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 2nac_1_B DATA FIRST_RESID 1 DATA SEQUENCE AKVLCVLYDD PVDGYPKTYA RDDLPKIDHY PGGQTLPTPK AIDFTPGQLL DATA SEQUENCE GSVSGELGLR KYLESNGHTL VVTSDKDGPD SVFERELVDA DVVISQPFWP DATA SEQUENCE AYLTPERIAK AKNLKLALTA GIGSDHVDLQ SAIDRNVTVA EVTYCNSISV DATA SEQUENCE AEHVVMMILS LVRNYLPSHE WARKGGWNIA DCVSHAYDLE AMHVGTVAAG DATA SEQUENCE RIGLAVLRRL APFDVHLHYT DRHRLPESVE KELNLTWHAT REDMYPVCDV DATA SEQUENCE VTLNCPLHPE TEHMINDETL KLFKRGAYIV NTARGKLCDR DAVARALESG DATA SEQUENCE RLAGYAGDVW FPQPAPKDHP WRTMPYNGMT PHISGTTLTA QARYAAGTRE DATA SEQUENCE ILECFFEGRP IRDEYLIVQG GALA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.711 177.584 0.211 0.000 1.274 1 A CA 0.000 52.182 52.037 0.242 0.000 0.836 1 A CB 0.000 19.203 19.000 0.338 0.000 0.831 2 K N 1.119 121.621 120.400 0.171 0.000 2.265 2 K HA 0.607 4.930 4.320 0.005 0.000 0.267 2 K C -1.444 175.241 176.600 0.141 0.000 0.994 2 K CA -0.338 56.028 56.287 0.132 0.000 0.860 2 K CB 1.384 33.937 32.500 0.088 0.000 1.099 2 K HN 0.501 nan 8.250 nan 0.000 0.448 3 V N 5.982 125.977 119.914 0.135 0.000 2.347 3 V HA 0.219 4.342 4.120 0.005 0.000 0.280 3 V C -0.444 175.710 176.094 0.100 0.000 1.021 3 V CA -0.936 61.437 62.300 0.120 0.000 0.847 3 V CB 1.110 33.016 31.823 0.138 0.000 0.990 3 V HN 0.583 nan 8.190 nan 0.000 0.444 4 L N 6.714 127.999 121.223 0.102 0.000 2.255 4 L HA 0.561 4.904 4.340 0.005 0.000 0.289 4 L C -0.391 176.567 176.870 0.146 0.000 1.046 4 L CA 0.140 55.058 54.840 0.130 0.000 0.816 4 L CB 0.819 42.965 42.059 0.145 0.000 1.197 4 L HN 0.779 nan 8.230 nan 0.000 0.427 5 C N 6.098 125.468 119.300 0.118 0.000 2.301 5 C HA 0.705 5.168 4.460 0.005 0.000 0.323 5 C C -0.350 174.681 174.990 0.069 0.000 1.265 5 C CA -0.591 58.473 59.018 0.076 0.000 1.503 5 C CB 0.450 28.219 27.740 0.049 0.000 2.195 5 C HN 0.633 nan 8.230 nan 0.000 0.477 6 V N 8.195 128.135 119.914 0.044 0.000 2.383 6 V HA 0.509 4.632 4.120 0.005 0.000 0.275 6 V C 0.076 176.201 176.094 0.051 0.000 1.036 6 V CA -0.051 62.279 62.300 0.049 0.000 0.889 6 V CB 1.081 32.877 31.823 -0.047 0.000 0.985 6 V HN 0.789 nan 8.190 nan 0.000 0.459 7 L N 4.436 125.684 121.223 0.041 0.000 2.327 7 L HA 0.638 4.980 4.340 0.005 0.000 0.258 7 L C -0.623 176.095 176.870 -0.254 0.000 1.024 7 L CA -1.067 53.699 54.840 -0.124 0.000 0.825 7 L CB 2.166 44.094 42.059 -0.218 0.000 1.386 7 L HN 0.695 nan 8.230 nan 0.000 0.417 8 Y N -1.893 118.204 120.300 -0.339 0.000 2.334 8 Y HA 0.416 4.969 4.550 0.004 0.000 0.325 8 Y C 0.044 175.626 175.900 -0.531 0.000 1.308 8 Y CA -1.335 56.275 58.100 -0.818 0.000 1.389 8 Y CB -0.061 38.016 38.460 -0.639 0.000 1.328 8 Y HN 0.360 nan 8.280 nan 0.000 0.532 9 D N 0.923 121.101 120.400 -0.371 0.000 2.368 9 D HA 0.025 4.668 4.640 0.005 0.000 0.240 9 D C -0.528 175.767 176.300 -0.008 0.000 1.169 9 D CA 0.125 54.015 54.000 -0.183 0.000 0.906 9 D CB 0.552 41.216 40.800 -0.227 0.000 1.187 9 D HN 0.555 nan 8.370 nan 0.000 0.435 10 D N 0.462 120.865 120.400 0.005 0.000 2.360 10 D HA 0.198 4.841 4.640 0.005 0.000 0.242 10 D C -1.934 174.390 176.300 0.040 0.000 1.184 10 D CA -0.878 53.169 54.000 0.079 0.000 0.930 10 D CB -0.076 40.779 40.800 0.092 0.000 1.161 10 D HN 0.045 nan 8.370 nan 0.000 0.447 11 P HA -0.021 nan 4.420 nan 0.000 0.270 11 P C 1.052 178.347 177.300 -0.009 0.000 1.227 11 P CA -0.385 62.713 63.100 -0.003 0.000 0.788 11 P CB 0.603 32.288 31.700 -0.024 0.000 0.926 12 V N 1.001 120.902 119.914 -0.021 0.000 2.380 12 V HA -0.231 3.892 4.120 0.005 0.000 0.251 12 V C 1.232 177.317 176.094 -0.015 0.000 1.063 12 V CA 2.539 64.827 62.300 -0.020 0.000 1.055 12 V CB -1.089 30.720 31.823 -0.024 0.000 0.657 12 V HN 0.703 nan 8.190 nan 0.000 0.455 13 D N -1.225 119.162 120.400 -0.020 0.000 2.388 13 D HA 0.409 5.052 4.640 0.005 0.000 0.221 13 D C 0.788 177.079 176.300 -0.015 0.000 1.133 13 D CA 0.703 54.691 54.000 -0.021 0.000 0.831 13 D CB 0.297 41.079 40.800 -0.030 0.000 0.962 13 D HN 0.507 nan 8.370 nan 0.000 0.502 14 G N -0.113 108.688 108.800 0.001 0.000 2.541 14 G HA2 -0.114 3.849 3.960 0.005 0.000 0.686 14 G HA3 -0.114 3.849 3.960 0.005 0.000 0.686 14 G C -1.370 173.561 174.900 0.051 0.000 1.286 14 G CA -0.966 44.153 45.100 0.033 0.000 0.894 14 G HN 0.199 nan 8.290 nan 0.000 0.575 15 Y N 2.343 122.623 120.300 -0.033 0.000 2.377 15 Y HA 0.527 5.079 4.550 0.005 0.000 0.330 15 Y C -1.393 174.471 175.900 -0.060 0.000 1.108 15 Y CA -1.346 56.738 58.100 -0.027 0.000 1.308 15 Y CB 0.850 39.306 38.460 -0.007 0.000 1.216 15 Y HN 0.510 nan 8.280 nan 0.000 0.518 16 P HA 0.079 nan 4.420 nan 0.000 0.271 16 P C -0.600 176.380 177.300 -0.534 0.000 1.216 16 P CA -0.101 62.640 63.100 -0.599 0.000 0.771 16 P CB 0.884 32.062 31.700 -0.871 0.000 0.864 17 K N 0.691 120.890 120.400 -0.334 0.000 2.244 17 K HA 0.095 4.418 4.320 0.005 0.000 0.200 17 K C 0.554 177.047 176.600 -0.178 0.000 1.052 17 K CA 0.530 56.731 56.287 -0.143 0.000 0.980 17 K CB -0.259 32.204 32.500 -0.061 0.000 0.838 17 K HN 0.522 nan 8.250 nan 0.000 0.481 18 T N -1.052 113.308 114.554 -0.324 0.000 2.856 18 T HA 0.537 4.890 4.350 0.005 0.000 0.283 18 T C -0.966 173.416 174.700 -0.530 0.000 1.008 18 T CA -0.761 61.186 62.100 -0.254 0.000 0.997 18 T CB 1.087 69.883 68.868 -0.119 0.000 0.992 18 T HN 0.084 nan 8.240 nan 0.000 0.454 19 Y N 0.203 120.472 120.300 -0.051 0.000 2.598 19 Y HA 0.658 5.211 4.550 0.005 0.000 0.340 19 Y C 1.510 177.390 175.900 -0.033 0.000 1.038 19 Y CA -1.102 56.967 58.100 -0.052 0.000 1.100 19 Y CB 1.630 40.060 38.460 -0.051 0.000 1.281 19 Y HN 0.807 nan 8.280 nan 0.000 0.488 20 A N 1.251 124.153 122.820 0.136 0.000 2.015 20 A HA -0.010 4.313 4.320 0.005 0.000 0.219 20 A C 0.648 178.269 177.584 0.063 0.000 1.163 20 A CA 1.146 53.223 52.037 0.066 0.000 0.646 20 A CB -0.463 18.567 19.000 0.050 0.000 0.806 20 A HN 0.707 nan 8.150 nan 0.000 0.448 21 R N -2.360 118.185 120.500 0.075 0.000 2.799 21 R HA 0.529 4.872 4.340 0.005 0.000 0.270 21 R C -1.095 175.230 176.300 0.040 0.000 1.010 21 R CA -0.567 55.560 56.100 0.045 0.000 0.916 21 R CB 0.654 30.968 30.300 0.024 0.000 1.228 21 R HN -0.108 nan 8.270 nan 0.000 0.469 22 D N 0.010 120.423 120.400 0.023 0.000 2.249 22 D HA 0.012 4.655 4.640 0.005 0.000 0.205 22 D C -0.311 175.986 176.300 -0.006 0.000 0.962 22 D CA 1.404 55.413 54.000 0.015 0.000 0.860 22 D CB 0.125 40.933 40.800 0.013 0.000 0.955 22 D HN 0.639 nan 8.370 nan 0.000 0.505 23 D N -1.305 119.088 120.400 -0.011 0.000 2.752 23 D HA 0.426 5.069 4.640 0.005 0.000 0.313 23 D C -0.822 175.465 176.300 -0.023 0.000 1.225 23 D CA -0.736 53.251 54.000 -0.021 0.000 0.976 23 D CB 1.088 41.877 40.800 -0.019 0.000 1.443 23 D HN -0.179 nan 8.370 nan 0.000 0.515 24 L N -0.668 120.540 121.223 -0.025 0.000 2.341 24 L HA 0.625 4.968 4.340 0.005 0.000 0.267 24 L C -2.213 174.643 176.870 -0.023 0.000 1.009 24 L CA -1.993 52.833 54.840 -0.023 0.000 0.819 24 L CB 1.683 43.727 42.059 -0.025 0.000 1.323 24 L HN 0.316 nan 8.230 nan 0.000 0.425 25 P HA 0.032 nan 4.420 nan 0.000 0.267 25 P C -0.949 176.330 177.300 -0.036 0.000 1.200 25 P CA -0.221 62.863 63.100 -0.026 0.000 0.772 25 P CB 0.446 32.132 31.700 -0.023 0.000 0.855 26 K N 3.285 123.662 120.400 -0.040 0.000 2.258 26 K HA 0.383 4.706 4.320 0.005 0.000 0.284 26 K C -0.831 175.727 176.600 -0.070 0.000 1.051 26 K CA -0.274 55.983 56.287 -0.050 0.000 0.923 26 K CB 0.124 32.599 32.500 -0.041 0.000 1.046 26 K HN 0.406 nan 8.250 nan 0.000 0.474 27 I N 3.617 124.128 120.570 -0.098 0.000 2.582 27 I HA 0.139 4.312 4.170 0.005 0.000 0.292 27 I C 0.137 176.152 176.117 -0.170 0.000 1.066 27 I CA -0.705 60.502 61.300 -0.156 0.000 1.053 27 I CB 2.205 40.093 38.000 -0.188 0.000 1.241 27 I HN 0.705 nan 8.210 nan 0.000 0.421 28 D N 2.165 122.460 120.400 -0.175 0.000 2.379 28 D HA 0.071 4.714 4.640 0.005 0.000 0.218 28 D C -0.026 176.229 176.300 -0.074 0.000 1.006 28 D CA 0.914 54.866 54.000 -0.080 0.000 0.893 28 D CB 0.562 41.423 40.800 0.103 0.000 1.019 28 D HN 0.713 nan 8.370 nan 0.000 0.503 29 H N -2.667 116.257 119.070 -0.244 0.000 2.960 29 H HA 0.435 4.993 4.556 0.004 0.000 0.323 29 H C -1.547 173.555 175.328 -0.376 0.000 1.326 29 H CA -1.003 54.868 56.048 -0.296 0.000 1.124 29 H CB 0.275 29.957 29.762 -0.134 0.000 1.853 29 H HN -0.298 nan 8.280 nan 0.000 0.536 30 Y N -0.236 119.948 120.300 -0.194 0.000 2.403 30 Y HA 0.381 4.935 4.550 0.006 0.000 0.323 30 Y C -2.164 173.610 175.900 -0.211 0.000 1.226 30 Y CA -2.810 55.022 58.100 -0.447 0.000 1.235 30 Y CB 0.744 38.627 38.460 -0.963 0.000 1.248 30 Y HN 0.526 nan 8.280 nan 0.000 0.489 31 P HA 0.093 nan 4.420 nan 0.000 0.261 31 P C 0.584 177.973 177.300 0.148 0.000 1.183 31 P CA 1.824 64.982 63.100 0.096 0.000 0.761 31 P CB 0.331 32.112 31.700 0.135 0.000 0.785 32 G N 2.612 111.510 108.800 0.164 0.000 2.218 32 G HA2 -0.062 3.901 3.960 0.005 0.000 0.216 32 G HA3 -0.062 3.901 3.960 0.005 0.000 0.216 32 G C 0.834 175.796 174.900 0.104 0.000 0.994 32 G CA 0.164 45.349 45.100 0.142 0.000 0.637 32 G HN 1.007 nan 8.290 nan 0.000 0.505 33 G N -0.624 108.251 108.800 0.125 0.000 2.213 33 G HA2 -0.169 3.794 3.960 0.005 0.000 0.226 33 G HA3 -0.169 3.794 3.960 0.005 0.000 0.226 33 G C 0.314 175.256 174.900 0.071 0.000 0.992 33 G CA 1.210 46.314 45.100 0.007 0.000 0.632 33 G HN 1.577 nan 8.290 nan 0.000 0.511 34 Q N 2.099 121.989 119.800 0.149 0.000 2.286 34 Q HA 0.408 4.751 4.340 0.005 0.000 0.290 34 Q C 1.016 177.139 176.000 0.204 0.000 1.049 34 Q CA 0.831 56.747 55.803 0.188 0.000 0.923 34 Q CB 0.274 29.172 28.738 0.267 0.000 1.183 34 Q HN 0.591 nan 8.270 nan 0.000 0.383 35 T N 1.317 115.948 114.554 0.127 0.000 2.882 35 T HA 0.352 4.705 4.350 0.005 0.000 0.287 35 T C 0.284 175.037 174.700 0.087 0.000 1.014 35 T CA -0.961 61.180 62.100 0.069 0.000 1.049 35 T CB 0.736 69.627 68.868 0.038 0.000 1.001 35 T HN 0.455 nan 8.240 nan 0.000 0.525 36 L N 2.100 123.279 121.223 -0.073 0.000 2.476 36 L HA 0.344 4.686 4.340 0.005 0.000 0.264 36 L C -1.953 174.991 176.870 0.123 0.000 1.224 36 L CA -1.652 53.148 54.840 -0.068 0.000 0.821 36 L CB -0.620 41.316 42.059 -0.205 0.000 1.101 36 L HN 0.574 nan 8.230 nan 0.000 0.488 37 P HA 0.054 nan 4.420 nan 0.000 0.265 37 P C -0.786 176.588 177.300 0.123 0.000 1.187 37 P CA 0.118 63.350 63.100 0.220 0.000 0.766 37 P CB 0.274 32.093 31.700 0.199 0.000 0.820 38 T N 0.094 114.724 114.554 0.127 0.000 3.444 38 T HA 0.349 4.701 4.350 0.005 0.000 0.265 38 T C -2.386 172.346 174.700 0.055 0.000 1.537 38 T CA -2.049 60.094 62.100 0.072 0.000 1.530 38 T CB -0.413 68.493 68.868 0.063 0.000 0.958 38 T HN 0.176 nan 8.240 nan 0.000 0.684 39 P HA 0.288 nan 4.420 nan 0.000 0.272 39 P C 0.572 177.862 177.300 -0.018 0.000 1.230 39 P CA -0.448 62.650 63.100 -0.003 0.000 0.788 39 P CB 1.452 33.134 31.700 -0.031 0.000 0.949 40 K N 0.263 120.645 120.400 -0.029 0.000 2.148 40 K HA 0.135 4.458 4.320 0.005 0.000 0.204 40 K C 0.951 177.532 176.600 -0.030 0.000 1.050 40 K CA 1.260 57.538 56.287 -0.015 0.000 0.942 40 K CB -0.048 32.457 32.500 0.008 0.000 0.724 40 K HN 0.616 nan 8.250 nan 0.000 0.446 41 A N 0.481 123.265 122.820 -0.060 0.000 2.564 41 A HA 0.638 4.961 4.320 0.005 0.000 0.291 41 A C -1.621 175.895 177.584 -0.113 0.000 1.102 41 A CA -0.992 51.001 52.037 -0.074 0.000 0.660 41 A CB 0.953 19.930 19.000 -0.039 0.000 1.283 41 A HN 0.199 nan 8.150 nan 0.000 0.430 42 I N -2.612 117.860 120.570 -0.163 0.000 2.769 42 I HA 0.686 4.859 4.170 0.005 0.000 0.298 42 I C -1.409 174.585 176.117 -0.206 0.000 1.128 42 I CA -0.733 60.417 61.300 -0.250 0.000 1.031 42 I CB 2.623 40.250 38.000 -0.622 0.000 1.235 42 I HN 0.340 nan 8.210 nan 0.000 0.423 43 D N 4.682 125.039 120.400 -0.073 0.000 2.670 43 D HA 0.282 4.925 4.640 0.005 0.000 0.255 43 D C -0.768 175.601 176.300 0.116 0.000 1.286 43 D CA 0.366 54.381 54.000 0.024 0.000 0.830 43 D CB 0.370 41.235 40.800 0.108 0.000 1.065 43 D HN 0.482 nan 8.370 nan 0.000 0.486 44 F N -1.690 118.263 119.950 0.004 0.000 2.629 44 F HA 0.619 5.148 4.527 0.005 0.000 0.316 44 F C -0.359 175.425 175.800 -0.026 0.000 1.081 44 F CA -1.098 56.898 58.000 -0.007 0.000 0.954 44 F CB 0.953 39.943 39.000 -0.017 0.000 1.337 44 F HN -0.425 nan 8.300 nan 0.000 0.474 45 T N 2.674 117.350 114.554 0.204 0.000 2.749 45 T HA 0.416 4.769 4.350 0.005 0.000 0.287 45 T C -2.755 172.065 174.700 0.201 0.000 0.970 45 T CA -1.296 60.847 62.100 0.072 0.000 0.980 45 T CB 1.080 69.966 68.868 0.030 0.000 0.924 45 T HN 0.315 nan 8.240 nan 0.000 0.456 46 P HA 0.230 nan 4.420 nan 0.000 0.261 46 P