 0.000 0.988 339 D CA 0.887 54.910 54.000 0.038 0.000 0.864 339 D CB -0.196 40.622 40.800 0.031 0.000 0.928 339 D HN 0.439 nan 8.370 nan 0.000 0.469 340 Q N 0.001 119.834 119.800 0.055 0.000 2.079 340 Q HA -0.069 4.273 4.340 0.003 0.000 0.200 340 Q C 2.423 178.474 176.000 0.084 0.000 0.974 340 Q CA 0.658 56.497 55.803 0.061 0.000 0.840 340 Q CB -0.298 28.481 28.738 0.067 0.000 0.898 340 Q HN 0.292 nan 8.270 nan 0.000 0.430 341 V N 1.618 121.603 119.914 0.118 0.000 2.270 341 V HA -0.238 3.884 4.120 0.003 0.000 0.245 341 V C 2.125 178.280 176.094 0.101 0.000 1.043 341 V CA 1.842 64.238 62.300 0.160 0.000 1.014 341 V CB -0.624 31.293 31.823 0.157 0.000 0.645 341 V HN 0.381 nan 8.190 nan 0.000 0.447 342 E N 0.637 120.878 120.200 0.068 0.000 2.171 342 E HA -0.266 4.086 4.350 0.003 0.000 0.197 342 E C 2.224 178.847 176.600 0.039 0.000 0.997 342 E CA 1.409 57.837 56.400 0.047 0.000 0.810 342 E CB -0.358 29.365 29.700 0.038 0.000 0.738 342 E HN 0.619 nan 8.360 nan 0.000 0.467 343 A N 0.962 123.806 122.820 0.040 0.000 2.015 343 A HA -0.120 4.202 4.320 0.003 0.000 0.219 343 A C 2.082 179.681 177.584 0.025 0.000 1.163 343 A CA 0.963 53.017 52.037 0.028 0.000 0.646 343 A CB -0.395 18.619 19.000 0.025 0.000 0.806 343 A HN 0.148 nan 8.150 nan 0.000 0.448 344 M N -0.241 119.382 119.600 0.038 0.000 2.374 344 M HA 0.061 4.542 4.480 0.003 0.000 0.264 344 M C 0.901 177.215 176.300 0.023 0.000 1.067 344 M CA 0.870 56.190 55.300 0.033 0.000 1.103 344 M CB -0.450 32.188 32.600 0.064 0.000 1.402 344 M HN 0.651 nan 8.290 nan 0.000 0.444 345 I N -3.869 116.713 120.570 0.021 0.000 3.436 345 I HA 0.340 4.512 4.170 0.003 0.000 0.300 345 I C 0.214 176.323 176.117 -0.013 0.000 1.131 345 I CA -1.006 60.294 61.300 -0.000 0.000 1.001 345 I CB 1.695 39.696 38.000 0.002 0.000 1.305 345 I HN -0.166 nan 8.210 nan 0.000 0.494 346 K N -0.043 120.334 120.400 -0.039 0.000 2.435 346 K HA 0.148 4.469 4.320 0.003 0.000 0.199 346 K C 1.823 178.378 176.600 -0.074 0.000 1.153 346 K CA 0.517 56.775 56.287 -0.048 0.000 0.974 346 K CB 0.577 33.037 32.500 -0.067 0.000 0.997 346 K HN 0.631 nan 8.250 nan 0.000 0.547 347 S N 2.148 117.795 115.700 -0.088 0.000 2.383 347 S HA -0.053 4.419 4.470 0.003 0.000 0.229 347 S C -1.008 173.549 174.600 -0.071 0.000 1.030 347 S CA 1.188 59.323 58.200 -0.108 0.000 1.002 347 S CB -0.522 62.635 63.200 -0.070 0.000 0.829 347 S HN 0.059 nan 8.310 nan 0.000 0.467 348 P HA 0.160 nan 4.420 nan 0.000 0.226 348 P C 1.056 178.365 177.300 0.014 0.000 1.153 348 P CA 0.994 64.102 63.100 0.012 0.000 0.777 348 P CB -0.076 31.638 31.700 0.023 0.000 0.794 349 A N -0.636 122.179 122.820 -0.009 0.000 1.935 349 A HA -0.062 4.259 