C 1.023 178.312 177.300 -0.017 0.000 1.183 46 P CA 0.897 64.092 63.100 0.159 0.000 0.761 46 P CB 0.335 32.083 31.700 0.081 0.000 0.785 47 G N 1.734 110.473 108.800 -0.101 0.000 2.284 47 G HA2 -0.174 3.789 3.960 0.005 0.000 0.201 47 G HA3 -0.174 3.789 3.960 0.005 0.000 0.201 47 G C 0.111 174.691 174.900 -0.533 0.000 0.998 47 G CA -0.476 44.480 45.100 -0.239 0.000 0.651 47 G HN 0.537 nan 8.290 nan 0.000 0.489 48 Q N -0.160 119.337 119.800 -0.505 0.000 2.368 48 Q HA 0.575 4.918 4.340 0.005 0.000 0.237 48 Q C -0.008 175.798 176.000 -0.324 0.000 0.987 48 Q CA -0.731 54.656 55.803 -0.694 0.000 0.896 48 Q CB 1.532 30.139 28.738 -0.219 0.000 1.241 48 Q HN 0.307 nan 8.270 nan 0.000 0.485 49 L N 2.577 123.748 121.223 -0.087 0.000 2.485 49 L HA 0.032 4.375 4.340 0.005 0.000 0.279 49 L C -0.254 176.670 176.870 0.091 0.000 1.124 49 L CA 1.017 55.889 54.840 0.054 0.000 0.888 49 L CB -0.116 42.007 42.059 0.107 0.000 1.217 49 L HN 0.672 nan 8.230 nan 0.000 0.464 50 L N 4.104 125.279 121.223 -0.080 0.000 2.642 50 L HA 0.300 4.643 4.340 0.005 0.000 0.233 50 L C 1.872 178.642 176.870 -0.167 0.000 1.077 50 L CA 0.582 55.323 54.840 -0.164 0.000 0.879 50 L CB -0.038 41.785 42.059 -0.394 0.000 1.151 50 L HN 0.775 nan 8.230 nan 0.000 0.495 51 G N -0.042 108.639 108.800 -0.198 0.000 2.985 51 G HA2 -0.022 3.941 3.960 0.005 0.000 0.209 51 G HA3 -0.022 3.941 3.960 0.005 0.000 0.209 51 G C 0.663 175.019 174.900 -0.906 0.000 1.165 51 G CA 0.370 45.224 45.100 -0.410 0.000 0.776 51 G HN 0.345 nan 8.290 nan 0.000 0.541 52 S N -0.398 115.009 115.700 -0.488 0.000 2.672 52 S HA 0.353 4.826 4.470 0.005 0.000 0.276 52 S C 1.703 176.166 174.600 -0.229 0.000 1.207 52 S CA -0.041 57.943 58.200 -0.360 0.000 1.002 52 S CB 1.655 64.866 63.200 0.018 0.000 0.998 52 S HN 0.496 nan 8.310 nan 0.000 0.542 53 V N -0.355 119.448 119.914 -0.185 0.000 2.324 53 V HA -0.163 3.960 4.120 0.005 0.000 0.250 53 V C 2.002 177.994 176.094 -0.170 0.000 1.060 53 V CA 2.245 64.459 62.300 -0.144 0.000 1.042 53 V CB -1.868 29.893 31.823 -0.104 0.000 0.650 53 V HN 0.834 nan 8.190 nan 0.000 0.450 54 S N 1.043 116.598 115.700 -0.241 0.000 2.489 54 S HA 0.127 4.600 4.470 0.005 0.000 0.228 54 S C 1.926 176.194 174.600 -0.553 0.000 0.995 54 S CA 1.007 58.930 58.200 -0.462 0.000 0.934 54 S CB -0.191 62.578 63.200 -0.719 0.000 0.771 54 S HN 0.841 nan 8.310 nan 0.000 0.522 55 G N 0.765 109.375 108.800 -0.317 0.000 2.430 55 G HA2 -0.015 3.947 3.960 0.005 0.000 0.216 55 G HA3 -0.015 3.947 3.960 0.005 0.000 0.216 55 G C 0.324 175.158 174.900 -0.111 0.000 1.146 55 G CA 0.222 45.243 45.100 -0.132 0.000 0.793 55 G HN 0.522 nan 8.290 nan 0.000 0.537 56 E N -1.072 119.059 120.200 -0.115 0.000 2.883 56 E HA -0.233 4.120 4.350 0.005 0.000 0.271 56 E C 0.669 177.246 176.600 -0.038 0.000 1.049 56 E CA 0.436 56.795 56.400 -0.067 0.000 0.817 56 E CB -1.470 28.206 29.700 -0.039 0.000 1.407 56 E HN 0.480 nan 8.360 nan 0.000 0.434 57 L N -2.800 118.376 121.223 -0.078 0.000 4.232 57 L HA -0.324 4.018 4.340 0.005 0.000 0.415 57 L C 1.059 177.892 176.870 -0.061 0.000 1.168 57 L CA 0.770 55.555 54.840 -0.091 0.000 0.966 57 L CB -2.123 39.922 42.059 -0.023 0.000 2.052 57 L HN 0.586 nan 8.230 nan 0.000 0.887 58 G N -0.367 108.428 108.800 -0.009 0.000 2.283 58 G HA2 -0.322 3.641 3.960 0.005 0.000 0.280 58 G HA3 -0.322 3.641 3.960 0.005 0.000 0.280 58 G C 0.651 175.664 174.900 0.188 0.000 1.029 58 G CA 0.615 45.800 45.100 0.141 0.000 0.840 58 G HN 0.489 nan 8.290 nan 0.000 0.505 59 L N -1.429 119.880 121.223 0.144 0.000 2.513 59 L HA 0.236 4.578 4.340 0.005 0.000 0.222 59 L C 2.740 179.732 176.870 0.203 0.000 1.096 59 L CA 0.541 55.502 54.840 0.203 0.000 0.857 59 L CB -0.206 41.958 42.059 0.175 0.000 1.026 59 L HN 0.352 nan 8.230 nan 0.000 0.469 60 R N 1.221 121.800 120.500 0.132 0.000 2.082 60 R HA -0.233 4.110 4.340 0.005 0.000 0.234 60 R C 2.311 178.674 176.300 0.105 0.000 1.136 60 R CA 1.867 58.027 56.100 0.100 0.000 0.935 60 R CB -0.079 30.257 30.300 0.060 0.000 0.842 60 R HN 0.129 nan 8.270 nan 0.000 0.430 61 K N -0.590 119.879 120.400 0.116 0.000 2.074 61 K HA -0.256 4.067 4.320 0.005 0.000 0.209 61 K C 2.159 178.842 176.600 0.138 0.000 1.048 61 K CA 1.988 58.340 56.287 0.109 0.000 0.926 61 K CB -0.382 32.184 32.500 0.110 0.000 0.713 61 K HN 0.284 nan 8.250 nan 0.000 0.444 62 Y N 1.230 121.587 120.300 0.095 0.000 2.163 62 Y HA -0.160 4.392 4.550 0.004 0.000 0.288 62 Y C 1.746 177.736 175.900 0.150 0.000 1.136 62 Y CA 1.335 59.504 58.100 0.115 0.000 1.147 62 Y CB -0.339 38.198 38.460 0.128 0.000 0.987 62 Y HN -0.008 nan 8.280 nan 0.000 0.509 63 L N 0.121 121.266 121.223 -0.129 0.000 2.027 63 L HA -0.187 4.156 4.340 0.005 0.000 0.206 63 L C 2.432 179.284 176.870 -0.031 0.000 1.074 63 L CA 1.931 56.695 54.840 -0.127 0.000 0.745 63 L CB -0.555 41.542 42.059 0.063 0.000 0.898 63 L HN 0.278 nan 8.230 nan 0.000 0.433 64 E N -0.595 119.598 120.200 -0.013 0.000 2.150 64 E HA -0.153 4.199 4.350 0.005 0.000 0.193 64 E C 2.261 178.823 176.600 -0.063 0.000 0.985 64 E CA 1.046 57.430 56.400 -0.026 0.000 0.814 64 E CB 0.025 29.725 29.700 -0.000 0.000 0.752 64 E HN 0.300 nan 8.360 nan 0.000 0.466 65 S N 0.851 116.517 115.700 -0.057 0.000 2.442 65 S HA -0.038 4.435 4.470 0.005 0.000 0.236 65 S C 1.174 175.707 174.600 -0.112 0.000 1.007 65 S CA 0.637 58.803 58.200 -0.056 0.000 0.965 65 S CB -0.018 63.179 63.200 -0.004 0.000 0.773 65 S HN 0.263 nan 8.310 nan 0.000 0.504 66 N N 0.634 119.219 118.700 -0.191 0.000 2.275 66 N HA 0.172 4.915 4.740 0.005 0.000 0.236 66 N C 0.450 175.597 175.510 -0.605 0.000 1.154 66 N CA 0.241 53.110 53.050 -0.302 0.000 0.866 66 N CB 0.889 39.239 38.487 -0.227 0.000 1.093 66 N HN 0.364 nan 8.380 nan 0.000 0.515 67 G N 2.122 110.692 108.800 -0.384 0.000 2.372 67 G HA2 -0.236 3.727 3.960 0.005 0.000 0.297 67 G HA3 -0.236 3.727 3.960 0.005 0.000 0.297 67 G C -0.309 174.296 174.900 -0.491 0.000 1.005 67 G CA 0.410 45.303 45.100 -0.346 0.000 1.173 67 G HN 0.526 nan 8.290 nan 0.000 0.511 68 H N -0.763 118.202 119.070 -0.176 0.000 2.797 68 H HA 0.619 5.178 4.556 0.005 0.000 0.362 68 H C -0.097 175.185 175.328 -0.077 0.000 1.183 68 H CA -0.292 55.661 56.048 -0.159 0.000 1.197 68 H CB 1.950 31.580 29.762 -0.219 0.000 1.835 68 H HN 0.164 nan 8.280 nan 0.000 0.567 69 T N 2.115 116.739 114.554 0.118 0.000 2.824 69 T HA 0.312 4.665 4.350 0.005 0.000 0.280 69 T C -0.419 174.335 174.700 0.090 0.000 0.995 69 T CA -0.605 61.539 62.100 0.073 0.000 1.009 69 T CB 0.841 69.741 68.868 0.054 0.000 0.955 69 T HN 0.176 nan 8.240 nan 0.000 0.452 70 L N 4.896 126.161 121.223 0.070 0.000 2.343 70 L HA 0.662 5.004 4.340 0.005 0.000 0.278 70 L C -1.175 175.730 176.870 0.058 0.000 0.996 70 L CA -0.536 54.349 54.840 0.074 0.000 0.831 70 L CB 1.264 43.368 42.059 0.075 0.000 1.232 70 L HN 0.411 nan 8.230 nan 0.000 0.413 71 V N 6.080 126.032 119.914 0.065 0.000 2.347 71 V HA 0.524 4.646 4.120 0.005 0.000 0.280 71 V C -0.294 175.840 176.094 0.067 0.000 1.021 71 V CA -0.592 61.744 62.300 0.061 0.000 0.847 71 V CB 1.629 33.492 31.823 0.068 0.000 0.990 71 V HN 0.521 nan 8.190 nan 0.000 0.444 72 V N 4.437 124.380 119.914 0.049 0.000 2.417 72 V HA 0.735 4.858 4.120 0.005 0.000 0.291 72 V C 0.098 176.220 176.094 0.046 0.000 1.024 72 V CA -0.083 62.241 62.300 0.039 0.000 0.861 72 V CB 1.865 33.690 31.823 0.003 0.000 0.985 72 V HN 0.956 nan 8.190 nan 0.000 0.436 73 T N 1.818 116.413 114.554 0.068 0.000 2.816 73 T HA 0.410 4.763 4.350 0.005 0.000 0.299 73 T C 0.576 175.339 174.700 0.104 0.000 1.230 73 T CA 0.301 62.452 62.100 0.084 0.000 1.007 73 T CB 2.080 71.023 68.868 0.126 0.000 1.289 73 T HN 0.759 nan 8.240 nan 0.000 0.508 74 S N 0.556 116.333 115.700 0.129 0.000 2.559 74 S HA 0.266 4.739 4.470 0.005 0.000 0.226 74 S C 0.034 174.864 174.600 0.384 0.000 1.000 74 S CA -0.165 58.177 58.200 0.237 0.000 0.948 74 S CB 0.033 63.274 63.200 0.067 0.000 0.870 74 S HN 0.651 nan 8.310 nan 0.000 0.497 75 D N 2.618 123.158 120.400 0.234 0.000 2.380 75 D HA 0.381 5.024 4.640 0.005 0.000 0.230 75 D C 0.732 177.146 176.300 0.190 0.000 1.154 75 D CA -0.162 53.961 54.000 0.205 0.000 0.859 75 D CB 0.785 41.677 40.800 0.153 0.000 1.045 75 D HN 0.200 nan 8.370 nan 0.000 0.495 76 K N 1.888 122.362 120.400 0.124 0.000 2.585 76 K HA 0.167 4.490 4.320 0.005 0.000 0.210 76 K C -0.779 175.856 176.600 0.059 0.000 1.294 76 K CA -0.190 56.138 56.287 0.068 0.000 1.025 76 K CB -0.103 32.273 32.500 -0.206 0.000 1.076 76 K HN 0.140 nan 8.250 nan 0.000 0.613 77 D N 1.999 122.419 120.400 0.032 0.000 2.280 77 D HA 0.524 5.167 4.640 0.005 0.000 0.243 77 D C 0.500 176.834 176.300 0.056 0.000 1.129 77 D CA 1.196 55.208 54.000 0.019 0.000 0.848 77 D CB 1.203 41.978 40.800 -0.042 0.000 1.107 77 D HN 0.463 nan 8.370 nan 0.000 0.471 78 G N 3.815 112.652 108.800 0.062 0.000 2.746 78 G HA2 -0.164 3.799 3.960 0.005 0.000 0.685 78 G HA3 -0.164 3.799 3.960 0.005 0.000 0.685 78 G C -2.002 172.946 174.900 0.080 0.000 1.350 78 G CA -0.690 44.444 45.100 0.056 0.000 0.837 78 G HN 0.329 nan 8.290 nan 0.000 0.564 79 P HA 0.093 nan 4.420 nan 0.000 0.225 79 P C 0.615 177.937 177.300 0.036 0.000 1.156 79 P CA 1.427 64.551 63.100 0.040 0.000 0.787 79 P CB 0.188 31.902 31.700 0.023 0.000 0.802 80 D N -0.373 120.050 120.400 0.040 0.000 2.340 80 D HA 0.029 4.672 4.640 0.005 0.000 0.217 80 D C 0.838 177.170 176.300 0.054 0.000 1.081 80 D CA 0.288 54.311 54.000 0.037 0.000 0.842 80 D CB 0.084 40.903 40.800 0.031 0.000 0.934 80 D HN 0.242 nan 8.370 nan 0.000 0.511 81 S N -0.739 115.009 115.700 0.079 0.000 2.614 81 S HA 0.161 4.634 4.470 0.005 0.000 0.265 81 S C 1.682 176.348 174.600 0.110 0.000 1.303 81 S CA -0.748 57.519 58.200 0.111 0.000 1.000 81 S CB 1.934 65.230 63.200 0.159 0.000 0.935 81 S HN -0.125 nan 8.310 nan 0.000 0.551 82 V N 1.263 121.251 119.914 0.123 0.000 2.332 82 V HA -0.151 3.971 4.120 0.005 0.000 0.248 82 V C 1.954 178.126 176.094 0.131 0.000 1.055 82 V CA 2.372 64.738 62.300 0.110 0.000 1.038 82 V CB -1.330 30.562 31.823 0.116 0.000 0.651 82 V HN 0.885 nan 8.190 nan 0.000 0.450 83 F N 1.305 121.285 119.950 0.049 0.000 2.069 83 F HA -0.234 4.295 4.527 0.003 0.000 0.298 83 F C 2.491 178.315 175.800 0.039 0.000 1.113 83 F CA 2.402 60.431 58.000 0.047 0.000 1.214 83 F CB -0.496 38.536 39.000 0.053 0.000 0.978 83 F HN 0.215 nan 8.300 nan 0.000 0.474 84 E N 0.019 120.179 120.200 -0.067 0.000 2.085 84 E HA -0.285 4.067 4.350 0.005 0.000 0.194 84 E C 2.527 179.032 176.600 -0.159 0.000 0.994 84 E CA 1.555 57.854 56.400 -0.167 0.000 0.801 84 E CB -0.313 29.396 29.700 0.015 0.000 0.743 84 E HN 0.405 nan 8.360 nan 0.000 0.453 85 R N 0.303 120.759 120.500 -0.072 0.000 2.083 85 R HA -0.160 4.182 4.340 0.005 0.000 0.237 85 R C 1.710 177.965 176.300 -0.075 0.000 1.137 85 R CA 1.775 57.846 56.100 -0.048 0.000 0.951 85 R CB -0.055 30.242 30.300 -0.005 0.000 0.851 85 R HN 0.158 nan 8.270 nan 0.000 0.434 86 E N 0.628 120.772 120.200 -0.093 0.000 2.435 86 E HA -0.113 4.240 4.350 0.005 0.000 0.195 86 E C 1.821 178.332 176.600 -0.148 0.000 1.029 86 E CA 0.180 56.528 56.400 -0.087 0.000 0.865 86 E CB 0.021 29.704 29.700 -0.027 0.000 0.833 86 E HN 0.263 nan 8.360 nan 0.000 0.510 87 L N 1.560 122.612 121.223 -0.285 0.000 2.083 87 L HA -0.158 4.184 4.340 0.005 0.000 0.209 87 L C 2.435 179.210 176.870 -0.158 0.000 1.083 87 L CA 1.255 55.897 54.840 -0.330 0.000 0.752 87 L CB -0.738 40.983 42.059 -0.563 0.000 0.899 87 L HN 0.050 nan 8.230 nan 0.000 0.433 88 V N -1.114 118.730 119.914 -0.116 0.000 2.317 88 V HA -0.241 3.882 4.120 0.005 0.000 0.251 88 V C 1.544 177.618 176.094 -0.033 0.000 1.065 88 V CA 2.225 64.488 62.300 -0.061 0.000 1.049 88 V CB -1.203 30.592 31.823 -0.047 0.000 0.651 88 V HN 0.728 nan 8.190 nan 0.000 0.450 89 D N 0.047 120.430 120.400 -0.027 0.000 2.535 89 D HA 0.407 5.050 4.640 0.005 0.000 0.229 89 D C 0.562 176.871 176.300 0.015 0.000 1.238 89 D CA 0.346 54.346 54.000 -0.000 0.000 0.824 89 D CB 0.119 40.922 40.800 0.004 0.000 1.045 89 D HN 0.767 nan 8.370 nan 0.000 0.500 90 A N 0.461 123.281 122.820 -0.000 0.000 2.363 90 A HA 0.268 4.591 4.320 0.005 0.000 0.270 90 A C 0.801 178.418 177.584 0.055 0.000 1.121 90 A CA -0.385 51.669 52.037 0.029 0.000 0.800 90 A CB 0.685 19.691 19.000 0.010 0.000 1.052 90 A HN 0.004 nan 8.150 nan 0.000 0.493 91 D N 0.633 121.092 120.400 0.098 0.000 2.213 91 D HA 0.070 4.713 4.640 0.005 0.000 0.205 91 D C -0.024 176.334 176.300 0.097 0.000 0.961 91 D CA 1.395 55.478 54.000 0.138 0.000 0.853 91 D CB 0.397 41.335 40.800 0.230 0.000 0.967 91 D HN 0.264 nan 8.370 nan 0.000 0.496 92 V N 1.359 121.312 119.914 0.065 0.000 2.638 92 V HA 0.306 4.429 4.120 0.005 0.000 0.306 92 V C -0.175 175.932 176.094 0.022 0.000 1.052 92 V CA -0.791 61.493 62.300 -0.026 0.000 0.885 92 V CB 2.842 34.623 31.823 -0.070 0.000 0.999 92 V HN -0.279 nan 8.190 nan 0.000 0.424 93 V N 5.866 125.789 119.914 0.015 0.000 2.495 93 V HA 0.594 4.716 4.120 0.005 0.000 0.298 93 V C -0.448 175.670 176.094 0.040 0.000 1.031 93 V CA -0.383 61.974 62.300 0.095 0.000 0.871 93 V CB 1.878 33.810 31.823 0.182 0.000 0.988 93 V HN 0.710 nan 8.190 nan 0.000 0.432 94 I N 4.491 125.090 120.570 0.049 0.000 2.499 94 I HA 0.690 4.863 4.170 0.005 0.000 0.288 94 I C -0.239 175.866 176.117 -0.021 0.000 1.048 94 I CA -0.108 61.191 61.300 -0.002 0.000 1.062 94 I CB 2.230 40.224 38.000 -0.012 0.000 1.238 94 I HN 0.756 nan 8.210 nan 0.000 0.426 95 S N 4.368 120.025 115.700 -0.070 0.000 2.625 95 S HA 0.637 5.109 4.470 0.005 0.000 0.271 95 S C -1.268 173.197 174.600 -0.224 0.000 1.161 95 S CA -1.009 57.108 58.200 -0.140 0.000 0.820 95 S CB 2.151 65.218 63.200 -0.222 0.000 1.137 95 S HN 0.588 nan 8.310 nan 0.000 0.470 96 Q N 0.172 119.842 119.800 -0.217 0.000 2.297 96 Q HA 0.463 4.806 4.340 0.005 0.000 0.268 96 Q C -2.150 173.579 176.000 -0.452 0.000 1.045 96 Q CA -2.517 53.112 55.803 -0.290 0.000 0.861 96 Q CB 1.480 30.218 28.738 -0.001 0.000 1.344 96 Q HN 0.392 nan 8.270 nan 0.000 0.452 97 P HA -0.127 nan 4.420 nan 0.000 0.222 97 P C 0.152 177.040 177.300 -0.686 0.000 1.147 97 P CA 1.227 63.880 63.100 -0.744 0.000 0.790 97 P CB 0.154 31.419 31.700 -0.726 0.000 0.780 98 F N -3.140 116.759 119.950 -0.086 0.000 2.502 98 F HA 0.043 4.574 4.527 0.007 0.000 0.298 98 F C 1.245 177.198 175.800 0.254 0.000 1.111 98 F CA 0.506 58.482 58.000 -0.040 0.000 1.445 98 F CB -0.357 38.611 39.000 -0.052 0.000 1.081 98 F HN 0.043 nan 8.300 nan 0.000 0.558 99 W N 3.180 124.489 121.300 0.014 0.000 1.582 99 W HA 0.187 4.850 4.660 0.006 0.000 0.315 99 W C -3.213 173.208 176.519 -0.164 0.000 0.995 99 W CA -1.402 55.946 57.345 0.005 0.000 1.145 99 W CB 1.126 30.681 29.460 0.158 0.000 1.208 99 W HN -0.246 nan 8.180 nan 0.000 0.346 100 P HA 0.357 nan 4.420 nan 0.000 0.284 100 P C -0.519 176.427 177.300 -0.590 0.000 1.253 100 P CA -0.053 62.692 63.100 -0.592 0.000 0.800 100 P CB 1.896 33.081 31.700 -0.858 0.000 0.961 101 A N 3.859 126.357 122.820 -0.538 0.000 2.341 101 A HA 0.373 4.696 4.320 0.005 0.000 0.326 101 A C -0.620 176.797 177.584 -0.278 0.000 1.402 101 A CA -0.602 51.062 52.037 -0.622 0.000 0.957 101 A CB -0.607 17.705 19.000 -1.147 0.000 1.151 101 A HN 0.424 nan 8.150 nan 0.000 0.533 102 Y N 1.790 122.034 120.300 -0.094 0.000 2.544 102 Y HA 0.162 4.713 4.550 0.003 0.000 0.330 102 Y C 0.554 176.515 175.900 0.102 0.000 1.136 102 Y CA 0.621 58.748 58.100 0.045 0.000 1.417 102 Y CB 0.565 39.037 38.460 0.019 0.000 1.229 102 Y HN 0.512 nan 8.280 nan 0.000 0.532 103 L N 5.473 126.817 121.223 0.202 0.000 2.417 103 L HA 0.232 4.575 4.340 0.005 0.000 0.258 103 L C 0.394 177.337 176.870 0.121 0.000 1.088 103 L CA -0.683 54.255 54.840 0.163 0.000 0.975 103 L CB -0.207 41.907 42.059 0.091 0.000 1.341 103 L HN 0.698 nan 8.230 nan 0.000 0.431 104 T N -1.454 113.185 114.554 0.142 0.000 2.802 104 T HA 0.169 4.522 4.350 0.005 0.000 0.305 104 T C -1.622 173.112 174.700 0.056 0.000 1.053 104 T CA -1.356 60.795 62.100 0.085 0.000 1.058 104 T CB 0.771 69.680 68.868 0.068 0.000 0.988 104 T HN 0.185 nan 8.240 nan 0.000 0.539 105 P HA -0.025 nan 4.420 nan 0.000 0.216 105 P C 1.222 178.536 177.300 0.022 0.000 1.153 105 P CA 1.022 64.136 63.100 0.023 0.000 0.844 105 P CB 0.048 31.757 31.700 0.015 0.000 0.787 106 E N 0.248 120.462 120.200 0.023 0.000 2.038 106 E HA -0.173 4.180 4.350 0.005 0.000 0.195 106 E C 2.204 178.817 176.600 0.022 0.000 1.000 106 E CA 1.410 57.821 56.400 0.019 0.000 0.803 106 E CB -0.714 28.996 29.700 0.018 0.000 0.750 106 E HN 0.223 nan 8.360 nan 0.000 0.448 107 R N 0.176 120.699 120.500 0.039 0.000 2.120 107 R HA -0.020 4.323 4.340 0.005 0.000 0.234 107 R C 2.365 178.677 176.300 0.019 0.000 1.123 107 R CA 1.029 57.149 56.100 0.034 0.000 0.975 107 R CB -0.319 30.033 30.300 0.087 0.000 0.866 107 R HN 0.231 nan 8.270 nan 0.000 0.446 108 I N 0.552 121.141 120.570 0.032 0.000 2.315 108 I HA -0.227 3.945 4.170 0.005 0.000 0.248 108 I C 2.560 178.684 176.117 0.013 0.000 1.117 108 I CA 1.042 62.356 61.300 0.024 0.000 1.404 108 I CB -0.489 37.526 38.000 0.025 0.000 1.071 108 I HN 0.195 nan 8.210 nan 0.000 0.419 109 A N 2.072 124.899 122.820 0.012 0.000 1.858 109 A HA -0.240 4.083 4.320 0.005 0.000 0.216 109 A C 2.327 179.912 177.584 0.002 0.000 1.190 109 A CA 2.064 54.106 52.037 0.007 0.000 0.617 109 A CB -0.592 18.412 19.000 0.007 0.000 0.827 109 A HN 0.523 nan 8.150 nan 0.000 0.443 110 K N -0.169 120.229 120.400 -0.004 0.000 2.439 110 K HA 0.238 4.561 4.320 0.005 0.000 0.197 110 K C 0.652 177.238 176.600 -0.023 0.000 1.041 110 K CA 0.825 57.104 56.287 -0.014 0.000 0.970 110 K CB -0.293 32.195 32.500 -0.020 0.000 0.773 110 K HN 0.258 nan 8.250 nan 0.000 0.479 111 A N 2.588 125.396 122.820 -0.020 0.000 2.915 111 A HA 0.158 4.481 4.320 0.005 0.000 0.292 111 A C 0.675 178.257 177.584 -0.003 0.000 1.632 111 A CA -0.619 51.403 52.037 -0.024 0.000 1.337 111 A CB 0.164 19.151 19.000 -0.023 0.000 1.111 111 A HN 0.115 nan 8.150 nan 0.000 0.569 112 K N 1.041 121.439 120.400 -0.003 0.000 2.097 112 K HA -0.088 4.235 4.320 0.005 0.000 0.205 112 K C 0.274 176.887 176.600 0.023 0.000 1.050 112 K CA 1.157 57.450 56.287 0.009 0.000 0.938 112 K CB 0.031 32.535 32.500 0.007 0.000 0.718 112 K HN 0.635 nan 8.250 nan 0.000 0.442 113 N N 0.693 119.410 118.700 0.028 0.000 2.235 113 N HA 0.008 4.751 4.740 0.005 0.000 0.209 113 N C -0.127 175.425 175.510 0.069 0.000 1.122 113 N CA -0.211 52.870 53.050 0.052 0.000 0.845 113 N CB 0.068 38.590 38.487 0.059 0.000 1.004 113 N HN -0.013 nan 8.380 nan 0.000 0.499 114 L N 1.449 122.701 121.223 0.049 0.000 2.597 114 L HA 0.017 4.360 4.340 0.005 0.000 0.271 114 L C 1.035 177.946 176.870 0.068 0.000 1.157 114 L CA 0.784 55.653 54.840 0.049 0.000 0.928 114 L CB 0.168 42.243 42.059 0.028 0.000 1.216 114 L HN 0.001 nan 8.230 nan 0.000 0.481 115 K N 3.846 124.304 120.400 0.096 0.000 2.365 115 K HA 0.258 4.581 4.320 0.005 0.000 0.195 115 K C -0.690 175.941 176.600 0.052 0.000 1.079 115 K CA -0.125 56.246 56.287 0.141 0.000 0.979 115 K CB 0.555 33.258 32.500 0.339 0.000 0.929 115 K HN 0.376 nan 8.250 nan 0.000 0.523 116 L N 0.353 121.516 121.223 -0.099 0.000 2.476 116 L HA 0.484 4.827 4.340 0.005 0.000 0.269 116 L C -1.903 174.864 176.870 -0.172 0.000 0.965 116 L CA -0.709 53.986 54.840 -0.243 0.000 0.845 116 L CB 1.781 43.401 42.059 -0.732 0.000 1.259 116 L HN -0.028 nan 8.230 nan 0.000 0.403 117 A N 6.254 129.006 122.820 -0.113 0.000 2.277 117 A HA 0.625 4.948 4.320 0.005 0.000 0.318 117 A C -1.110 176.422 177.584 -0.087 0.000 1.339 117 A CA -0.377 51.618 52.037 -0.070 0.000 0.875 117 A CB 0.302 19.275 19.000 -0.046 0.000 1.158 117 A HN 0.742 nan 8.150 nan 0.000 0.514 118 L N 2.596 123.766 121.223 -0.089 0.000 2.282 118 L HA 0.439 4.782 4.340 0.005 0.000 0.288 118 L C -0.227 176.608 176.870 -0.059 0.000 1.033 118 L CA -0.259 54.523 54.840 -0.098 0.000 0.807 118 L CB 1.837 43.814 42.059 -0.136 0.000 1.209 118 L HN 0.644 nan 8.230 nan 0.000 0.423 119 T N 3.913 118.430 114.554 -0.061 0.000 2.733 119 T HA 0.346 4.699 4.350 0.005 0.000 0.294 119 T C 0.284 174.885 174.700 -0.165 0.000 0.956 119 T CA -0.385 61.676 62.100 -0.065 0.000 0.987 119 T CB 1.138 70.003 68.868 -0.005 0.000 0.920 119 T HN 0.648 nan 8.240 nan 0.000 0.470 120 A N 3.588 126.266 122.820 -0.237 0.000 2.922 120 A HA 0.707 5.030 4.320 0.005 0.000 0.298 120 A C 1.051 178.176 177.584 -0.765 0.000 1.588 120 A CA 0.166 51.996 52.037 -0.346 0.000 1.288 120 A CB -0.916 17.951 19.000 -0.221 0.000 1.130 120 A HN 1.191 nan 8.150 nan 0.000 0.557 121 G N 0.267 108.754 108.800 -0.522 0.000 2.334 121 G HA2 0.264 4.227 3.960 0.005 0.000 0.249 121 G HA3 0.264 4.227 3.960 0.005 0.000 0.249 121 G C -1.231 173.572 174.900 -0.161 0.000 1.327 121 G CA -0.519 44.337 45.100 -0.407 0.000 0.979 121 G HN 0.644 nan 8.290 nan 0.000 0.471 122 I N 0.895 121.394 120.570 -0.118 0.000 2.647 122 I HA 0.621 4.794 4.170 0.005 0.000 0.295 122 I C 0.379 176.451 176.117 -0.074 0.000 1.078 122 I CA 0.129 61.392 61.300 -0.061 0.000 1.048 122 I CB 2.198 40.187 38.000 -0.020 0.000 1.239 122 I HN 2.048 nan 8.210 nan 0.000 0.421 123 G N 3.231 112.011 108.800 -0.034 0.000 2.698 123 G HA2 -0.138 3.825 3.960 0.005 0.000 0.360 123 G HA3 -0.138 3.825 3.960 0.005 0.000 0.360 123 G C -0.065 174.871 174.900 0.060 0.000 1.005 123 G CA -0.158 44.937 45.100 -0.010 0.000 1.293 123 G HN 0.783 nan 8.290 nan 0.000 0.590 124 S N 0.034 115.761 115.700 0.046 0.000 2.699 124 S HA 0.250 4.722 4.470 0.005 0.000 0.251 124 S C 1.168 175.738 174.600 -0.051 0.000 1.179 124 S CA 0.312 58.506 58.200 -0.011 0.000 1.200 124 S CB 0.134 63.268 63.200 -0.110 0.000 0.848 124 S HN 0.611 nan 8.310 nan 0.000 0.472 125 D N 1.548 121.992 120.400 0.073 0.000 2.348 125 D HA -0.166 4.477 4.640 0.005 0.000 0.216 125 D C 1.306 177.678 176.300 0.119 0.000 0.970 125 D CA 1.017 55.065 54.000 0.080 0.000 0.889 125 D CB -0.510 40.351 40.800 0.103 0.000 0.912 125 D HN 0.960 nan 8.370 nan 0.000 0.524 126 H N -0.602 118.434 119.070 -0.056 0.000 2.548 126 H HA 0.322 4.883 4.556 0.008 0.000 0.265 126 H C 0.458 175.795 175.328 0.015 0.000 0.969 126 H CA -0.313 55.648 56.048 -0.144 0.000 1.155 126 H CB 0.094 29.436 29.762 -0.700 0.000 1.394 126 H HN -0.136 nan 8.280 nan 0.000 0.570 127 V N 1.637 121.307 119.914 -0.407 0.000 2.532 127 V HA 0.035 4.158 4.120 0.005 0.000 0.295 127 V C 0.063 176.109 176.094 -0.081 0.000 1.041 127 V CA -0.949 61.192 62.300 -0.266 0.000 0.926 127 V CB 1.854 33.467 31.823 -0.351 0.000 0.992 127 V HN 0.432 nan 8.190 nan 0.000 0.457 128 D N 3.676 124.059 120.400 -0.028 0.000 2.411 128 D HA 0.246 4.889 4.640 0.005 0.000 0.225 128 D C 0.870 177.162 176.300 -0.014 0.000 1.156 128 D CA -0.260 53.739 54.000 -0.003 0.000 0.874 128 D CB 1.306 42.115 40.800 0.016 0.000 1.034 128 D HN 0.461 nan 8.370 nan 0.000 0.502 129 L N 3.019 124.232 121.223 -0.016 0.000 2.141 129 L HA -0.176 4.167 4.340 0.005 0.000 0.209 129 L C 2.496 179.364 176.870 -0.004 0.000 1.094 129 L CA 0.673 55.504 54.840 -0.015 0.000 0.763 129 L CB -0.319 41.734 42.059 -0.011 0.000 0.908 129 L HN 0.409 nan 8.230 nan 0.000 0.437 130 Q N 0.623 120.422 119.800 -0.001 0.000 2.030 130 Q HA -0.185 4.158 4.340 0.005 0.000 0.204 130 Q C 2.283 178.285 176.000 0.004 0.000 0.986 130 Q CA 2.460 58.264 55.803 0.002 0.000 0.843 130 Q CB -0.243 28.496 28.738 0.002 0.000 0.904 130 Q HN 0.394 nan 8.270 nan 0.000 0.420 131 S N 0.198 115.901 115.700 0.005 0.000 2.400 131 S HA -0.137 4.336 4.470 0.005 0.000 0.232 131 S C 1.922 176.527 174.600 0.008 0.000 1.025 131 S CA 0.986 59.191 58.200 0.008 0.000 0.993 131 S CB -0.535 62.671 63.200 0.011 0.000 0.808 131 S HN 0.575 nan 8.310 nan 0.000 0.478 132 A N 0.996 123.818 122.820 0.004 0.000 2.014 132 A HA 0.145 4.468 4.320 0.005 0.000 0.218 132 A C 2.039 179.629 177.584 0.010 0.000 1.163 132 A CA 0.629 52.669 52.037 0.004 0.000 0.652 132 A CB -0.486 18.510 19.000 -0.007 0.000 0.808 132 A HN 0.454 nan 8.150 nan 0.000 0.449 133 I N -0.143 120.433 120.570 0.008 0.000 2.163 133 I HA -0.209 3.964 4.170 0.005 0.000 0.240 133 I C 1.943 178.069 176.117 0.014 0.000 1.081 133 I CA 1.456 62.763 61.300 0.012 0.000 1.353 133 I CB -0.281 37.725 38.000 0.009 0.000 1.054 133 I HN 0.233 nan 8.210 nan 0.000 0.407 134 D N 0.756 121.163 120.400 0.012 0.000 2.092 134 D HA -0.162 4.481 4.640 0.005 0.000 0.193 134 D C 2.064 178.374 176.300 0.015 0.000 0.994 134 D CA 1.184 55.191 54.000 0.012 0.000 0.828 134 D CB -0.312 40.494 40.800 0.010 0.000 0.963 134 D HN 0.209 nan 8.370 nan 0.000 0.450 135 R N 0.441 120.951 120.500 0.016 0.000 2.323 135 R HA 0.016 4.359 4.340 0.005 0.000 0.198 135 R C 0.265 176.581 176.300 0.026 0.000 0.988 135 R CA 0.056 56.168 56.100 0.020 0.000 1.041 135 R CB -0.765 29.547 30.300 0.019 0.000 0.926 135 R HN 0.207 nan 8.270 nan 0.000 0.476 136 N N -0.188 118.528 118.700 0.027 0.000 2.754 136 N HA -0.154 4.588 4.740 0.005 0.000 0.248 136 N C -1.267 174.269 175.510 0.044 0.000 1.093 136 N CA 0.396 53.467 53.050 0.035 0.000 0.699 136 N CB -0.800 37.710 38.487 0.037 0.000 1.016 