4.320 0.003 0.000 0.214 349 A C 2.139 179.705 177.584 -0.030 0.000 1.178 349 A CA 0.882 52.921 52.037 0.002 0.000 0.640 349 A CB -1.497 17.511 19.000 0.014 0.000 0.825 349 A HN -0.047 nan 8.150 nan 0.000 0.447 350 V N -1.079 118.766 119.914 -0.115 0.000 2.285 350 V HA -0.360 3.761 4.120 0.003 0.000 0.260 350 V C 1.898 177.736 176.094 -0.427 0.000 1.089 350 V CA 2.513 64.633 62.300 -0.300 0.000 1.082 350 V CB -1.042 30.394 31.823 -0.645 0.000 0.681 350 V HN 0.625 nan 8.190 nan 0.000 0.452 351 F N -1.005 118.958 119.950 0.022 0.000 2.654 351 F HA 0.320 4.849 4.527 0.003 0.000 0.303 351 F C 1.060 176.875 175.800 0.024 0.000 1.099 351 F CA -0.345 57.673 58.000 0.030 0.000 1.270 351 F CB 0.362 39.383 39.000 0.034 0.000 1.024 351 F HN -0.077 nan 8.300 nan 0.000 0.548 352 K N 2.977 123.461 120.400 0.140 0.000 2.378 352 K HA 0.194 4.515 4.320 0.003 0.000 0.288 352 K C -2.382 174.265 176.600 0.078 0.000 1.057 352 K CA -1.756 54.588 56.287 0.096 0.000 0.971 352 K CB 0.491 33.026 32.500 0.059 0.000 0.975 352 K HN -0.106 nan 8.250 nan 0.000 0.475 353 P HA 0.009 nan 4.420 nan 0.000 0.265 353 P C -1.275 176.048 177.300 0.038 0.000 1.187 353 P CA 0.104 63.238 63.100 0.057 0.000 0.766 353 P CB 0.838 32.568 31.700 0.050 0.000 0.820 354 T N 1.317 115.888 114.554 0.029 0.000 2.956 354 T HA 0.152 4.504 4.350 0.003 0.000 0.312 354 T C 0.217 174.925 174.700 0.013 0.000 1.151 354 T CA -0.358 61.753 62.100 0.018 0.000 1.024 354 T CB 1.649 70.524 68.868 0.011 0.000 1.140 354 T HN 0.172 nan 8.240 nan 0.000 0.473 355 D N 0.995 121.401 120.400 0.011 0.000 2.183 355 D HA -0.027 4.615 4.640 0.003 0.000 0.203 355 D C 1.693 177.995 176.300 0.003 0.000 0.969 355 D CA 0.982 54.986 54.000 0.008 0.000 0.842 355 D CB 0.320 41.124 40.800 0.007 0.000 0.957 355 D HN 0.654 nan 8.370 nan 0.000 0.484 356 E N 0.075 120.276 120.200 0.002 0.000 2.358 356 E HA -0.016 4.335 4.350 0.003 0.000 0.195 356 E C 0.607 177.201 176.600 -0.009 0.000 1.010 356 E CA 0.365 56.763 56.400 -0.003 0.000 0.856 356 E CB 0.405 30.104 29.700 -0.001 0.000 0.795 356 E HN 0.314 nan 8.360 nan 0.000 0.504 357 E N 0.699 120.892 120.200 -0.011 0.000 2.363 357 E HA 0.100 4.451 4.350 0.003 0.000 0.281 357 E C -0.937 175.650 176.600 -0.022 0.000 0.953 357 E CA -0.549 55.836 56.400 -0.024 0.000 0.778 357 E CB 1.442 31.122 29.700 -0.035 0.000 1.220 357 E HN -0.007 nan 8.360 nan 0.000 0.431 358 T N 1.765 116.301 114.554 -0.029 0.000 2.882 358 T HA 0.223 4.574 4.350 0.003 0.000 0.287 358 T C 1.367 176.048 174.700 -0.031 0.000 1.014 358 T CA -0.864 61.224 62.100 -0.019 0.000 1.049 358 T CB 0.913 69.770 68.868 -0.019 0.000 1.001 358 T HN 0.550 nan 8.240 nan 0.000 0.525 359 