136 N HN -0.064 nan 8.380 nan 0.000 0.552 137 V N 0.869 120.803 119.914 0.033 0.000 2.406 137 V HA 0.298 4.421 4.120 0.005 0.000 0.272 137 V C 0.971 177.079 176.094 0.023 0.000 1.043 137 V CA -0.387 61.931 62.300 0.031 0.000 0.915 137 V CB 1.486 33.317 31.823 0.014 0.000 0.988 137 V HN 0.221 nan 8.190 nan 0.000 0.466 138 T N 5.126 119.699 114.554 0.031 0.000 2.834 138 T HA 0.331 4.684 4.350 0.005 0.000 0.298 138 T C -0.021 174.670 174.700 -0.016 0.000 0.966 138 T CA -0.019 62.096 62.100 0.024 0.000 1.141 138 T CB 0.798 69.697 68.868 0.051 0.000 0.905 138 T HN 0.424 nan 8.240 nan 0.000 0.535 139 V N 3.150 123.057 119.914 -0.013 0.000 2.384 139 V HA 0.765 4.888 4.120 0.005 0.000 0.287 139 V C 0.226 176.308 176.094 -0.020 0.000 1.020 139 V CA -0.799 61.480 62.300 -0.034 0.000 0.850 139 V CB 1.078 32.877 31.823 -0.040 0.000 0.987 139 V HN 1.069 nan 8.190 nan 0.000 0.436 140 A N 4.644 127.444 122.820 -0.034 0.000 2.423 140 A HA 1.000 5.322 4.320 0.005 0.000 0.304 140 A C -0.586 176.976 177.584 -0.037 0.000 1.104 140 A CA -0.657 51.375 52.037 -0.009 0.000 0.757 140 A CB 1.908 20.906 19.000 -0.003 0.000 1.313 140 A HN 0.926 nan 8.150 nan 0.000 0.423 141 E N -0.481 119.707 120.200 -0.019 0.000 2.429 141 E HA 0.581 4.934 4.350 0.005 0.000 0.276 141 E C -1.704 174.831 176.600 -0.109 0.000 0.953 141 E CA -0.949 55.416 56.400 -0.057 0.000 0.787 141 E CB 1.799 31.486 29.700 -0.021 0.000 1.307 141 E HN 0.264 nan 8.360 nan 0.000 0.458 142 V N 2.154 121.987 119.914 -0.135 0.000 2.221 142 V HA 0.145 4.268 4.120 0.005 0.000 0.258 142 V C 0.019 176.149 176.094 0.061 0.000 1.179 142 V CA -0.489 61.704 62.300 -0.179 0.000 1.022 142 V CB -0.082 31.673 31.823 -0.112 0.000 1.228 142 V HN 0.708 nan 8.190 nan 0.000 0.487 143 T N 3.607 118.281 114.554 0.201 0.000 2.891 143 T HA -0.015 4.338 4.350 0.005 0.000 0.296 143 T C 0.681 175.447 174.700 0.111 0.000 1.025 143 T CA 0.882 63.084 62.100 0.170 0.000 1.149 143 T CB -0.254 68.755 68.868 0.236 0.000 1.007 143 T HN 0.742 nan 8.240 nan 0.000 0.528 144 Y N -0.323 119.878 120.300 -0.165 0.000 4.916 144 Y HA -0.361 4.192 4.550 0.005 0.000 0.247 144 Y C 2.138 177.776 175.900 -0.438 0.000 0.962 144 Y CA 0.669 58.508 58.100 -0.435 0.000 1.933 144 Y CB -2.259 35.600 38.460 -1.002 0.000 1.451 144 Y HN 0.970 nan 8.280 nan 0.000 0.539 145 C N 0.408 119.749 119.300 0.068 0.000 2.410 145 C HA -0.105 4.358 4.460 0.005 0.000 0.281 145 C C 1.709 176.864 174.990 0.275 0.000 1.318 145 C CA 1.586 60.755 59.018 0.252 0.000 1.776 145 C CB -0.894 27.029 27.740 0.306 0.000 1.942 145 C HN 0.786 nan 8.230 nan 0.000 0.508 146 N N -0.446 118.387 118.700 0.221 0.000 2.232 146 N HA 0.122 4.865 4.740 0.005 0.000 0.240 146 N C 0.669 176.283 175.510 0.174 0.000 1.307 146 N CA 0.432 53.612 53.050 0.217 0.000 0.859 146 N CB -0.808 37.833 38.487 0.257 0.000 1.260 146 N HN 0.359 nan 8.380 nan 0.000 0.501 147 S N 0.804 116.601 115.700 0.161 0.000 2.368 147 S HA -0.031 4.442 4.470 0.005 0.000 0.225 147 S C 1.633 176.330 174.600 0.160 0.000 1.030 147 S CA 0.786 59.054 58.200 0.114 0.000 0.999 147 S CB -0.098 63.106 63.200 0.008 0.000 0.844 147 S HN 0.250 nan 8.310 nan 0.000 0.459 148 I N 2.217 122.920 120.570 0.222 0.000 2.252 148 I HA -0.075 4.098 4.170 0.005 0.000 0.245 148 I C 2.362 178.566 176.117 0.144 0.000 1.102 148 I CA 0.996 62.406 61.300 0.184 0.000 1.385 148 I CB -1.887 36.229 38.000 0.193 0.000 1.064 148 I HN 0.191 nan 8.210 nan 0.000 0.414 149 S N 1.041 116.826 115.700 0.143 0.000 2.359 149 S HA -0.138 4.335 4.470 0.005 0.000 0.224 149 S C 2.270 176.942 174.600 0.121 0.000 1.035 149 S CA 1.403 59.674 58.200 0.118 0.000 1.018 149 S CB -0.658 62.604 63.200 0.103 0.000 0.876 149 S HN 0.291 nan 8.310 nan 0.000 0.448 150 V N 2.183 122.170 119.914 0.120 0.000 2.358 150 V HA -0.172 3.951 4.120 0.005 0.000 0.246 150 V C 2.741 178.916 176.094 0.135 0.000 1.047 150 V CA 1.604 63.976 62.300 0.121 0.000 1.035 150 V CB -1.375 30.516 31.823 0.113 0.000 0.658 150 V HN 0.557 nan 8.190 nan 0.000 0.452 151 A N -0.267 122.622 122.820 0.115 0.000 1.908 151 A HA -0.264 4.059 4.320 0.005 0.000 0.218 151 A C 2.175 179.813 177.584 0.091 0.000 1.181 151 A CA 1.984 54.078 52.037 0.095 0.000 0.627 151 A CB -0.495 18.561 19.000 0.094 0.000 0.818 151 A HN 0.637 nan 8.150 nan 0.000 0.445 152 E N -1.447 118.817 120.200 0.106 0.000 2.058 152 E HA -0.258 4.095 4.350 0.005 0.000 0.194 152 E C 1.980 178.635 176.600 0.092 0.000 0.997 152 E CA 1.512 57.967 56.400 0.091 0.000 0.801 152 E CB -0.303 29.456 29.700 0.097 0.000 0.746 152 E HN 0.835 nan 8.360 nan 0.000 0.450 153 H N 0.193 119.279 119.070 0.028 0.000 2.352 153 H HA -0.109 4.450 4.556 0.005 0.000 0.299 153 H C 2.039 177.364 175.328 -0.004 0.000 1.097 153 H CA 1.573 57.633 56.048 0.020 0.000 1.311 153 H CB -0.058 29.729 29.762 0.041 0.000 1.377 153 H HN -0.064 nan 8.280 nan 0.000 0.504 154 V N -0.615 119.360 119.914 0.102 0.000 2.255 154 V HA -0.270 3.853 4.120 0.005 0.000 0.247 154 V C 2.456 178.514 176.094 -0.061 0.000 1.051 154 V CA 1.777 64.085 62.300 0.014 0.000 1.018 154 V CB -0.617 31.221 31.823 0.026 0.000 0.641 154 V HN 0.304 nan 8.190 nan 0.000 0.445 155 V N -0.397 119.482 119.914 -0.058 0.000 2.407 155 V HA -0.361 3.762 4.120 0.005 0.000 0.248 155 V C 2.328 178.327 176.094 -0.158 0.000 1.055 155 V CA 2.504 64.724 62.300 -0.133 0.000 1.049 155 V CB -0.638 31.117 31.823 -0.113 0.000 0.662 155 V HN 0.585 nan 8.190 nan 0.000 0.455 156 M N -0.730 118.801 119.600 -0.115 0.000 2.082 156 M HA -0.281 4.202 4.480 0.005 0.000 0.258 156 M C 2.224 178.448 176.300 -0.128 0.000 1.069 156 M CA 2.256 57.485 55.300 -0.118 0.000 1.102 156 M CB -0.162 32.359 32.600 -0.132 0.000 1.336 156 M HN 0.257 nan 8.290 nan 0.000 0.404 157 M N -0.169 119.338 119.600 -0.154 0.000 2.175 157 M HA -0.160 4.323 4.480 0.005 0.000 0.264 157 M C 2.021 178.237 176.300 -0.140 0.000 1.063 157 M CA 1.401 56.617 55.300 -0.139 0.000 1.119 157 M CB -0.374 32.137 32.600 -0.149 0.000 1.377 157 M HN 0.357 nan 8.290 nan 0.000 0.415 158 I N 0.275 120.746 120.570 -0.165 0.000 2.142 158 I HA -0.325 3.848 4.170 0.005 0.000 0.240 158 I C 2.257 178.228 176.117 -0.243 0.000 1.078 158 I CA 1.415 62.590 61.300 -0.208 0.000 1.343 158 I CB -0.387 37.485 38.000 -0.212 0.000 1.046 158 I HN 0.267 nan 8.210 nan 0.000 0.405 159 L N -0.021 121.062 121.223 -0.233 0.000 2.012 159 L HA -0.251 4.092 4.340 0.005 0.000 0.210 159 L C 2.693 179.485 176.870 -0.131 0.000 1.073 159 L CA 1.496 56.213 54.840 -0.205 0.000 0.748 159 L CB -0.589 41.353 42.059 -0.195 0.000 0.891 159 L HN 0.210 nan 8.230 nan 0.000 0.431 160 S N -0.119 115.542 115.700 -0.065 0.000 2.382 160 S HA -0.123 4.350 4.470 0.005 0.000 0.228 160 S C 1.956 176.585 174.600 0.047 0.000 1.027 160 S CA 1.132 59.365 58.200 0.056 0.000 0.991 160 S CB -0.283 62.993 63.200 0.127 0.000 0.823 160 S HN 0.277 nan 8.310 nan 0.000 0.469 161 L N 0.914 122.116 121.223 -0.034 0.000 2.027 161 L HA -0.076 4.267 4.340 0.005 0.000 0.206 161 L C 2.390 179.203 176.870 -0.095 0.000 1.074 161 L CA 0.960 55.797 54.840 -0.006 0.000 0.745 161 L CB -0.754 41.289 42.059 -0.026 0.000 0.898 161 L HN 0.197 nan 8.230 nan 0.000 0.433 162 V N -0.021 119.662 119.914 -0.385 0.000 2.343 162 V HA -0.250 3.873 4.120 0.005 0.000 0.247 162 V C 2.340 178.402 176.094 -0.054 0.000 1.051 162 V CA 1.736 63.774 62.300 -0.437 0.000 1.036 162 V CB -0.634 30.887 31.823 -0.504 0.000 0.654 162 V HN 0.438 nan 8.190 nan 0.000 0.451 163 R N -0.007 120.470 120.500 -0.038 0.000 2.313 163 R HA 0.091 4.434 4.340 0.005 0.000 0.199 163 R C 0.830 177.174 176.300 0.074 0.000 0.958 163 R CA 0.387 56.490 56.100 0.005 0.000 1.047 163 R CB -0.326 29.948 30.300 -0.043 0.000 0.955 163 R HN 0.514 nan 8.270 nan 0.000 0.481 164 N N -0.242 118.548 118.700 0.150 0.000 2.740 164 N HA -0.260 4.483 4.740 0.005 0.000 0.248 164 N C 0.251 175.915 175.510 0.257 0.000 1.062 164 N CA 0.257 53.444 53.050 0.228 0.000 0.704 164 N CB -1.238 37.392 38.487 0.237 0.000 0.968 164 N HN 0.315 nan 8.380 nan 0.000 0.547 165 Y N 0.315 120.660 120.300 0.074 0.000 2.145 165 Y HA -0.058 4.495 4.550 0.005 0.000 0.286 165 Y C 1.824 177.785 175.900 0.102 0.000 1.145 165 Y CA 2.087 60.225 58.100 0.064 0.000 1.148 165 Y CB -0.512 37.959 38.460 0.018 0.000 0.981 165 Y HN 0.399 nan 8.280 nan 0.000 0.507 166 L N -0.066 121.212 121.223 0.092 0.000 1.989 166 L HA -0.197 4.146 4.340 0.005 0.000 0.211 166 L C -0.171 176.725 176.870 0.043 0.000 1.071 166 L CA 1.700 56.523 54.840 -0.029 0.000 0.749 166 L CB -2.126 39.919 42.059 -0.023 0.000 0.890 166 L HN 0.157 nan 8.230 nan 0.000 0.431 167 P HA -0.126 nan 4.420 nan 0.000 0.215 167 P C 1.766 179.188 177.300 0.204 0.000 1.153 167 P CA 1.447 64.607 63.100 0.099 0.000 0.853 167 P CB 0.031 31.832 31.700 0.168 0.000 0.788 168 S N -1.446 114.417 115.700 0.273 0.000 2.368 168 S HA -0.221 4.251 4.470 0.005 0.000 0.225 168 S C 1.941 176.690 174.600 0.249 0.000 1.030 168 S CA 1.532 59.911 58.200 0.299 0.000 0.999 168 S CB -1.206 62.138 63.200 0.238 0.000 0.844 168 S HN 0.329 nan 8.310 nan 0.000 0.459 169 H N 1.620 120.740 119.070 0.083 0.000 2.387 169 H HA 0.001 4.560 4.556 0.005 0.000 0.299 169 H C 2.108 177.437 175.328 0.000 0.000 1.090 169 H CA 1.617 57.665 56.048 -0.000 0.000 1.332 169 H CB -0.075 29.561 29.762 -0.209 0.000 1.386 169 H HN 0.168 nan 8.280 nan 0.000 0.516 170 E N -0.108 120.008 120.200 -0.139 0.000 2.051 170 E HA -0.199 4.154 4.350 0.005 0.000 0.192 170 E C 2.198 178.669 176.600 -0.214 0.000 0.991 170 E CA 1.101 57.355 56.400 -0.243 0.000 0.799 170 E CB -0.633 28.908 29.700 -0.265 0.000 0.748 170 E HN 0.631 nan 8.360 nan 0.000 0.449 171 W N 1.149 122.395 121.300 -0.091 0.000 2.338 171 W HA -0.184 4.479 4.660 0.005 0.000 0.304 171 W C 2.586 179.068 176.519 -0.061 0.000 1.212 171 W CA 1.312 58.621 57.345 -0.059 0.000 1.264 171 W CB -0.356 29.074 29.460 -0.051 0.000 1.142 171 W HN 0.095 nan 8.180 nan 0.000 0.512 172 A N 0.194 123.092 122.820 0.131 0.000 1.877 172 A HA -0.206 4.117 4.320 0.005 0.000 0.216 172 A C 1.948 179.527 177.584 -0.008 0.000 1.186 172 A CA 1.833 53.913 52.037 0.071 0.000 0.620 172 A CB -0.881 18.143 19.000 0.040 0.000 0.822 172 A HN 0.296 nan 8.150 nan 0.000 0.443 173 R N -0.223 120.161 120.500 -0.194 0.000 2.096 173 R HA -0.070 4.273 4.340 0.005 0.000 0.235 173 R C 1.150 177.401 176.300 -0.081 0.000 1.127 173 R CA 1.393 57.380 56.100 -0.188 0.000 0.968 173 R CB -0.069 30.023 30.300 -0.348 0.000 0.861 173 R HN 0.338 nan 8.270 nan 0.000 0.440 174 K N -0.894 119.467 120.400 -0.066 0.000 2.458 174 K HA 0.113 4.436 4.320 0.005 0.000 0.194 174 K C 0.646 177.271 176.600 0.041 0.000 1.024 174 K CA 0.765 57.032 56.287 -0.033 0.000 1.108 174 K CB 1.104 33.545 32.500 -0.099 0.000 0.846 174 K HN 0.462 nan 8.250 nan 0.000 0.518 175 G N 1.016 109.870 108.800 0.089 0.000 2.176 175 G HA2 -0.219 3.744 3.960 0.005 0.000 0.232 175 G HA3 -0.219 3.744 3.960 0.005 0.000 0.232 175 G C 0.483 175.504 174.900 0.202 0.000 0.986 175 G CA -0.124 45.050 45.100 0.124 0.000 0.643 175 G HN 0.519 nan 8.290 nan 0.000 0.522 176 G N -2.052 106.926 108.800 0.296 0.000 2.543 176 G HA2 0.510 4.473 3.960 0.005 0.000 0.290 176 G HA3 0.510 4.473 3.960 0.005 0.000 0.290 176 G C 0.499 175.644 174.900 0.408 0.000 1.310 176 G CA 0.297 45.639 45.100 0.404 0.000 1.025 176 G HN 0.473 nan 8.290 nan 0.000 0.502 177 W N -1.274 120.037 121.300 0.017 0.000 4.757 177 W HA 0.016 4.679 4.660 0.005 0.000 0.172 177 W C -0.086 176.298 176.519 -0.226 0.000 3.206 177 W CA 0.209 57.518 57.345 -0.060 0.000 1.735 177 W CB 0.064 29.497 29.460 -0.046 0.000 1.720 177 W HN 0.586 nan 8.180 nan 0.000 0.705 178 N N 1.676 120.257 118.700 -0.197 0.000 2.689 178 N HA -0.258 4.484 4.740 0.005 0.000 0.263 178 N C 0.397 175.561 175.510 -0.577 0.000 0.987 178 N CA 0.980 53.712 53.050 -0.531 0.000 0.782 178 N CB -1.264 36.436 38.487 -1.311 0.000 0.903 178 N HN 0.194 nan 8.380 nan 0.000 0.547 179 I N -0.312 120.022 120.570 -0.394 0.000 2.151 179 I HA -0.355 3.818 4.170 0.005 0.000 0.243 179 I C 2.419 178.383 176.117 -0.254 0.000 1.080 179 I CA 1.822 62.916 61.300 -0.343 0.000 1.339 179 I CB -0.268 37.597 38.000 -0.225 0.000 1.039 179 I HN 0.613 nan 8.210 nan 0.000 0.409 180 A N 0.209 122.911 122.820 -0.196 0.000 1.972 180 A HA -0.231 4.092 4.320 0.005 0.000 0.219 180 A C 1.968 179.465 177.584 -0.145 0.000 1.169 180 A CA 1.941 53.895 52.037 -0.139 0.000 0.635 180 A CB -0.633 18.311 19.000 -0.093 0.000 0.810 180 A HN 0.442 nan 8.150 nan 0.000 0.446 181 D N -0.327 119.922 120.400 -0.252 0.000 2.178 181 D HA -0.126 4.517 4.640 0.005 0.000 0.201 181 D C 1.968 178.218 176.300 -0.085 0.000 0.980 181 D CA 1.540 55.421 54.000 -0.198 0.000 0.842 181 D CB -0.288 40.217 40.800 -0.492 0.000 0.948 181 D HN 0.506 nan 8.370 nan 0.000 0.472 182 C N 0.636 119.825 119.300 -0.186 0.000 2.466 182 C HA -0.059 4.404 4.460 0.005 0.000 0.278 182 C C 2.833 177.827 174.990 0.008 0.000 1.288 182 C CA 0.492 59.493 59.018 -0.027 0.000 1.722 182 C CB -0.803 26.880 27.740 -0.096 0.000 2.017 182 C HN 0.312 nan 8.230 nan 0.000 0.488 183 V N 0.717 120.592 119.914 -0.065 0.000 3.608 183 V HA 0.077 4.200 4.120 0.005 0.000 0.269 183 V C 1.999 178.033 176.094 -0.100 0.000 1.245 183 V CA 1.624 63.872 62.300 -0.087 0.000 1.138 183 V CB -0.988 30.767 31.823 -0.114 0.000 0.841 183 V HN 0.540 nan 8.190 nan 0.000 0.451 184 S N -0.051 115.625 115.700 -0.040 0.000 2.547 184 S HA -0.132 4.341 4.470 0.005 0.000 0.235 184 S C 1.378 175.975 174.600 -0.004 0.000 0.980 184 S CA 1.515 59.701 58.200 -0.024 0.000 0.941 184 S CB -0.779 62.437 63.200 0.026 0.000 0.763 184 S HN 0.870 nan 8.310 nan 0.000 0.532 185 H N 0.259 119.270 119.070 -0.098 0.000 2.665 185 H HA 0.659 5.218 4.556 0.005 0.000 0.248 185 H C -0.099 175.135 175.328 -0.156 0.000 1.175 185 H CA 0.123 56.110 56.048 -0.102 0.000 0.952 185 H CB 0.319 30.053 29.762 -0.046 0.000 1.883 185 H HN 0.455 nan 8.280 nan 0.000 0.623 186 A N 0.788 123.414 122.820 -0.324 0.000 2.331 186 A HA 0.618 4.941 4.320 0.005 0.000 0.320 186 A C -1.568 175.664 177.584 -0.586 0.000 1.138 186 A CA -0.390 51.480 52.037 -0.278 0.000 0.790 186 A CB 0.595 19.523 19.000 -0.121 0.000 1.206 186 A HN 0.361 nan 8.150 nan 0.000 0.470 187 Y N 0.179 120.464 120.300 -0.024 0.000 2.634 187 Y HA 0.479 5.031 4.550 0.005 0.000 0.340 187 Y C -0.327 175.551 175.900 -0.037 0.000 1.058 187 Y CA -0.942 57.143 58.100 -0.025 0.000 1.081 187 Y CB 1.551 40.003 38.460 -0.013 0.000 1.295 187 Y HN 0.594 nan 8.280 nan 0.000 0.487 188 D N 0.675 121.167 120.400 0.155 0.000 2.253 188 D HA 0.168 4.811 4.640 0.005 0.000 0.249 188 D C 0.568 176.907 176.300 0.065 0.000 1.049 188 D CA -0.369 53.677 54.000 0.077 0.000 0.929 188 D CB 1.886 42.724 40.800 0.063 0.000 1.176 188 D HN 0.427 nan 8.370 nan 0.000 0.437 189 L N 1.036 122.274 121.223 0.025 0.000 2.179 189 L HA 0.045 4.388 4.340 0.005 0.000 0.208 189 L C 0.793 177.681 176.870 0.030 0.000 1.096 189 L CA 1.081 55.914 54.840 -0.010 0.000 0.779 189 L CB -0.372 41.649 42.059 -0.063 0.000 0.922 189 L HN 0.463 nan 8.230 nan 0.000 0.443 190 E N 0.106 120.344 120.200 0.064 0.000 2.608 190 E HA 0.065 4.418 4.350 0.005 0.000 0.259 190 E C 1.108 177.719 176.600 0.019 0.000 0.951 190 E CA 0.683 57.110 56.400 0.045 0.000 0.945 190 E CB 0.192 29.916 29.700 0.040 0.000 0.916 190 E HN 0.477 nan 8.360 nan 0.000 0.477 191 A N 3.468 126.263 122.820 -0.041 0.000 3.413 191 A HA -0.266 4.056 4.320 0.005 0.000 0.268 191 A C 0.557 178.177 177.584 0.059 0.000 1.128 191 A CA 1.516 53.517 52.037 -0.060 0.000 1.062 191 A CB -1.907 17.125 19.000 0.053 0.000 1.121 191 A HN 0.680 nan 8.150 nan 0.000 0.895 192 M N 0.359 119.987 119.600 0.048 0.000 2.198 192 M HA 0.236 4.719 4.480 0.005 0.000 0.315 192 M C 0.637 177.002 176.300 0.108 0.000 1.134 192 M CA 0.202 55.574 55.300 0.120 0.000 1.171 192 M CB 0.223 32.865 32.600 0.070 0.000 1.413 192 M HN 0.411 nan 8.290 nan 0.000 0.467 193 H N 0.768 119.946 119.070 0.180 0.000 2.517 193 H HA 0.444 5.003 4.556 0.005 0.000 0.317 193 H C -1.149 174.259 175.328 0.134 0.000 1.080 193 H CA -0.365 55.824 56.048 0.235 0.000 1.301 193 H CB 1.084 30.934 29.762 0.147 0.000 1.425 193 H HN 0.286 nan 8.280 nan 0.000 0.471 194 V N 2.546 122.618 119.914 0.263 0.000 2.656 194 V HA 0.520 4.643 4.120 0.005 0.000 0.307 194 V C 0.401 176.628 176.094 0.221 0.000 1.051 194 V CA -0.845 61.553 62.300 0.163 0.000 0.893 194 V CB 2.120 33.997 31.823 0.090 0.000 0.999 194 V HN 0.922 nan 8.190 nan 0.000 0.426 195 G N 0.832 109.717 108.800 0.142 0.000 2.542 195 G HA2 0.599 4.562 3.960 0.005 0.000 0.311 195 G HA3 0.599 4.562 3.960 0.005 0.000 0.311 195 G C -0.939 174.050 174.900 0.148 0.000 1.298 195 G CA -0.521 44.679 45.100 0.167 0.000 0.973 195 G HN 0.614 nan 8.290 nan 0.000 0.487 196 T N 0.464 115.133 114.554 0.191 0.000 2.797 196 T HA 0.447 4.800 4.350 0.005 0.000 0.279 196 T C -0.273 174.533 174.700 0.177 0.000 0.991 196 T CA -0.350 61.850 62.100 0.167 0.000 0.979 196 T CB 1.203 70.166 68.868 0.159 0.000 0.943 196 T HN 0.317 nan 8.240 nan 0.000 0.444 197 V N 5.080 125.082 119.914 0.147 0.000 2.372 197 V HA 0.644 4.767 4.120 0.005 0.000 0.261 197 V C 0.551 176.724 176.094 0.132 0.000 1.055 197 V CA 0.325 62.705 62.300 0.133 0.000 0.930 197 V CB -0.721 31.188 31.823 0.144 0.000 1.031 197 V HN 1.412 nan 8.190 nan 0.000 0.479 198 A N 4.727 127.647 122.820 0.165 0.000 2.435 198 A HA 0.349 4.672 4.320 0.005 0.000 0.686 198 A C 0.096 177.793 177.584 0.188 0.000 0.138 198 A CA -0.039 52.103 52.037 0.176 0.000 0.024 198 A CB -1.113 17.953 19.000 0.109 0.000 3.974 198 A HN 2.235 nan 8.150 nan 0.000 0.548 199 A N 2.193 125.134 122.820 0.202 0.000 3.214 199 A HA 0.710 5.033 4.320 0.005 0.000 0.304 199 A C 0.984 178.611 177.584 0.071 0.000 0.969 199 A CA 1.047 53.154 52.037 0.118 0.000 0.986 199 A CB -0.600 18.413 19.000 0.022 0.000 1.073 199 A HN 2.536 nan 8.150 nan 0.000 0.487 200 G N -0.150 108.684 108.800 0.057 0.000 2.630 200 G HA2 0.317 4.280 3.960 0.005 0.000 0.223 200 G HA3 0.317 4.280 3.960 0.005 0.000 0.223 200 G C 0.880 175.771 174.900 -0.015 0.000 1.434 200 G CA -0.474 44.638 45.100 0.020 0.000 1.057 200 G HN 0.487 nan 8.290 nan 0.000 0.570 201 R N -1.091 119.356 120.500 -0.090 0.000 2.091 201 R HA -0.050 4.293 4.340 0.005 0.000 0.238 201 R C 2.511 178.791 176.300 -0.033 0.000 1.136 201 R CA 1.383 57.396 56.100 -0.144 0.000 0.959 201 R CB -0.378 29.618 30.300 -0.507 0.000 0.856 201 R HN 0.442 nan 8.270 nan 0.000 0.437 202 I N -0.419 120.135 120.570 -0.026 0.000 2.277 202 I HA -0.104 4.069 4.170 0.005 0.000 0.243 202 I C 2.588 178.732 176.117 0.045 0.000 1.094 202 I CA 1.266 62.582 61.300 0.028 0.000 1.393 202 I CB -0.625 37.393 38.000 0.029 0.000 1.078 202 I HN 0.290 nan 8.210 nan 0.000 0.417 203 G N 1.118 109.943 108.800 0.042 0.000 2.440 203 G HA2 -0.263 3.699 3.960 0.005 0.000 0.218 203 G HA3 -0.263 3.699 3.960 0.005 0.000 0.218 203 G C 1.637 176.563 174.900 0.043 0.000 1.154 203 G CA 0.612 45.745 45.100 0.055 0.000 0.767 203 G HN 0.207 nan 8.290 nan 0.000 0.552 204 L N 1.299 122.540 121.223 0.031 0.000 2.093 204 L HA 0.205 4.548 4.340 0.005 0.000 0.208 204 L C 3.070 179.969 176.870 0.049 0.000 1.085 204 L CA 1.933 56.786 54.840 0.022 0.000 0.755 204 L CB -0.756 41.318 42.059 0.025 0.000 0.904 204 L HN 0.244 nan 8.230 nan 0.000 0.435 205 A N -1.438 121.426 122.820 0.073 0.000 1.933 205 A HA -0.126 4.197 4.320 0.005 0.000 0.218 205 A C 2.278 179.905 177.584 0.072 0.000 1.175 205 A CA 1.810 53.900 52.037 0.090 0.000 0.628 205 A CB -0.946 18.126 19.000 0.121 0.000 0.814 205 A HN 0.275 nan 8.150 nan 0.000 0.444 206 V N 0.130 120.081 119.914 0.060 0.000 2.261 206 V HA -0.256 3.866 4.120 0.005 0.000 0.246 206 V C 2.577 178.697 176.094 0.043 0.000 1.047 206 V CA 2.010 64.338 62.300 0.046 0.000 1.015 206 V CB -0.757 31.091 31.823 0.041 0.000 0.642 206 V HN 0.582 nan 8.190 nan 0.000 0.446 207 L N -0.612 120.638 121.223 0.044 0.000 2.042 207 L HA -0.194 4.149 4.340 0.005 0.000 0.210 207 L C 2.787 179.686 176.870 0.048 0.000 1.076 207 L CA 1.673 56.539 54.840 0.042 0.000 0.749 207 L CB -0.626 41.446 42.059 0.022 0.000 0.893 207 L HN 0.257 nan 8.230 nan 0.000 0.432 208 R N -0.136 120.393 120.500 0.049 0.000 2.081 208 R HA -0.141 4.202 4.340 0.005 0.000 0.235 208 R C 2.422 178.767 176.300 0.076 0.000 1.131 208 R CA 1.298 57.431 56.100 0.054 0.000 0.960 208 R CB -0.286 30.046 30.300 0.054 0.000 0.856 208 R HN 0.325 nan 8.270 nan 0.000 0.436 209 R N 0.378 120.930 120.500 0.087 0.000 2.115 209 R HA -0.009 4.334 4.340 0.005 0.000 0.230 209 R C 2.159 178.579 176.300 0.200 0.000 1.111 209 R CA 0.887 57.062 56.100 0.125 0.000 0.976 209 R CB -0.098 30.261 30.300 0.099 0.000 0.870 209 R HN 0.194 nan 8.270 nan 0.000 0.445 210 L N -0.296 121.007 121.223 0.134 0.000 2.341 210 L HA 0.042 4.385 4.340 0.005 0.000 0.214 210 L C 2.474 179.476 176.870 0.221 0.000 1.115 210 L CA 0.405 55.337 54.840 0.154 0.000 0.820 210 L CB -0.403 41.668 42.059 0.019 0.000 0.944 210 L HN 0.213 nan 8.230 nan 0.000 0.452 211 A N 1.576 124.475 122.820 0.132 0.000 1.884 211 A HA -0.178 4.144 4.320 0.005 0.000 0.219 211 A C -0.099 177.519 177.584 0.056 0.000 1.197 211 A CA 2.128 54.209 52.037 0.072 0.000 0.637 211 A CB -1.938 17.088 19.000 0.043 0.000 0.827 211 A HN 0.321 nan 8.150 nan 0.000 0.450 212 P HA -0.021 nan 4.420 nan 0.000 0.237 212 P C 0.544 177.739 177.300 -0.175 0.000 1.178 212 P CA 0.506 63.556 63.100 -0.083 0.000 0.766 212 P CB -0.245 31.373 31.700 -0.135 0.000 0.876 213 F N 0.587 120.505 119.950 -0.053 0.000 2.802 213 F HA 0.056 4.586 4.527 0.005 0.000 0.300 213 F C 0.612 176.361 175.800 -0.085 0.000 1.168 213 F CA 0.477 58.440 58.000 -0.061 0.000 1.433 213 F CB -0.775 38.190 39.000 -0.057 0.000 1.115 213 F HN -0.114 nan 8.300 nan 0.000 0.582 214 D N 0.349 120.759 120.400 0.017 0.000 2.723 214 D HA -0.140 4.503 4.640 0.005 0.000 0.236 214 D C -0.178 176.011 176.300 -0.185 0.000 1.138 214 D CA 0.792 54.742 54.000 -0.085 0.000 0.676 214 D CB -1.493 39.259 40.800 -0.079 0.000 1.069 214 D HN 0.190 nan 8.370 nan 0.000 0.430 215 V N -2.436 117.389 119.914 -0.147 0.000 2.997 215 V HA 0.580 4.703 4.120 0.005 0.000 0.311 215 V C 0.593 176.463 176.094 -0.373 0.000 1.066 215 V CA -0.597 61.569 62.300 -0.224 0.000 1.039 215 V CB 1.574 33.366 31.823 -0.052 0.000 1.081 215 V HN 0.134 nan 8.190 nan 0.000 0.467 216 H N 2.210 121.191 119.070 -0.148 0.000 2.552 216 H HA 0.615 5.174 4.556 0.005 0.000 0.311 216 H C -0.433 174.907 175.328 0.021 0.000 1.071 216 H CA -0.313 55.628 56.048 -0.179 0.000 1.307 216 H CB 1.061 30.469 29.762 -0.589 0.000 1.416 216 H HN 0.570 nan 8.280 nan 0.000 0.464 217 L N 4.811 126.098 121.223 0.106 0.000 2.289 217 L HA 0.358 4.701 4.340 0.005 0.000 0.285 217 L C 0.146 177.100 176.870 0.140 0.000 1.049 217 L CA -0.409 54.532 54.840 0.167 0.000 0.804 217 L CB 0.661 42.783 42.059 0.105 0.000 1.195 217 L HN 0.660 nan 8.230 nan 0.000 0.428 218 H N 2.693 121.920 119.070 0.262 0.000 2.747 218 H HA 0.569 5.127 4.556 0.005 0.000 0.371 218 H C -1.408 174.150 175.328 0.382 0.000 1.161 218 H CA -0.553 55.697 56.048 0.338 0.000 1.167 218 H CB 2.811 32.738 29.762 0.274 0.000 1.732 218 H HN 0.551 nan 8.280 nan 0.000 0.544 219 Y N -1.235 119.270 120.300 0.342 0.000 2.656 219 Y HA 0.531 5.083 4.550 0.004 0.000 0.334 219 Y C -1.391 174.605 175.900 0.160 0.000 1.179 219 Y CA -0.942 57.298 58.100 0.234 0.000 1.050 219 Y CB 1.722 40.325 38.460 0.238 0.000 1.308 219 Y HN 0.599 nan 8.280 nan 0.000 0.456 220 T N 1.863 116.387 114.554 -0.050 0.000 2.916 220 T HA 0.609 4.962 4.350 0.005 0.000 0.305 220 T C -2.150 172.576 174.700 0.044 0.000 1.119 220 T CA -0.160 61.722 62.100 -0.364 0.000 1.008 220 T CB 1.682 70.316 68.868 -0.392 0.000 1.129 220 T HN 0.935 nan 8.240 nan 0.000 0.480 221 D N 0.409 120.890 120.400 0.135 0.000 2.713 221 D HA 0.403 5.046 4.640 0.005 0.000 0.306 221 D C 0.689 177.142 176.300 0.254 0.000 1.299 221 D CA -0.557 53.612 54.000 0.283 0.000 0.823 221 D CB 1.529 42.585 40.800 0.426 0.000 1.353 221 D HN 0.325 nan 8.370 nan 0.000 0.447 222 R N -0.206 120.363 120.500 0.115 0.000 2.090 222 R HA 0.032 4.375 4.340 0.005 0.000 0.228 222 R C 0.307 176.502 176.300 -0.176 0.000 1.110 222 R CA 1.221 57.267 56.100 -0.089 0.000 0.973 222 R CB -0.445 29.716 30.300 -0.230 0.000 0.869 222 R HN 0.412 nan 8.270 nan 0.000 0.440 223 H N 0.115 119.315 119.070 0.216 0.000 2.717 223 H HA 0.372 4.931 4.556 0.004 0.000 0.366 223 H C 0.014 175.369 175.328 0.046 0.000 1.132 223 H CA -0.810 55.299 56.048 0.101 0.000 1.180 223 H CB 1.574 31.363 29.762 0.046 0.000 1.678 223 H HN -0.150 nan 8.280 nan 0.000 0.537 224 R N 1.410 121.805 120.500 -0.175 0.000 2.643 224 R HA 0.180 4.522 4.340 0.005 0.000 0.270 224 R C 0.315 176.614 176.300 -0.001 0.000 1.061 224 R CA -0.379 55.490 56.100 -0.384 0.000 1.107 224 R CB 0.757 30.594 30.300 -0.772 0.000 0.999 224 R HN 0.351 nan 8.270 nan 0.000 0.460 225 L N 3.267 124.578 121.223 0.145 0.000 2.475 225 L HA 0.232 4.575 4.340 0.005 0.000 0.253 225 L C -1.719 