I N 0.761 121.334 120.570 0.005 0.000 2.454 359 I HA -0.121 4.050 4.170 0.003 0.000 0.254 359 I C 2.323 178.430 176.117 -0.016 0.000 1.156 359 I CA 1.424 62.736 61.300 0.020 0.000 1.433 359 I CB -0.743 37.335 38.000 0.130 0.000 1.082 359 I HN 0.851 nan 8.210 nan 0.000 0.432 360 Q N 0.747 120.537 119.800 -0.017 0.000 2.049 360 Q HA -0.206 4.136 4.340 0.003 0.000 0.198 360 Q C 1.920 177.866 176.000 -0.089 0.000 0.971 360 Q CA 1.466 57.246 55.803 -0.038 0.000 0.833 360 Q CB 0.060 28.778 28.738 -0.034 0.000 0.896 360 Q HN 0.578 nan 8.270 nan 0.000 0.434 361 E N 0.147 120.291 120.200 -0.094 0.000 2.085 361 E HA -0.225 4.127 4.350 0.003 0.000 0.194 361 E C 2.173 178.666 176.600 -0.178 0.000 0.994 361 E CA 0.990 57.321 56.400 -0.115 0.000 0.801 361 E CB -0.153 29.493 29.700 -0.090 0.000 0.743 361 E HN 0.203 nan 8.360 nan 0.000 0.453 362 R N 0.908 121.267 120.500 -0.235 0.000 2.070 362 R HA -0.109 4.233 4.340 0.003 0.000 0.233 362 R C 2.422 178.303 176.300 -0.699 0.000 1.137 362 R CA 1.053 56.875 56.100 -0.463 0.000 0.945 362 R CB -0.185 29.846 30.300 -0.449 0.000 0.845 362 R HN 0.132 nan 8.270 nan 0.000 0.430 363 L N 0.021 120.997 121.223 -0.413 0.000 2.083 363 L HA -0.166 4.175 4.340 0.003 0.000 0.209 363 L C 2.614 179.395 176.870 -0.148 0.000 1.083 363 L CA 1.383 56.088 54.840 -0.226 0.000 0.752 363 L CB -0.506 41.552 42.059 -0.002 0.000 0.899 363 L HN 0.333 nan 8.230 nan 0.000 0.433 364 S N -0.196 115.416 115.700 -0.147 0.000 2.368 364 S HA -0.214 4.258 4.470 0.003 0.000 0.225 364 S C 2.196 176.740 174.600 -0.094 0.000 1.030 364 S CA 1.186 59.326 58.200 -0.100 0.000 0.999 364 S CB -0.138 62.999 63.200 -0.106 0.000 0.844 364 S HN 0.319 nan 8.310 nan 0.000 0.459 365 R N -0.966 119.445 120.500 -0.147 0.000 2.081 365 R HA -0.102 4.240 4.340 0.003 0.000 0.235 365 R C 1.928 178.221 176.300 -0.012 0.000 1.131 365 R CA 1.554 57.605 56.100 -0.083 0.000 0.960 365 R CB -0.480 29.761 30.300 -0.099 0.000 0.856 365 R HN 0.456 nan 8.270 nan 0.000 0.436 366 Y N 1.088 121.254 120.300 -0.224 0.000 2.097 366 Y HA -0.220 4.332 4.550 0.003 0.000 0.282 366 Y C 2.348 177.997 175.900 -0.418 0.000 1.152 366 Y CA 0.795 58.542 58.100 -0.589 0.000 1.136 366 Y CB -0.864 37.210 38.460 -0.644 0.000 0.975 366 Y HN 0.042 nan 8.280 nan 0.000 0.498 367 I N -0.266 120.301 120.570 -0.005 0.000 2.151 367 I HA -0.392 3.780 4.170 0.003 0.000 0.243 367 I C 2.348 178.517 176.117 0.086 0.000 1.080 367 I CA 1.563 62.908 61.300 0.075 0.000 1.339 367 I CB -0.368 37.672 38.000 0.066 0.000 1.039 367 I HN 0.195 nan 8.210 nan 0.000 0.409 368 Q N 0.616 120.436 119.800 0.034 0.000 2.045 368 Q HA -0.252 4.090 4.340 0.003 0.000 0.206 368 Q C 2.045 