175.146 176.870 -0.009 0.000 1.198 225 L CA -1.856 53.011 54.840 0.045 0.000 0.814 225 L CB 0.196 42.223 42.059 -0.054 0.000 1.134 225 L HN 0.404 nan 8.230 nan 0.000 0.478 226 P HA -0.030 nan 4.420 nan 0.000 0.268 226 P C 0.166 177.453 177.300 -0.022 0.000 1.204 226 P CA 0.010 63.094 63.100 -0.025 0.000 0.768 226 P CB 0.583 32.273 31.700 -0.016 0.000 0.842 227 E N 2.179 122.363 120.200 -0.027 0.000 2.147 227 E HA -0.236 4.117 4.350 0.005 0.000 0.199 227 E C 1.452 178.048 176.600 -0.007 0.000 1.005 227 E CA 1.990 58.379 56.400 -0.018 0.000 0.810 227 E CB -0.072 29.613 29.700 -0.024 0.000 0.736 227 E HN 0.526 nan 8.360 nan 0.000 0.460 228 S N -0.439 115.256 115.700 -0.008 0.000 2.423 228 S HA -0.103 4.370 4.470 0.005 0.000 0.231 228 S C 2.033 176.631 174.600 -0.003 0.000 1.014 228 S CA 1.052 59.249 58.200 -0.004 0.000 0.965 228 S CB -0.146 63.052 63.200 -0.004 0.000 0.785 228 S HN 0.134 nan 8.310 nan 0.000 0.495 229 V N 2.364 122.272 119.914 -0.009 0.000 2.407 229 V HA -0.093 4.030 4.120 0.005 0.000 0.245 229 V C 2.669 178.752 176.094 -0.020 0.000 1.041 229 V CA 1.660 63.949 62.300 -0.018 0.000 1.040 229 V CB -0.725 31.078 31.823 -0.034 0.000 0.671 229 V HN 0.505 nan 8.190 nan 0.000 0.455 230 E N 0.163 120.358 120.200 -0.007 0.000 2.118 230 E HA -0.256 4.097 4.350 0.005 0.000 0.195 230 E C 2.251 178.870 176.600 0.032 0.000 0.992 230 E CA 1.229 57.648 56.400 0.031 0.000 0.804 230 E CB -0.134 29.614 29.700 0.081 0.000 0.741 230 E HN 0.567 nan 8.360 nan 0.000 0.458 231 K N 0.710 121.122 120.400 0.019 0.000 2.062 231 K HA -0.134 4.189 4.320 0.005 0.000 0.205 231 K C 2.212 178.820 176.600 0.014 0.000 1.051 231 K CA 0.857 57.155 56.287 0.017 0.000 0.941 231 K CB -0.024 32.482 32.500 0.010 0.000 0.719 231 K HN 0.083 nan 8.250 nan 0.000 0.440 232 E N 0.914 121.119 120.200 0.008 0.000 2.110 232 E HA -0.158 4.195 4.350 0.005 0.000 0.193 232 E C 1.459 178.064 176.600 0.009 0.000 0.988 232 E CA 0.930 57.334 56.400 0.007 0.000 0.804 232 E CB 0.171 29.874 29.700 0.005 0.000 0.745 232 E HN 0.226 nan 8.360 nan 0.000 0.458 233 L N 0.123 121.351 121.223 0.009 0.000 2.640 233 L HA 0.175 4.518 4.340 0.005 0.000 0.230 233 L C -0.181 176.702 176.870 0.023 0.000 1.123 233 L CA -0.120 54.728 54.840 0.012 0.000 0.900 233 L CB -0.127 41.933 42.059 0.001 0.000 1.146 233 L HN 0.071 nan 8.230 nan 0.000 0.484 234 N N 0.655 119.372 118.700 0.028 0.000 2.725 234 N HA -0.182 4.561 4.740 0.005 0.000 0.251 234 N C -0.545 174.996 175.510 0.051 0.000 1.031 234 N CA 0.354 53.427 53.050 0.038 0.000 0.720 234 N CB -1.313 37.195 38.487 0.035 0.000 0.930 234 N HN 0.256 nan 8.380 nan 0.000 0.543 235 L N -0.179 121.091 121.223 0.077 0.000 2.417 235 L HA 0.313 4.656 4.340 0.005 0.000 0.268 235 L C 0.807 177.775 176.870 0.163 0.000 1.158 235 L CA -0.047 54.877 54.840 0.141 0.000 0.819 235 L CB 0.891 43.070 42.059 0.199 0.000 1.112 235 L HN 0.099 nan 8.230 nan 0.000 0.458 236 T N 1.942 116.567 114.554 0.119 0.000 2.758 236 T HA 0.172 4.524 4.350 0.005 0.000 0.285 236 T C -0.496 174.299 174.700 0.157 0.000 0.981 236 T CA -0.342 61.777 62.100 0.032 0.000 0.965 236 T CB 0.665 69.397 68.868 -0.227 0.000 0.927 236 T HN 0.462 nan 8.240 nan 0.000 0.448 237 W N 5.682 126.894 121.300 -0.147 0.000 2.316 237 W HA 0.290 4.952 4.660 0.004 0.000 0.321 237 W C -1.028 175.205 176.519 -0.477 0.000 1.203 237 W CA -0.422 56.703 57.345 -0.367 0.000 1.214 237 W CB 0.526 29.823 29.460 -0.271 0.000 1.169 237 W HN 0.613 nan 8.180 nan 0.000 0.561 238 H N 4.541 122.940 119.070 -1.119 0.000 2.658 238 H HA 0.297 4.856 4.556 0.004 0.000 0.337 238 H C 0.627 175.001 175.328 -1.589 0.000 1.009 238 H CA 0.038 55.496 56.048 -0.983 0.000 1.231 238 H CB 2.001 31.430 29.762 -0.554 0.000 1.508 238 H HN 0.611 nan 8.280 nan 0.000 0.517 239 A N 3.114 125.328 122.820 -1.009 0.000 2.014 239 A HA -0.052 4.271 4.320 0.005 0.000 0.218 239 A C 1.306 178.643 177.584 -0.411 0.000 1.163 239 A CA 1.340 52.999 52.037 -0.630 0.000 0.652 239 A CB -0.064 18.878 19.000 -0.096 0.000 0.808 239 A HN 0.655 nan 8.150 nan 0.000 0.449 240 T N -3.491 110.854 114.554 -0.348 0.000 2.912 240 T HA 0.482 4.835 4.350 0.005 0.000 0.288 240 T C 0.839 175.318 174.700 -0.367 0.000 1.030 240 T CA -0.240 61.694 62.100 -0.276 0.000 1.020 240 T CB 1.658 70.407 68.868 -0.198 0.000 1.056 240 T HN 0.427 nan 8.240 nan 0.000 0.480 241 R N 1.143 121.413 120.500 -0.384 0.000 2.119 241 R HA 0.025 4.368 4.340 0.005 0.000 0.222 241 R C 1.155 176.825 176.300 -1.051 0.000 1.088 241 R CA 1.086 56.830 56.100 -0.593 0.000 0.984 241 R CB -0.488 29.584 30.300 -0.380 0.000 0.884 241 R HN 0.636 nan 8.270 nan 0.000 0.447 242 E N 1.268 121.024 120.200 -0.739 0.000 2.268 242 E HA -0.161 4.192 4.350 0.005 0.000 0.195 242 E C 1.210 177.525 176.600 -0.475 0.000 0.995 242 E CA 1.476 57.502 56.400 -0.623 0.000 0.836 242 E CB -0.162 29.394 29.700 -0.240 0.000 0.763 242 E HN 0.450 nan 8.360 nan 0.000 0.491 243 D N -0.595 119.562 120.400 -0.404 0.000 2.194 243 D HA -0.050 4.593 4.640 0.005 0.000 0.204 243 D C 1.744 177.795 176.300 -0.415 0.000 0.964 243 D CA 0.675 54.511 54.000 -0.275 0.000 0.846 243 D CB 0.102 40.820 40.800 -0.137 0.000 0.962 243 D HN 0.115 nan 8.370 nan 0.000 0.490 244 M N -0.907 118.271 119.600 -0.702 0.000 2.193 244 M HA -0.148 4.335 4.480 0.005 0.000 0.265 244 M C 1.321 177.243 176.300 -0.630 0.000 1.071 244 M CA 0.993 55.694 55.300 -0.999 0.000 1.140 244 M CB -0.073 32.029 32.600 -0.830 0.000 1.369 244 M HN 0.032 nan 8.290 nan 0.000 0.423 245 Y N 0.534 120.485 120.300 -0.580 0.000 2.081 245 Y HA -0.149 4.404 4.550 0.004 0.000 0.280 245 Y C -0.487 175.008 175.900 -0.675 0.000 1.163 245 Y CA 1.165 58.796 58.100 -0.781 0.000 1.135 245 Y CB -2.935 34.859 38.460 -1.109 0.000 0.970 245 Y HN 0.318 nan 8.280 nan 0.000 0.498 246 P HA -0.115 nan 4.420 nan 0.000 0.222 246 P C 1.580 178.734 177.300 -0.243 0.000 1.147 246 P CA 1.898 64.854 63.100 -0.241 0.000 0.790 246 P CB -0.266 31.334 31.700 -0.168 0.000 0.780 247 V N -5.209 114.518 119.914 -0.311 0.000 3.647 247 V HA 0.210 4.333 4.120 0.005 0.000 0.279 247 V C 0.516 176.375 176.094 -0.393 0.000 1.314 247 V CA -0.181 61.911 62.300 -0.346 0.000 1.125 247 V CB -1.295 30.325 31.823 -0.340 0.000 0.907 247 V HN -0.075 nan 8.190 nan 0.000 0.434 248 C N 1.666 120.772 119.300 -0.322 0.000 2.355 248 C HA 0.504 4.966 4.460 0.005 0.000 0.332 248 C C 1.398 176.357 174.990 -0.051 0.000 1.255 248 C CA -0.367 58.541 59.018 -0.184 0.000 1.792 248 C CB 1.262 28.891 27.740 -0.185 0.000 2.300 248 C HN 0.520 nan 8.230 nan 0.000 0.515 249 D N 0.675 121.109 120.400 0.058 0.000 2.213 249 D HA 0.029 4.672 4.640 0.005 0.000 0.205 249 D C 0.160 176.572 176.300 0.186 0.000 0.961 249 D CA 1.365 55.428 54.000 0.105 0.000 0.853 249 D CB 0.453 41.334 40.800 0.135 0.000 0.967 249 D HN 0.327 nan 8.370 nan 0.000 0.496 250 V N 1.353 121.357 119.914 0.150 0.000 2.638 250 V HA 0.336 4.459 4.120 0.005 0.000 0.306 250 V C -0.254 175.907 176.094 0.111 0.000 1.052 250 V CA -0.773 61.619 62.300 0.154 0.000 0.885 250 V CB 2.841 34.708 31.823 0.074 0.000 0.999 250 V HN -0.264 nan 8.190 nan 0.000 0.424 251 V N 2.951 122.944 119.914 0.133 0.000 2.531 251 V HA 0.591 4.713 4.120 0.005 0.000 0.301 251 V C -0.046 176.094 176.094 0.077 0.000 1.034 251 V CA -0.360 62.014 62.300 0.124 0.000 0.865 251 V CB 2.169 34.112 31.823 0.200 0.000 0.995 251 V HN 0.930 nan 8.190 nan 0.000 0.424 252 T N 6.291 120.886 114.554 0.068 0.000 2.797 252 T HA 0.661 5.014 4.350 0.005 0.000 0.279 252 T C -0.753 173.984 174.700 0.062 0.000 0.991 252 T CA -0.397 61.724 62.100 0.035 0.000 0.979 252 T CB 0.485 69.365 68.868 0.021 0.000 0.943 252 T HN 0.450 nan 8.240 nan 0.000 0.444 253 L N 5.689 126.938 121.223 0.043 0.000 2.264 253 L HA 0.531 4.874 4.340 0.005 0.000 0.289 253 L C 0.629 177.531 176.870 0.052 0.000 1.044 253 L CA -0.666 54.213 54.840 0.065 0.000 0.807 253 L CB 0.874 42.969 42.059 0.061 0.000 1.192 253 L HN 0.650 nan 8.230 nan 0.000 0.425 254 N N 2.333 121.070 118.700 0.061 0.000 2.451 254 N HA 0.154 4.897 4.740 0.005 0.000 0.271 254 N C -0.599 174.936 175.510 0.041 0.000 1.410 254 N CA -0.179 52.902 53.050 0.051 0.000 0.884 254 N CB 1.038 39.560 38.487 0.059 0.000 1.332 254 N HN 0.605 nan 8.380 nan 0.000 0.498 255 C N -0.345 118.973 119.300 0.030 0.000 2.486 255 C HA 0.779 5.242 4.460 0.005 0.000 0.348 255 C C -2.229 172.730 174.990 -0.052 0.000 1.203 255 C CA -1.891 57.126 59.018 -0.002 0.000 1.911 255 C CB 1.890 29.632 27.740 0.004 0.000 2.340 255 C HN 0.125 nan 8.230 nan 0.000 0.511 256 P HA 0.355 nan 4.420 nan 0.000 0.276 256 P C -1.051 176.054 177.300 -0.325 0.000 1.244 256 P CA -0.235 62.742 63.100 -0.204 0.000 0.801 256 P CB 0.653 32.204 31.700 -0.249 0.000 1.006 257 L N 2.912 124.005 121.223 -0.216 0.000 2.264 257 L HA 0.365 4.708 4.340 0.005 0.000 0.289 257 L C -0.399 176.397 176.870 -0.124 0.000 1.044 257 L CA 0.018 54.774 54.840 -0.140 0.000 0.807 257 L CB -0.278 41.762 42.059 -0.032 0.000 1.192 257 L HN 0.426 nan 8.230 nan 0.000 0.425 258 H N 3.939 123.017 119.070 0.013 0.000 2.941 258 H HA 0.410 4.970 4.556 0.007 0.000 0.344 258 H C -2.022 173.299 175.328 -0.011 0.000 1.235 258 H CA -1.843 54.207 56.048 0.003 0.000 1.149 258 H CB 1.372 31.138 29.762 0.007 0.000 1.885 258 H HN 0.330 nan 8.280 nan 0.000 0.558 259 P HA -0.153 nan 4.420 nan 0.000 0.219 259 P C 1.217 178.550 177.300 0.056 0.000 1.150 259 P CA 1.228 64.356 63.100 0.047 0.000 0.814 259 P CB 0.377 32.085 31.700 0.014 0.000 0.787 260 E N 0.282 120.544 120.200 0.103 0.000 2.150 260 E HA -0.136 4.217 4.350 0.005 0.000 0.193 260 E C 1.373 178.031 176.600 0.096 0.000 0.985 260 E CA 1.919 58.376 56.400 0.094 0.000 0.814 260 E CB -1.064 28.704 29.700 0.114 0.000 0.752 260 E HN 0.227 nan 8.360 nan 0.000 0.466 261 T N -2.198 112.417 114.554 0.103 0.000 3.069 261 T HA 0.132 4.485 4.350 0.005 0.000 0.252 261 T C 0.524 175.260 174.700 0.061 0.000 1.053 261 T CA -0.232 61.908 62.100 0.067 0.000 0.964 261 T CB -0.139 68.740 68.868 0.017 0.000 1.005 261 T HN 0.211 nan 8.240 nan 0.000 0.532 262 E N 1.512 121.735 120.200 0.038 0.000 2.376 262 E HA 0.001 4.354 4.350 0.005 0.000 0.266 262 E C -0.362 176.293 176.600 0.092 0.000 1.009 262 E CA -0.300 56.106 56.400 0.010 0.000 0.902 262 E CB 0.053 29.689 29.700 -0.107 0.000 0.972 262 E HN 0.411 nan 8.360 nan 0.000 0.439 263 H N 2.085 121.146 119.070 -0.015 0.000 2.791 263 H HA -0.219 4.340 4.556 0.006 0.000 0.302 263 H C 0.941 176.285 175.328 0.028 0.000 1.198 263 H CA 1.326 57.374 56.048 -0.001 0.000 1.145 263 H CB -2.062 27.688 29.762 -0.020 0.000 1.385 263 H HN 0.739 nan 8.280 nan 0.000 0.409 264 M N -2.671 117.017 119.600 0.146 0.000 2.374 264 M HA 0.024 4.507 4.480 0.005 0.000 0.264 264 M C 0.368 176.743 176.300 0.126 0.000 1.067 264 M CA 1.437 56.818 55.300 0.135 0.000 1.103 264 M CB 0.503 33.188 32.600 0.142 0.000 1.402 264 M HN 0.013 nan 8.290 nan 0.000 0.444 265 I N 3.452 124.063 120.570 0.068 0.000 2.306 265 I HA 0.347 4.520 4.170 0.005 0.000 0.288 265 I C -0.826 175.257 176.117 -0.056 0.000 1.036 265 I CA -0.490 60.800 61.300 -0.017 0.000 1.221 265 I CB -0.234 37.715 38.000 -0.085 0.000 1.385 265 I HN 0.435 nan 8.210 nan 0.000 0.472 266 N N 3.441 122.117 118.700 -0.041 0.000 3.157 266 N HA 0.310 5.052 4.740 0.005 0.000 0.291 266 N C 0.247 175.728 175.510 -0.050 0.000 1.515 266 N CA -0.708 52.308 53.050 -0.057 0.000 0.807 266 N CB 0.784 39.268 38.487 -0.006 0.000 1.672 266 N HN 0.159 nan 8.380 nan 0.000 0.592 267 D N -0.470 119.904 120.400 -0.043 0.000 2.158 267 D HA -0.155 4.488 4.640 0.005 0.000 0.197 267 D C 0.791 177.086 176.300 -0.008 0.000 0.995 267 D CA 1.399 55.378 54.000 -0.034 0.000 0.846 267 D CB 0.162 40.947 40.800 -0.026 0.000 0.941 267 D HN 0.507 nan 8.370 nan 0.000 0.456 268 E N 0.079 120.286 120.200 0.013 0.000 2.028 268 E HA -0.090 4.263 4.350 0.005 0.000 0.190 268 E C 2.402 179.043 176.600 0.068 0.000 0.984 268 E CA 1.266 57.687 56.400 0.035 0.000 0.800 268 E CB -0.793 28.930 29.700 0.037 0.000 0.758 268 E HN 0.417 nan 8.360 nan 0.000 0.448 269 T N -0.438 114.172 114.554 0.093 0.000 2.962 269 T HA -0.012 4.340 4.350 0.005 0.000 0.270 269 T C 2.114 176.947 174.700 0.222 0.000 1.088 269 T CA 0.532 62.741 62.100 0.183 0.000 1.127 269 T CB -0.329 68.685 68.868 0.244 0.000 0.883 269 T HN 0.013 nan 8.240 nan 0.000 0.493 270 L N 0.111 121.378 121.223 0.074 0.000 2.275 270 L HA 0.057 4.399 4.340 0.005 0.000 0.215 270 L C 2.745 179.677 176.870 0.104 0.000 1.119 270 L CA 1.109 55.936 54.840 -0.023 0.000 0.790 270 L CB -0.369 41.578 42.059 -0.187 0.000 0.919 270 L HN 0.246 nan 8.230 nan 0.000 0.443 271 K N -0.024 120.431 120.400 0.093 0.000 2.439 271 K HA -0.048 4.275 4.320 0.005 0.000 0.197 271 K C 1.727 178.393 176.600 0.109 0.000 1.041 271 K CA 0.682 57.014 56.287 0.076 0.000 0.970 271 K CB 0.081 32.607 32.500 0.044 0.000 0.773 271 K HN 0.347 nan 8.250 nan 0.000 0.479 272 L N -0.180 121.148 121.223 0.174 0.000 2.509 272 L HA 0.104 4.447 4.340 0.005 0.000 0.222 272 L C 0.369 177.265 176.870 0.042 0.000 1.123 272 L CA -0.125 54.778 54.840 0.106 0.000 0.856 272 L CB -0.042 42.088 42.059 0.119 0.000 0.985 272 L HN -0.033 nan 8.230 nan 0.000 0.456 273 F N 1.071 121.000 119.950 -0.036 0.000 2.382 273 F HA 0.216 4.745 4.527 0.004 0.000 0.331 273 F C 1.037 176.791 175.800 -0.078 0.000 1.121 273 F CA -0.710 57.248 58.000 -0.070 0.000 1.183 273 F CB 0.542 39.464 39.000 -0.129 0.000 1.207 273 F HN -0.149 nan 8.300 nan 0.000 0.555 274 K N 1.650 122.078 120.400 0.045 0.000 2.258 274 K HA 0.189 4.512 4.320 0.005 0.000 0.264 274 K C 0.071 176.666 176.600 -0.008 0.000 1.007 274 K CA -0.740 55.544 56.287 -0.006 0.000 0.941 274 K CB 0.578 33.048 32.500 -0.050 0.000 0.966 274 K HN 0.557 nan 8.250 nan 0.000 0.480 275 R N 0.481 120.958 120.500 -0.038 0.000 2.502 275 R HA -0.027 4.315 4.340 0.005 0.000 0.292 275 R C 0.604 176.829 176.300 -0.124 0.000 0.998 275 R CA 1.403 57.464 56.100 -0.065 0.000 1.056 275 R CB -0.265 30.003 30.300 -0.053 0.000 0.939 275 R HN 0.955 nan 8.270 nan 0.000 0.411 276 G N 2.095 110.789 108.800 -0.177 0.000 2.136 276 G HA2 -0.294 3.668 3.960 0.005 0.000 0.242 276 G HA3 -0.294 3.668 3.960 0.005 0.000 0.242 276 G C 0.114 174.735 174.900 -0.464 0.000 0.989 276 G CA 0.041 44.949 45.100 -0.320 0.000 0.682 276 G HN 0.925 nan 8.290 nan 0.000 0.522 277 A N -0.769 121.874 122.820 -0.295 0.000 2.346 277 A HA 0.737 5.060 4.320 0.005 0.000 0.252 277 A C -0.199 177.133 177.584 -0.420 0.000 1.089 277 A CA 0.127 52.042 52.037 -0.203 0.000 0.797 277 A CB 0.455 19.522 19.000 0.112 0.000 1.047 277 A HN 0.860 nan 8.150 nan 0.000 0.494 278 Y N -0.877 119.424 120.300 0.002 0.000 2.462 278 Y HA 0.626 5.179 4.550 0.005 0.000 0.346 278 Y C -0.073 175.804 175.900 -0.038 0.000 0.976 278 Y CA -0.455 57.626 58.100 -0.032 0.000 1.044 278 Y CB 1.885 40.320 38.460 -0.041 0.000 1.230 278 Y HN 0.452 nan 8.280 nan 0.000 0.455 279 I N 3.178 123.771 120.570 0.037 0.000 2.498 279 I HA 0.524 4.697 4.170 0.005 0.000 0.290 279 I C -1.189 174.748 176.117 -0.299 0.000 1.032 279 I CA -1.072 60.183 61.300 -0.075 0.000 1.073 279 I CB 1.954 39.907 38.000 -0.078 0.000 1.251 279 I HN 0.247 nan 8.210 nan 0.000 0.426 280 V N 4.867 124.630 119.914 -0.252 0.000 2.448 280 V HA 0.467 4.590 4.120 0.005 0.000 0.295 280 V C -0.612 175.324 176.094 -0.264 0.000 1.025 280 V CA -0.580 61.526 62.300 -0.324 0.000 0.859 280 V CB 1.889 33.604 31.823 -0.180 0.000 0.988 280 V HN 0.743 nan 8.190 nan 0.000 0.431 281 N N 2.460 120.957 118.700 -0.339 0.000 2.581 281 N HA 0.287 5.030 4.740 0.005 0.000 0.279 281 N C 0.104 175.573 175.510 -0.068 0.000 1.124 281 N CA -0.060 52.905 53.050 -0.142 0.000 0.833 281 N CB 1.929 40.370 38.487 -0.078 0.000 1.338 281 N HN 0.673 nan 8.380 nan 0.000 0.533 282 T N 0.068 114.619 114.554 -0.005 0.000 3.215 282 T HA 0.516 4.869 4.350 0.005 0.000 0.271 282 T C 0.930 175.665 174.700 0.059 0.000 1.012 282 T CA 0.215 62.345 62.100 0.050 0.000 0.899 282 T CB 0.472 69.394 68.868 0.090 0.000 1.089 282 T HN 0.327 nan 8.240 nan 0.000 0.552 283 A N 1.969 124.815 122.820 0.043 0.000 2.179 283 A HA 0.668 4.991 4.320 0.005 0.000 0.224 283 A C 0.754 178.357 177.584 0.032 0.000 1.759 283 A CA -0.031 52.030 52.037 0.040 0.000 0.688 283 A CB 0.466 19.486 19.000 0.035 0.000 1.342 283 A HN 0.307 nan 8.150 nan 0.000 0.543 284 R N -1.531 118.999 120.500 0.050 0.000 2.604 284 R HA 0.378 4.721 4.340 0.005 0.000 0.281 284 R C 0.932 177.311 176.300 0.132 0.000 1.020 284 R CA 0.093 56.232 56.100 0.065 0.000 0.899 284 R CB 1.153 31.483 30.300 0.049 0.000 1.205 284 R HN 0.444 nan 8.270 nan 0.000 0.450 285 G N 1.734 110.641 108.800 0.179 0.000 2.469 285 G HA2 -0.281 3.682 3.960 0.005 0.000 0.219 285 G HA3 -0.281 3.682 3.960 0.005 0.000 0.219 285 G C 1.009 176.074 174.900 0.275 0.000 1.150 285 G CA 0.608 45.878 45.100 0.284 0.000 0.763 285 G HN 0.424 nan 8.290 nan 0.000 0.561 286 K N -0.088 120.422 120.400 0.183 0.000 2.555 286 K HA 0.258 4.581 4.320 0.005 0.000 0.193 286 K C 2.133 178.829 176.600 0.159 0.000 1.032 286 K CA -0.217 56.132 56.287 0.103 0.000 1.004 286 K CB -0.148 32.254 32.500 -0.163 0.000 0.804 286 K HN 0.301 nan 8.250 nan 0.000 0.496 287 L N 0.055 121.369 121.223 0.151 0.000 2.201 287 L HA -0.121 4.222 4.340 0.005 0.000 0.212 287 L C 0.569 177.527 176.870 0.147 0.000 1.105 287 L CA 0.327 55.247 54.840 0.133 0.000 0.775 287 L CB 0.029 42.153 42.059 0.109 0.000 0.913 287 L HN 0.184 nan 8.230 nan 0.000 0.440 288 C N -0.233 119.169 119.300 0.169 0.000 2.382 288 C HA 0.262 4.725 4.460 0.005 0.000 0.327 288 C C 0.274 175.226 174.990 -0.063 0.000 1.250 288 C CA -1.486 57.591 59.018 0.098 0.000 1.707 288 C CB 1.254 29.116 27.740 0.204 0.000 2.272 288 C HN 0.193 nan 8.230 nan 0.000 0.506 289 D N 2.107 122.296 120.400 -0.351 0.000 2.346 289 D HA 0.018 4.661 4.640 0.005 0.000 0.260 289 D C 1.370 177.561 176.300 -0.182 0.000 1.252 289 D CA 0.179 53.771 54.000 -0.679 0.000 0.895 289 D CB 0.439 40.871 40.800 -0.613 0.000 1.097 289 D HN 0.619 nan 8.370 nan 0.000 0.489 290 R N 3.566 123.987 120.500 -0.131 0.000 2.133 290 R HA -0.209 4.134 4.340 0.005 0.000 0.245 290 R C 0.685 177.041 176.300 0.094 0.000 1.137 290 R CA 1.953 58.025 56.100 -0.045 0.000 0.947 290 R CB 0.072 30.187 30.300 -0.309 0.000 0.865 290 R HN 0.512 nan 8.270 nan 0.000 0.437 291 D N -0.348 120.036 120.400 -0.027 0.000 2.234 291 D HA -0.045 4.598 4.640 0.005 0.000 0.205 291 D C 1.726 178.012 176.300 -0.025 0.000 0.962 291 D CA 1.105 55.095 54.000 -0.017 0.000 0.855 291 D CB -0.056 40.719 40.800 -0.042 0.000 0.951 291 D HN 0.431 nan 8.370 nan 0.000 0.500 292 A N 0.968 123.753 122.820 -0.058 0.000 1.877 292 A HA -0.125 4.198 4.320 0.005 0.000 0.216 292 A C 2.538 180.056 177.584 -0.110 0.000 1.186 292 A CA 1.073 53.058 52.037 -0.086 0.000 0.620 292 A CB -0.746 18.186 19.000 -0.112 0.000 0.822 292 A HN 0.114 nan 8.150 nan 0.000 0.443 293 V N -0.066 119.776 119.914 -0.119 0.000 2.295 293 V HA -0.253 3.869 4.120 0.005 0.000 0.246 293 V C 3.079 179.053 176.094 -0.199 0.000 1.049 293 V CA 1.992 64.135 62.300 -0.261 0.000 1.024 293 V CB -1.320 30.183 31.823 -0.533 0.000 0.648 293 V HN 0.620 nan 8.190 nan 0.000 0.447 294 A N -0.122 122.672 122.820 -0.043 0.000 1.883 294 A HA -0.257 4.066 4.320 0.005 0.000 0.217 294 A C 2.379 179.942 177.584 -0.035 0.000 1.186 294 A CA 2.027 54.061 52.037 -0.005 0.000 0.624 294 A CB -0.548 18.507 19.000 0.091 0.000 0.822 294 A HN 0.503 nan 8.150 nan 0.000 0.444 295 R N -0.721 119.756 120.500 -0.039 0.000 2.081 295 R HA -0.104 4.239 4.340 0.005 0.000 0.235 295 R C 2.465 178.732 176.300 -0.055 0.000 1.131 295 R CA 1.226 57.302 56.100 -0.040 0.000 0.960 295 R CB -0.460 29.816 30.300 -0.041 0.000 0.856 295 R HN 0.530 nan 8.270 nan 0.000 0.436 296 A N 0.924 123.690 122.820 -0.089 0.000 1.933 296 A HA -0.110 4.213 4.320 0.005 0.000 0.218 296 A C 2.120 179.657 177.584 -0.079 0.000 1.175 296 A CA 1.112 53.086 52.037 -0.106 0.000 0.628 296 A CB -0.365 18.531 19.000 -0.173 0.000 0.814 296 A HN 0.175 nan 8.150 nan 0.000 0.444 297 L N -1.268 119.912 121.223 -0.071 0.000 2.109 297 L HA -0.102 4.241 4.340 0.005 0.000 0.207 297 L C 2.576 179.461 176.870 0.024 0.000 1.086 297 L CA 1.369 56.201 54.840 -0.012 0.000 0.760 297 L CB -0.408 41.640 42.059 -0.019 0.000 0.910 297 L HN 0.459 nan 8.230 nan 0.000 0.437 298 E N -0.024 120.175 120.200 -0.001 0.000 2.110 298 E HA -0.205 4.148 4.350 0.005 0.000 0.193 298 E C 2.186 178.796 176.600 0.016 0.000 0.988 298 E CA 1.503 57.907 56.400 0.006 0.000 0.804 298 E CB 0.137 29.833 29.700 -0.006 0.000 0.745 298 E HN 0.480 nan 8.360 nan 0.000 0.458 299 S N -1.674 114.028 115.700 0.004 0.000 2.501 299 S HA 0.134 4.607 4.470 0.005 0.000 0.220 299 S C 1.542 176.150 174.600 0.013 0.000 0.997 299 S CA 0.616 58.819 58.200 0.004 0.000 0.919 299 S CB 0.756 63.949 63.200 -0.012 0.000 0.778 299 S HN 0.389 nan 8.310 nan 0.000 0.523 300 G N 1.826 110.638 108.800 0.020 0.000 2.175 300 G HA2 -0.345 3.618 3.960 0.005 0.000 0.244 300 G HA3 -0.345 3.618 3.960 0.005 0.000 0.244 300 G C 0.840 175.723 174.900 -0.028 0.000 0.982 300 G CA 0.516 45.628 45.100 0.021 0.000 0.641 300 G HN 0.640 nan 8.290 nan 0.000 0.527 301 R N 0.153 120.625 120.500 -0.048 0.000 2.105 301 R HA 0.209 4.552 4.340 0.005 0.000 0.239 301 R C 1.073 177.304 176.300 -0.115 0.000 1.135 301 R CA 1.524 57.582 56.100 -0.070 0.000 0.967 301 R CB -0.246 30.006 30.300 -0.080 0.000 0.861 301 R HN 0.471 nan 8.270 nan 0.000 0.442 302 L N -0.440 120.703 121.223 -0.133 0.000 2.334 302 L HA 0.522 4.865 4.340 0.005 0.000 0.273 302 L C 0.489 177.260 176.870 -0.166 0.000 1.013 302 L CA -0.391 54.334 54.840 -0.192 0.000 0.816 302 L CB 2.069 44.007 42.059 -0.202 0.000 1.278 302 L HN 0.118 nan 8.230 nan 0.000 0.431 303 A N 1.735 124.349 122.820 -0.344 0.000 2.267 303 A HA 0.625 4.948 4.320 0.005 0.000 0.213 303 A C 0.668 178.213 177.584 -0.065 0.000 1.192 303 A CA 0.506 52.360 52.037 -0.306 0.000 0.851 303 A CB 0.141 18.715 19.000 -0.709 0.000 0.881 303 A HN 0.819 nan 8.150 nan 0.000 0.494 304 G N -1.895 106.889 108.800 -0.027 0.000 2.442 304 G HA2 0.432 4.394 3.960 0.005 0.000 0.296 304 G HA3 0.432 4.394 3.960 0.005 0.000 0.296 304 G C -1.910 173.080 174.900 0.150 0.000 1.564 304 G CA -0.429 44.800 45.100 0.216 0.000 0.828 304 G HN 0.511 nan 8.290 nan 0.000 0.571 305 Y N 0.518 120.794 120.300 -0.039 0.000 2.433 305 Y HA 0.765 5.318 4.550 0.004 0.000 0.337 305 Y C -0.477 175.309 175.900 -0.191 0.000 1.026 305 Y CA -0.138 57.849 58.100 -0.189 0.000 1.037 305 Y CB 2.015 40.245 38.460 -0.383 0.000 1.245 305 Y HN 1.311 nan 8.280 nan 0.000 0.443 306 A N 3.237 125.612 122.820 -0.743 0.000 2.572 306 A HA 0.984 5.307 4.320 0.005 0.000 0.295 306 A C -0.742 176.448 177.584 -0.656 0.000 1.072 306 A CA -0.199 51.545 52.037 -0.488 0.000 0.691 306 A CB 1.593 20.456 19.000 -0.229 0.000 1.291 306 A HN 1.648 nan 8.150 nan 0.000 0.404 307 G N -0.300 108.291 108.800 -0.348 0.000 2.342 307 G HA2 0.496 4.459 3.960 0.005 0.000 0.297 307 G HA3 0.496 4.459 3.960 0.005 0.000 0.297 307 G C -1.178 173.697 174.900 -0.042 0.000 1.313 307 G CA 0.354 45.337 45.100 -0.195 0.000 0.830 307 G HN 1.080 nan 8.290 nan 0.000 0.506 308 D N -1.548 118.891 120.400 0.065 0.000 2.513 308 D HA 0.214 4.857 4.640 0.005 0.000 0.222 308 D C 0.640 177.088 176.300 0.248 0.000 1.210 308 D CA 0.369 54.506 54.000 0.227 0.000 0.825 308 D CB 0.475 41.453 40.800 0.296 0.000 1.037 308 D HN 0.960 nan 8.370 nan 0.000 0.506 309 V N -2.475 117.469 119.914 0.049 0.000 2.604 309 V HA 0.893 5.016 4.120 0.005 0.000 0.305 309 V C -1.385 174.790 176.094 0.135 0.000 1.043 309 V CA -0.761 61.592 62.300 0.089 0.000 0.888 309 V CB 1.341 33.154 31.823 -0.016 0.000 0.995 309 V HN 0.026 nan 8.190 nan 0.000 0.429 310 W N 3.165 124.507 121.300 0.070 0.000 3.032 310 W HA 0.817 5.480 4.660 0.004 0.000 0.341 310 W C -1.200 175.328 176.519 0.015 0.000 1.202 310 W CA -1.029 56.309 57.345 -0.011 0.000 1.132 310 W CB 1.827 31.173 29.460 -0.189 0.000 1.465 310 W HN 0.684 nan 8.180 nan 0.000 0.576 311 F N 3.813 123.811 119.950 0.081 0.000 2.585 311 F HA 0.603 5.133 4.527 0.005 0.000 0.319 311 F C -2.434 173.422 175.800 0.092 0.000 1.165 311 F CA -2.491 55.545 58.000 0.061 0.000 0.949 311 F CB 1.187 40.208 39.000 0.034 0.000 1.218 311 F HN -0.001 nan 8.300 nan 0.000 0.453 312 P HA 0.242 nan 4.420 nan 0.000 0.277 312 P C -1.788 175.310 177.300 -0.336 0.000 1.271 312 P CA -0.398 62.081 63.100 -1.034 0.000 0.795 312 P CB 1.042 32.279 31.700 -0.772 0.000 1.101 313 Q N 0.090 119.761 119.800 -0.214 0.000 2.285 313 Q HA 0.455 4.798 4.340 0.005 0.000 0.269 313 Q C -2.479 173.451 176.000 -0.116 0.000 1.030 313 Q CA -1.857 53.879 55.803 -0.111 0.000 0.788 313 Q CB 1.021 29.774 28.738 0.026 0.000 1.266 313 Q HN 0.256 nan 8.270 nan 0.000 0.438 314 P HA 0.137 nan 4.420 nan 0.000 0.267 314 P C -1.236 175.915 177.300 -0.248 0.000 1.200 314 P CA -0.155 62.855 63.100 -0.151 0.000 0.772 314 P CB 0.596 32.256 31.700 -0.067 0.000 0.855 315 A N 4.357 126.915 122.820 -0.436 