178.069 176.000 0.040 0.000 0.991 368 Q CA 1.829 57.649 55.803 0.027 0.000 0.851 368 Q CB -0.254 28.489 28.738 0.009 0.000 0.911 368 Q HN 0.463 nan 8.270 nan 0.000 0.418 369 E N -0.670 119.566 120.200 0.059 0.000 2.038 369 E HA -0.217 4.135 4.350 0.003 0.000 0.195 369 E C 1.728 178.401 176.600 0.122 0.000 1.000 369 E CA 1.155 57.612 56.400 0.095 0.000 0.803 369 E CB -0.305 29.491 29.700 0.161 0.000 0.750 369 E HN 0.281 nan 8.360 nan 0.000 0.448 370 F N 1.202 121.203 119.950 0.085 0.000 2.043 370 F HA -0.316 4.213 4.527 0.003 0.000 0.297 370 F C 2.334 178.161 175.800 0.045 0.000 1.121 370 F CA 1.649 59.753 58.000 0.174 0.000 1.199 370 F CB -0.422 38.748 39.000 0.283 0.000 0.968 370 F HN 0.079 nan 8.300 nan 0.000 0.478 371 C N 0.005 119.352 119.300 0.080 0.000 2.419 371 C HA -0.101 4.361 4.460 0.003 0.000 0.281 371 C C 2.620 177.420 174.990 -0.317 0.000 1.336 371 C CA 0.750 59.635 59.018 -0.222 0.000 1.770 371 C CB -1.571 25.974 27.740 -0.324 0.000 1.929 371 C HN 0.635 nan 8.230 nan 0.000 0.509 372 L N 1.284 122.400 121.223 -0.179 0.000 2.240 372 L HA 0.128 4.470 4.340 0.003 0.000 0.211 372 L C 2.373 179.146 176.870 -0.162 0.000 1.106 372 L CA 2.001 56.751 54.840 -0.149 0.000 0.793 372 L CB -0.513 41.503 42.059 -0.071 0.000 0.927 372 L HN 0.202 nan 8.230 nan 0.000 0.446 373 A N -1.009 121.693 122.820 -0.198 0.000 1.984 373 A HA 0.043 4.365 4.320 0.003 0.000 0.214 373 A C 1.823 179.236 177.584 -0.286 0.000 1.173 373 A CA 1.051 52.962 52.037 -0.209 0.000 0.673 373 A CB -0.255 18.634 19.000 -0.185 0.000 0.830 373 A HN 0.570 nan 8.150 nan 0.000 0.453 374 N N -1.093 117.351 118.700 -0.426 0.000 2.210 374 N HA 0.275 5.016 4.740 0.003 0.000 0.203 374 N C 0.901 176.269 175.510 -0.238 0.000 1.175 374 N CA 0.828 53.642 53.050 -0.393 0.000 0.894 374 N CB 1.203 39.272 38.487 -0.697 0.000 1.041 374 N HN 0.540 nan 8.380 nan 0.000 0.506 375 G N 1.142 109.770 108.800 -0.286 0.000 2.681 375 G HA2 -0.301 3.660 3.960 0.003 0.000 0.220 375 G HA3 -0.301 3.660 3.960 0.003 0.000 0.220 375 G C -0.222 174.519 174.900 -0.265 0.000 1.353 375 G CA -0.247 44.678 45.100 -0.291 0.000 0.872 375 G HN 0.298 nan 8.290 nan 0.000 0.557 376 Y N 0.507 120.930 120.300 0.206 0.000 2.462 376 Y HA 0.422 4.974 4.550 0.003 0.000 0.261 376 Y C 2.098 178.315 175.900 0.529 0.000 1.146 376 Y CA 0.635 58.953 58.100 0.364 0.000 1.283 376 Y CB 0.214 38.897 38.460 0.372 0.000 1.090 376 Y HN 0.565 nan 8.280 nan 0.000 0.526 377 L N -1.407 120.095 121.223 0.464 0.000 4.937 377 L HA -0.293 4.048 4.340 0.003 0.000 0.422 377 L C -0.655 176.527 176.870 0.519 0.000 1.059 377 L CA 0.395 55.514 54.840 0.466 0.000 1.111 377 L CB -2.287 40.143 42.059 0.618 0.000 2.033 377 L HN 0.117 nan 8.230 nan 0.000 0.708 378 L N -2.124 119.342 121.223 0.405 0.000 2.403 378 L HA 0.673 5.015 4.340 0.003 0.000 0.253 378 L C -2.107 174.850 176.870 0.144 0.000 1.045 378 L CA -1.893 53.125 54.840 0.298 0.000 0.845 378 L CB 1.585 43.768 42.059 0.207 0.000 1.447 378 L HN -0.333 nan 8.230 nan 0.000 0.411 379 P HA -0.001 nan 4.420 nan 0.000 0.270 379 P C -0.961 176.297 177.300 -0.070 0.000 1.227 379 P CA -0.357 62.766 63.100 0.038 0.000 0.788 379 P CB 0.373 32.101 31.700 0.047 0.000 0.926 380 K N 2.233 122.605 120.400 -0.047 0.000 2.524 380 K HA -0.106 4.216 4.320 0.003 0.000 0.279 380 K C 0.243 176.730 176.600 -0.189 0.000 0.993 380 K CA 0.376 56.610 56.287 -0.088 0.000 1.030 380 K CB -0.281 32.216 32.500 -0.006 0.000 0.891 380 K HN 0.440 nan 8.250 nan 0.000 0.488 381 N N 0.751 119.256 118.700 -0.326 0.000 2.909 381 N HA -0.164 4.578 4.740 0.003 0.000 0.242 381 N C -1.258 173.970 175.510 -0.469 0.000 0.975 381 N CA 1.217 54.112 53.050 -0.258 0.000 0.921 381 N CB -1.018 37.451 38.487 -0.029 0.000 1.112 381 N HN 0.405 nan 8.380 nan 0.000 0.581 382 S N 0.122 115.331 115.700 -0.818 0.000 2.519 382 S HA 0.795 5.267 4.470 0.003 0.000 0.309 382 S C -0.712 173.413 174.600 -0.792 0.000 1.100 382 S CA -0.503 57.378 58.200 -0.532 0.000 1.059 382 S CB 1.057 64.115 63.200 -0.237 0.000 1.008 382 S HN 0.224 nan 8.310 nan 0.000 0.478 383 F N 1.169 121.127 119.950 0.014 0.000 2.626 383 F HA 0.561 5.089 4.527 0.003 0.000 0.311 383 F C -0.250 175.592 175.800 0.070 0.000 1.088 383 F CA -1.182 56.901 58.000 0.138 0.000 0.949 383 F CB 0.737 39.822 39.000 0.141 0.000 1.322 383 F HN 0.249 nan 8.300 nan 0.000 0.461 384 L N 1.433 122.843 121.223 0.313 0.000 2.456 384 L HA 0.384 4.726 4.340 0.003 0.000 0.257 384 L C 0.331 177.346 176.870 0.241 0.000 1.162 384 L CA -0.896 53.957 54.840 0.022 0.000 0.808 384 L CB 0.647 42.548 42.059 -0.262 0.000 1.136 384 L HN 0.562 nan 8.230 nan 0.000 0.466 385 K N 0.751 121.312 120.400 0.268 0.000 2.230 385 K HA 0.015 4.337 4.320 0.003 0.000 0.253 385 K C 0.946 177.658 176.600 0.187 0.000 1.008 385 K CA -0.245 56.169 56.287 0.211 0.000 0.910 385 K CB 0.554 33.140 32.500 0.143 0.000 0.994 385 K HN 0.509 nan 8.250 nan 0.000 0.495 386 E N 1.044 121.328 120.200 0.140 0.000 2.070 386 E HA -0.262 4.090 4.350 0.003 0.000 0.197 386 E C 1.836 178.437 176.600 0.002 0.000 1.004 386 E CA 1.241 57.735 56.400 0.157 0.000 0.805 386 E CB -0.212 29.529 29.700 0.068 0.000 0.744 386 E HN 0.519 nan 8.360 nan 0.000 0.451 387 I N 0.377 120.812 120.570 -0.225 0.000 2.315 387 I HA -0.306 3.865 4.170 0.003 0.000 0.251 387 I C 1.656 177.477 176.117 -0.493 0.000 1.125 387 I CA 1.334 62.381 61.300 -0.422 0.000 1.392 387 I CB 0.005 37.633 38.000 -0.620 0.000 1.065 387 I HN 0.060 nan 8.210 nan 0.000 0.424 388 F N -1.100 118.747 119.950 -0.171 0.000 2.293 388 F HA -0.139 4.389 4.527 0.003 0.000 0.297 388 F C 2.018 177.620 175.800 -0.330 0.000 1.089 388 F CA 0.758 58.580 58.000 -0.297 0.000 1.377 388 F CB -0.638 38.160 39.000 -0.336 0.000 1.051 388 F HN 0.001 nan 8.300 nan 0.000 0.511 389 Y N -0.574 119.785 120.300 0.099 0.000 2.242 389 Y HA -0.192 4.359 4.550 0.003 0.000 0.291 389 Y C 2.234 177.982 175.900 -0.254 0.000 1.137 389 Y CA 0.348 58.425 58.100 -0.037 0.000 1.181 389 Y CB -0.310 38.210 38.460 0.099 0.000 0.989 389 Y HN -0.021 nan 8.280 nan 0.000 0.527 390 L N 0.616 121.802 121.223 -0.061 0.000 2.017 390 L HA -0.207 4.134 4.340 0.003 0.000 0.208 390 L C 2.096 178.737 176.870 -0.382 0.000 1.073 390 L CA 1.719 56.424 54.840 -0.225 0.000 0.745 390 L CB -0.902 40.959 42.059 -0.328 0.000 0.894 390 L HN 0.126 nan 8.230 nan 0.000 0.432 391 K N -1.637 118.583 120.400 -0.301 0.000 2.152 391 K HA -0.212 4.110 4.320 0.003 0.000 0.206 391 K C 2.171 178.823 176.600 0.086 0.000 1.048 391 K CA 1.520 57.752 56.287 -0.092 0.000 0.933 391 K CB -0.303 32.187 32.500 -0.016 0.000 0.721 391 K HN 0.365 nan 8.250 nan 0.000 0.447 392 Y N -0.789 119.496 120.300 -0.025 0.000 2.220 392 Y HA -0.261 4.290 4.550 0.003 0.000 0.291 392 Y C 2.417 178.335 175.900 0.030 0.000 1.129 392 Y CA 0.926 59.005 58.100 -0.036 0.000 1.161 392 Y CB -0.192 38.113 38.460 -0.259 0.000 0.997 392 Y HN 0.048 nan 8.280 nan 0.000 0.522 393 Y N -0.332 119.958 120.300 -0.016 0.000 2.128 393 Y HA -0.317 4.235 4.550 0.003 0.000 0.284 393 Y C 1.926 178.022 175.900 0.327 0.000 1.154 393 Y CA 1.434 59.657 58.100 0.206 0.000 1.149 393 Y CB -0.660 37.913 38.460 0.188 0.000 0.976 393 Y HN 0.028 nan 8.280 nan 0.000 0.505 394 F N -0.802 119.250 119.950 0.171 0.000 2.171 394 F HA -0.177 4.352 4.527 0.003 0.000 0.300 394 F C 2.196 178.030 175.800 0.057 0.000 1.090 394 F CA 0.891 58.974 58.000 0.140 0.000 1.293 394 F CB -1.397 37.812 39.000 0.350 0.000 1.013 394 F HN 0.188 nan 8.300 nan 0.000 0.486 395 L N 0.295 121.642 121.223 0.207 0.000 2.056 395 L HA -0.167 4.175 4.340 0.003 0.000 0.207 395 L C 1.937 178.697 176.870 -0.184 0.000 1.078 395 L CA 1.899 56.630 54.840 -0.181 0.000 0.749 395 L CB -0.966 40.968 42.059 -0.208 0.000 0.901 395 L HN -0.079 nan 8.230 nan 0.000 0.433 396 D N -0.826 119.532 120.400 -0.070 0.000 2.117 396 D HA -0.227 4.415 4.640 0.003 0.000 0.198 396 D C 2.211 178.370 176.300 -0.235 0.000 0.982 396 D CA 1.638 55.562 54.000 -0.127 0.000 0.828 396 D CB -0.154 40.615 40.800 -0.051 0.000 0.967 396 D HN 0.403 nan 8.370 nan 0.000 0.464 397 M N 0.351 119.773 119.600 -0.296 0.000 2.065 397 M HA -0.183 4.299 4.480 0.003 0.000 0.259 397 M C 2.005 178.161 176.300 -0.240 0.000 1.069 397 M CA 1.330 56.444 55.300 -0.309 0.000 1.110 397 M CB -0.000 32.374 32.600 -0.376 0.000 1.328 397 M HN -0.147 nan 8.290 nan 0.000 0.405 398 V N 0.465 120.241 119.914 -0.230 0.000 2.490 398 V HA -0.242 3.879 4.120 0.003 0.000 0.250 398 V C 2.544 178.340 176.094 -0.497 0.000 1.061 398 V CA 2.184 64.326 62.300 -0.264 0.000 1.064 398 V CB -1.241 30.488 31.823 -0.156 0.000 0.670 398 V HN 0.759 nan 8.190 nan 0.000 0.461 399 T N -2.851 111.305 114.554 -0.663 0.000 2.942 399 T HA -0.109 4.243 4.350 0.003 0.000 0.265 399 T C 1.710 176.234 174.700 -0.292 0.000 1.062 399 T CA 0.913 62.587 62.100 -0.710 0.000 1.139 399 T CB -0.184 68.335 68.868 -0.581 0.000 0.883 399 T HN 0.374 nan 8.240 nan 0.000 0.468 400 E N 1.802 121.867 120.200 -0.225 0.000 2.072 400 E HA -0.100 4.252 4.350 0.003 0.000 0.191 400 E C 2.063 178.605 176.600 -0.097 0.000 0.985 400 E CA 1.184 57.504 56.400 -0.133 0.000 0.801 400 E CB -0.512 29.110 29.700 -0.129 0.000 0.750 400 E HN 0.572 nan 8.360 nan 0.000 0.452 401 D N 0.930 121.264 120.400 -0.110 0.000 2.092 401 D HA -0.156 4.486 4.640 0.003 0.000 0.193 401 D C 1.882 178.172 176.300 -0.017 0.000 0.994 401 D CA 1.742 55.708 54.000 -0.055 0.000 0.828 401 D CB -0.417 40.350 40.800 -0.055 0.000 0.963 401 D HN 0.167 nan 8.370 nan 0.000 0.450 402 A N 1.109 123.916 122.820 -0.021 0.000 1.917 402 A HA -0.257 4.064 4.320 0.003 0.000 0.219 402 A C 2.048 179.659 177.584 0.045 0.000 1.182 402 A CA 1.883 53.952 52.037 0.052 0.000 0.633 402 A CB -0.503 18.590 19.000 0.155 0.000 0.819 402 A HN 0.207 nan 8.150 nan 0.000 0.448 403 K N -1.194 119.214 120.400 0.014 0.000 2.217 403 K HA -0.045 4.277 4.320 0.003 0.000 0.202 403 K C 2.022 178.632 176.600 0.016 0.000 1.051 403 K CA 1.401 57.697 56.287 0.014 0.000 0.952 403 K CB -0.241 32.255 32.500 -0.006 0.000 0.736 403 K HN 0.479 nan 8.250 nan 0.000 0.453 404 T N 1.865 116.426 114.554 0.012 0.000 2.668 404 T HA -0.050 4.301 4.350 0.003 0.000 0.258 404 T C 1.859 176.595 174.700 0.060 0.000 1.051 404 T CA 0.953 63.065 62.100 0.021 0.000 1.155 404 T CB -0.177 68.697 68.868 0.010 0.000 0.864 404 T HN 0.069 nan 8.240 nan 0.000 0.413 405 L N 0.595 121.872 121.223 0.090 0.000 1.989 405 L HA -0.098 4.244 4.340 0.003 0.000 0.211 405 L C 2.545 179.516 176.870 0.169 0.000 1.071 405 L CA 0.987 55.931 54.840 0.173 0.000 0.749 405 L CB -0.759 41.386 42.059 0.143 0.000 0.890 405 L HN 0.215 nan 8.230 nan 0.000 0.431 406 L N 0.648 121.932 121.223 0.100 0.000 2.021 406 L HA -0.299 4.043 4.340 0.003 0.000 0.215 406 L C 2.663 179.584 176.870 0.084 0.000 1.074 406 L CA 2.116 57.004 54.840 0.080 0.000 0.760 406 L CB -0.665 41.422 42.059 0.047 0.000 0.889 406 L HN 0.217 nan 8.230 nan 0.000 0.433 407 K N -0.796 119.641 120.400 0.062 0.000 2.032 407 K HA -0.289 4.033 4.320 0.003 0.000 0.209 407 K C 2.128 178.757 176.600 0.049 0.000 1.048 407 K CA 1.936 58.247 56.287 0.040 0.000 0.927 407 K CB -0.267 32.244 32.500 0.017 0.000 0.712 407 K HN 0.370 nan 8.250 nan 0.000 0.441 408 E N 0.845 121.086 120.200 0.069 0.000 2.150 408 E HA -0.095 4.256 4.350 0.003 0.000 0.193 408 E C 1.694 178.377 176.600 0.139 0.000 0.985 408 E CA 1.127 57.540 56.400 0.021 0.000 0.814 408 E CB -0.098 29.572 29.700 -0.051 0.000 0.752 408 E HN 0.481 nan 8.360 nan 0.000 0.466 409 I N -0.379 120.369 120.570 0.297 0.000 2.756 409 I HA -0.238 3.934 4.170 0.003 0.000 0.262 409 I C 1.618 177.844 176.117 0.182 0.000 1.225 409 I CA 0.314 61.823 61.300 0.348 0.000 1.472 409 I CB -0.110 38.025 38.000 0.225 0.000 1.094 409 I HN 0.244 nan 8.210 nan 0.000 0.454 410 C N 0.131 119.496 119.300 0.108 0.000 2.533 410 C HA 0.096 4.558 4.460 0.003 0.000 0.272 410 C C 2.574 177.592 174.990 0.046 0.000 1.371 410 C CA -0.096 58.963 59.018 0.067 0.000 1.758 410 C CB -0.599 27.165 27.740 0.041 0.000 1.972 410 C HN 0.452 nan 8.230 nan 0.000 0.522 411 L N 0.501 121.739 121.223 0.025 0.000 2.027 411 L HA -0.067 4.274 4.340 0.003 0.000 0.206 411 L C 1.086 177.955 176.870 -0.001 0.000 1.074 411 L CA 1.336 56.171 54.840 -0.008 0.000 0.745 411 L CB -0.414 41.614 42.059 -0.051 0.000 0.898 411 L HN 0.302 nan 8.230 nan 0.000 0.433 412 K N 1.337 121.746 120.400 0.015 0.000 2.187 412 K HA 0.324 4.645 4.320 0.003 0.000 0.242 412 K C -0.440 176.207 176.600 0.077 0.000 1.179 412 K CA -0.002 56.308 56.287 0.038 0.000 1.097 412 K CB 0.181 32.713 32.500 0.052 0.000 1.634 412 K HN 0.175 nan 8.250 nan 0.000 0.335 413 L N -1.432 119.818 121.223 0.046 0.000 2.422 413 L HA 0.486 4.827 4.340 0.003 0.000 0.263 413 L C 1.422 178.307 176.870 0.025 0.000 1.110 413 L CA -0.639 54.226 54.840 0.042 0.000 1.065 413 L CB 1.117 43.200 42.059 0.039 0.000 1.701 413 L HN 0.487 nan 8.230 nan 0.000 0.548 414 G N -1.499 107.309 108.800 0.012 0.000 2.944 414 G HA2 0.441 4.403 3.960 0.003 0.000 0.223 414 G HA3 0.441 4.403 3.960 0.003 0.000 0.223 414 G C 0.468 175.368 174.900 -0.001 0.000 1.071 414 G CA 0.781 45.883 45.100 0.004 0.000 0.806 414 G HN 0.793 nan 8.290 nan 0.000 0.538 415 R N 0.000 120.500 120.500 0.000 0.000 2.786 415 R HA 0.000 4.342 4.340 0.003 0.000 0.208 415 R CA 0.000 56.100 56.100 0.001 0.000 0.921 415 R CB 0.000 30.302 30.300 0.004 0.000 0.687 415 R HN 0.000 nan 8.270 nan 0.000 0.535