0.000 2.440 315 A HA 0.409 4.732 4.320 0.005 0.000 0.251 315 A C -1.989 175.438 177.584 -0.262 0.000 1.089 315 A CA -1.076 50.701 52.037 -0.434 0.000 0.779 315 A CB -1.015 17.372 19.000 -1.022 0.000 1.022 315 A HN 0.429 nan 8.150 nan 0.000 0.492 316 P HA 0.009 nan 4.420 nan 0.000 0.266 316 P C 0.784 178.050 177.300 -0.057 0.000 1.193 316 P CA -0.033 63.024 63.100 -0.071 0.000 0.770 316 P CB 0.540 32.217 31.700 -0.038 0.000 0.836 317 K N 2.571 122.939 120.400 -0.054 0.000 2.152 317 K HA -0.196 4.126 4.320 0.005 0.000 0.206 317 K C 0.867 177.468 176.600 0.002 0.000 1.048 317 K CA 1.871 58.135 56.287 -0.039 0.000 0.933 317 K CB -0.164 32.316 32.500 -0.033 0.000 0.721 317 K HN 0.493 nan 8.250 nan 0.000 0.447 318 D N -0.808 119.601 120.400 0.015 0.000 2.368 318 D HA -0.093 4.550 4.640 0.005 0.000 0.218 318 D C -0.048 176.292 176.300 0.068 0.000 1.112 318 D CA -0.347 53.672 54.000 0.031 0.000 0.834 318 D CB -0.571 40.228 40.800 -0.001 0.000 0.953 318 D HN 0.205 nan 8.370 nan 0.000 0.505 319 H N 2.769 121.838 119.070 -0.002 0.000 3.125 319 H HA -0.005 4.554 4.556 0.004 0.000 0.310 319 H C -1.299 174.103 175.328 0.123 0.000 0.980 319 H CA -0.567 55.500 56.048 0.031 0.000 1.422 319 H CB 1.422 31.213 29.762 0.048 0.000 1.432 319 H HN -0.007 nan 8.280 nan 0.000 0.577 320 P HA -0.147 nan 4.420 nan 0.000 0.222 320 P C 1.137 178.705 177.300 0.447 0.000 1.147 320 P CA 0.907 64.124 63.100 0.195 0.000 0.790 320 P CB -0.034 31.705 31.700 0.066 0.000 0.780 321 W N 1.024 122.587 121.300 0.438 0.000 2.595 321 W HA 0.102 4.765 4.660 0.005 0.000 0.257 321 W C 2.347 179.012 176.519 0.244 0.000 1.267 321 W CA 0.174 57.655 57.345 0.227 0.000 1.300 321 W CB -1.211 28.274 29.460 0.042 0.000 1.120 321 W HN 0.053 nan 8.180 nan 0.000 0.618 322 R N -0.602 120.263 120.500 0.609 0.000 2.115 322 R HA -0.073 4.270 4.340 0.005 0.000 0.230 322 R C 1.794 178.241 176.300 0.244 0.000 1.111 322 R CA 1.930 58.302 56.100 0.453 0.000 0.976 322 R CB -0.555 29.946 30.300 0.335 0.000 0.870 322 R HN 0.173 nan 8.270 nan 0.000 0.445 323 T N -2.694 111.975 114.554 0.191 0.000 3.043 323 T HA 0.217 4.569 4.350 0.005 0.000 0.272 323 T C 0.778 175.505 174.700 0.045 0.000 0.990 323 T CA -0.532 61.622 62.100 0.090 0.000 0.897 323 T CB 0.061 68.969 68.868 0.067 0.000 1.111 323 T HN 0.068 nan 8.240 nan 0.000 0.529 324 M N 1.049 120.696 119.600 0.078 0.000 2.250 324 M HA 0.416 4.899 4.480 0.005 0.000 0.325 324 M C -2.684 173.590 176.300 -0.044 0.000 1.084 324 M CA -1.517 53.798 55.300 0.025 0.000 1.161 324 M CB -0.522 32.107 32.600 0.048 0.000 1.481 324 M HN -0.256 nan 8.290 nan 0.000 0.449 325 P HA 0.010 nan 4.420 nan 0.000 0.266 325 P C -1.198 176.011 177.300 -0.153 0.000 1.195 325 P CA 0.446 63.394 63.100 -0.253 0.000 0.768 325 P CB -0.107 31.456 31.700 -0.229 0.000 0.838 326 Y N -1.091 119.178 120.300 -0.051 0.000 3.389 326 Y HA -0.271 4.282 4.550 0.005 0.000 0.213 326 Y C 0.678 176.586 175.900 0.013 0.000 1.272 326 Y CA 0.595 58.678 58.100 -0.028 0.000 1.444 326 Y CB -2.849 35.587 38.460 -0.040 0.000 1.445 326 Y HN 0.477 nan 8.280 nan 0.000 0.583 327 N N -0.092 118.658 118.700 0.083 0.000 2.492 327 N HA 0.659 5.402 4.740 0.005 0.000 0.289 327 N C 0.722 176.265 175.510 0.056 0.000 1.133 327 N CA -0.214 52.875 53.050 0.065 0.000 0.961 327 N CB 2.064 40.575 38.487 0.040 0.000 1.186 327 N HN 0.238 nan 8.380 nan 0.000 0.493 328 G N 1.114 109.927 108.800 0.021 0.000 4.432 328 G HA2 0.211 4.174 3.960 0.005 0.000 0.294 328 G HA3 0.211 4.174 3.960 0.005 0.000 0.294 328 G C -0.115 174.785 174.900 -0.001 0.000 1.141 328 G CA -0.451 44.652 45.100 0.006 0.000 0.895 328 G HN 0.387 nan 8.290 nan 0.000 0.548 329 M N 1.697 121.315 119.600 0.029 0.000 2.232 329 M HA 0.351 4.834 4.480 0.005 0.000 0.321 329 M C 0.812 177.225 176.300 0.187 0.000 1.101 329 M CA 0.220 55.557 55.300 0.060 0.000 1.181 329 M CB 0.491 33.129 32.600 0.064 0.000 1.432 329 M HN 0.304 nan 8.290 nan 0.000 0.457 330 T N -0.557 114.162 114.554 0.276 0.000 2.901 330 T HA 0.761 5.113 4.350 0.005 0.000 0.293 330 T C -2.848 172.178 174.700 0.544 0.000 1.084 330 T CA -1.866 60.437 62.100 0.339 0.000 1.008 330 T CB 1.893 70.945 68.868 0.306 0.000 1.170 330 T HN 0.270 nan 8.240 nan 0.000 0.509 331 P HA 0.156 nan 4.420 nan 0.000 0.274 331 P C -0.395 177.148 177.300 0.405 0.000 1.260 331 P CA -0.456 62.844 63.100 0.333 0.000 0.793 331 P CB 0.079 31.832 31.700 0.088 0.000 1.048 332 H N 1.898 121.126 119.070 0.263 0.000 3.330 332 H HA 0.122 4.680 4.556 0.004 0.000 0.260 332 H C 0.663 176.108 175.328 0.194 0.000 1.439 332 H CA -0.016 56.200 56.048 0.281 0.000 1.540 332 H CB -0.608 29.344 29.762 0.317 0.000 1.698 332 H HN 0.306 nan 8.280 nan 0.000 0.516 333 I N 0.634 121.237 120.570 0.054 0.000 4.541 333 I HA 0.046 4.219 4.170 0.005 0.000 0.337 333 I C 1.758 177.659 176.117 -0.360 0.000 1.338 333 I CA -0.032 61.110 61.300 -0.263 0.000 1.244 333 I CB 0.232 38.137 38.000 -0.160 0.000 1.417 333 I HN 0.298 nan 8.210 nan 0.000 0.501 334 S N 2.006 117.517 115.700 -0.315 0.000 2.387 334 S HA -0.110 4.363 4.470 0.005 0.000 0.230 334 S C 1.785 176.274 174.600 -0.186 0.000 1.035 334 S CA 1.602 59.522 58.200 -0.467 0.000 1.014 334 S CB -1.182 61.697 63.200 -0.536 0.000 0.836 334 S HN 0.610 nan 8.310 nan 0.000 0.466 335 G N -0.640 108.125 108.800 -0.058 0.000 3.371 335 G HA2 0.313 4.276 3.960 0.005 0.000 0.248 335 G HA3 0.313 4.276 3.960 0.005 0.000 0.248 335 G C 0.545 175.382 174.900 -0.104 0.000 1.161 335 G CA 0.389 45.541 45.100 0.086 0.000 0.796 335 G HN 0.513 nan 8.290 nan 0.000 0.539 336 T N 1.119 115.368 114.554 -0.508 0.000 3.380 336 T HA 0.252 4.605 4.350 0.005 0.000 0.289 336 T C 1.131 175.683 174.700 -0.248 0.000 1.012 336 T CA 0.111 61.938 62.100 -0.456 0.000 0.944 336 T CB -0.509 67.789 68.868 -0.950 0.000 1.172 336 T HN 0.335 nan 8.240 nan 0.000 0.502 337 T N -0.050 114.408 114.554 -0.161 0.000 2.795 337 T HA 0.264 4.616 4.350 0.005 0.000 0.314 337 T C 1.784 176.415 174.700 -0.116 0.000 1.069 337 T CA -0.564 61.477 62.100 -0.099 0.000 1.071 337 T CB 0.518 69.361 68.868 -0.043 0.000 0.988 337 T HN 0.206 nan 8.240 nan 0.000 0.543 338 L N 0.777 121.946 121.223 -0.091 0.000 2.079 338 L HA -0.132 4.211 4.340 0.005 0.000 0.210 338 L C 3.133 179.917 176.870 -0.143 0.000 1.081 338 L CA 1.670 56.436 54.840 -0.122 0.000 0.752 338 L CB -1.330 40.672 42.059 -0.095 0.000 0.896 338 L HN 0.847 nan 8.230 nan 0.000 0.433 339 T N -0.044 114.456 114.554 -0.091 0.000 2.674 339 T HA -0.191 4.162 4.350 0.005 0.000 0.265 339 T C 2.055 176.706 174.700 -0.082 0.000 1.039 339 T CA 1.437 63.498 62.100 -0.066 0.000 1.150 339 T CB -0.318 68.537 68.868 -0.021 0.000 0.864 339 T HN 0.459 nan 8.240 nan 0.000 0.427 340 A N 1.414 124.185 122.820 -0.082 0.000 1.902 340 A HA -0.169 4.154 4.320 0.005 0.000 0.217 340 A C 2.318 179.674 177.584 -0.381 0.000 1.181 340 A CA 1.587 53.589 52.037 -0.059 0.000 0.623 340 A CB -0.734 18.288 19.000 0.037 0.000 0.818 340 A HN 0.568 nan 8.150 nan 0.000 0.443 341 Q N -0.550 118.903 119.800 -0.578 0.000 2.096 341 Q HA -0.174 4.169 4.340 0.005 0.000 0.204 341 Q C 2.429 177.995 176.000 -0.724 0.000 0.982 341 Q CA 1.550 56.729 55.803 -1.040 0.000 0.850 341 Q CB -0.451 27.923 28.738 -0.606 0.000 0.901 341 Q HN 0.693 nan 8.270 nan 0.000 0.422 342 A N 1.272 123.866 122.820 -0.377 0.000 1.908 342 A HA -0.224 4.099 4.320 0.005 0.000 0.218 342 A C 2.017 179.586 177.584 -0.026 0.000 1.181 342 A CA 1.468 53.410 52.037 -0.158 0.000 0.627 342 A CB -0.401 18.625 19.000 0.042 0.000 0.818 342 A HN 0.222 nan 8.150 nan 0.000 0.445 343 R N -1.414 119.068 120.500 -0.031 0.000 2.066 343 R HA -0.126 4.217 4.340 0.005 0.000 0.232 343 R C 2.232 178.613 176.300 0.134 0.000 1.131 343 R CA 1.750 57.905 56.100 0.092 0.000 0.955 343 R CB -0.595 29.807 30.300 0.169 0.000 0.851 343 R HN 0.859 nan 8.270 nan 0.000 0.432 344 Y N -0.778 119.556 120.300 0.056 0.000 2.439 344 Y HA 0.241 4.794 4.550 0.006 0.000 0.292 344 Y C 2.022 177.906 175.900 -0.025 0.000 1.130 344 Y CA 0.020 58.129 58.100 0.015 0.000 1.254 344 Y CB -0.721 37.754 38.460 0.025 0.000 1.000 344 Y HN -0.075 nan 8.280 nan 0.000 0.554 345 A N 1.452 124.290 122.820 0.030 0.000 1.898 345 A HA 0.067 4.390 4.320 0.005 0.000 0.216 345 A C 2.507 180.164 177.584 0.122 0.000 1.181 345 A CA 1.806 53.826 52.037 -0.027 0.000 0.620 345 A CB -1.295 17.437 19.000 -0.446 0.000 0.819 345 A HN 0.607 nan 8.150 nan 0.000 0.442 346 A N -0.476 122.472 122.820 0.215 0.000 1.898 346 A HA 0.177 4.500 4.320 0.005 0.000 0.216 346 A C 2.371 180.022 177.584 0.111 0.000 1.181 346 A CA 1.787 53.958 52.037 0.224 0.000 0.620 346 A CB -1.275 17.851 19.000 0.211 0.000 0.819 346 A HN 0.676 nan 8.150 nan 0.000 0.442 347 G N -1.126 107.727 108.800 0.089 0.000 2.402 347 G HA2 -0.126 3.837 3.960 0.005 0.000 0.216 347 G HA3 -0.126 3.837 3.960 0.005 0.000 0.216 347 G C 1.564 176.408 174.900 -0.094 0.000 1.162 347 G CA 1.602 46.693 45.100 -0.016 0.000 0.777 347 G HN 0.410 nan 8.290 nan 0.000 0.539 348 T N 0.184 114.721 114.554 -0.029 0.000 2.684 348 T HA -0.126 4.227 4.350 0.005 0.000 0.267 348 T C 2.349 177.024 174.700 -0.041 0.000 1.036 348 T CA 1.497 63.570 62.100 -0.045 0.000 1.148 348 T CB -0.111 68.763 68.868 0.009 0.000 0.863 348 T HN 0.343 nan 8.240 nan 0.000 0.436 349 R N 0.911 121.403 120.500 -0.013 0.000 2.073 349 R HA -0.081 4.261 4.340 0.005 0.000 0.234 349 R C 2.482 178.727 176.300 -0.091 0.000 1.134 349 R CA 1.712 57.769 56.100 -0.071 0.000 0.952 349 R CB -0.225 30.033 30.300 -0.070 0.000 0.850 349 R HN 0.467 nan 8.270 nan 0.000 0.433 350 E N 0.473 120.656 120.200 -0.029 0.000 2.097 350 E HA -0.236 4.116 4.350 0.005 0.000 0.196 350 E C 1.940 178.561 176.600 0.035 0.000 1.000 350 E CA 1.802 58.213 56.400 0.019 0.000 0.804 350 E CB -0.130 29.630 29.700 0.100 0.000 0.740 350 E HN 0.485 nan 8.360 nan 0.000 0.454 351 I N 0.799 121.370 120.570 0.003 0.000 2.252 351 I HA -0.286 3.887 4.170 0.005 0.000 0.245 351 I C 2.513 178.605 176.117 -0.041 0.000 1.102 351 I CA 0.701 62.002 61.300 0.003 0.000 1.385 351 I CB -0.197 37.754 38.000 -0.083 0.000 1.064 351 I HN 0.193 nan 8.210 nan 0.000 0.414 352 L N 0.409 121.569 121.223 -0.105 0.000 1.976 352 L HA -0.229 4.114 4.340 0.005 0.000 0.209 352 L C 2.580 179.411 176.870 -0.066 0.000 1.071 352 L CA 1.659 56.373 54.840 -0.210 0.000 0.746 352 L CB -0.678 41.351 42.059 -0.050 0.000 0.890 352 L HN 0.240 nan 8.230 nan 0.000 0.432 353 E N -0.668 119.574 120.200 0.069 0.000 2.097 353 E HA -0.273 4.080 4.350 0.005 0.000 0.196 353 E C 2.290 178.994 176.600 0.174 0.000 1.000 353 E CA 1.751 58.267 56.400 0.194 0.000 0.804 353 E CB -0.325 29.407 29.700 0.054 0.000 0.740 353 E HN 0.546 nan 8.360 nan 0.000 0.454 354 C N 0.409 119.779 119.300 0.117 0.000 2.442 354 C HA -0.156 4.307 4.460 0.005 0.000 0.279 354 C C 2.440 177.515 174.990 0.141 0.000 1.237 354 C CA 0.592 59.684 59.018 0.124 0.000 1.722 354 C CB -1.006 26.810 27.740 0.126 0.000 2.056 354 C HN 0.445 nan 8.230 nan 0.000 0.469 355 F N 0.822 120.726 119.950 -0.076 0.000 2.126 355 F HA -0.142 4.386 4.527 0.002 0.000 0.299 355 F C 1.897 177.687 175.800 -0.017 0.000 1.096 355 F CA 1.748 59.678 58.000 -0.117 0.000 1.255 355 F CB -0.470 38.334 39.000 -0.326 0.000 0.997 355 F HN 0.144 nan 8.300 nan 0.000 0.479 356 F N 0.837 120.881 119.950 0.157 0.000 2.187 356 F HA -0.024 4.506 4.527 0.005 0.000 0.295 356 F C 2.268 178.089 175.800 0.034 0.000 1.091 356 F CA 1.226 59.262 58.000 0.060 0.000 1.308 356 F CB -1.226 37.889 39.000 0.192 0.000 1.030 356 F HN 0.044 nan 8.300 nan 0.000 0.487 357 E N -0.458 119.898 120.200 0.260 0.000 2.502 357 E HA 0.179 4.532 4.350 0.005 0.000 0.194 357 E C 1.563 178.213 176.600 0.083 0.000 1.062 357 E CA 0.477 56.974 56.400 0.162 0.000 0.867 357 E CB -0.323 29.474 29.700 0.162 0.000 0.888 357 E HN 0.433 nan 8.360 nan 0.000 0.510 358 G N 2.267 111.091 108.800 0.040 0.000 2.153 358 G HA2 -0.338 3.625 3.960 0.005 0.000 0.252 358 G HA3 -0.338 3.625 3.960 0.005 0.000 0.252 358 G C 0.103 175.019 174.900 0.026 0.000 0.994 358 G CA 0.176 45.277 45.100 0.001 0.000 0.698 358 G HN 0.202 nan 8.290 nan 0.000 0.521 359 R N 0.313 120.844 120.500 0.053 0.000 2.549 359 R HA 0.566 4.909 4.340 0.005 0.000 0.267 359 R C -2.327 174.012 176.300 0.065 0.000 1.045 359 R CA -1.669 54.465 56.100 0.056 0.000 1.115 359 R CB 0.547 30.885 30.300 0.063 0.000 1.121 359 R HN 0.160 nan 8.270 nan 0.000 0.543 360 P HA 0.191 nan 4.420 nan 0.000 0.278 360 P C -0.535 176.814 177.300 0.082 0.000 1.238 360 P CA -0.169 62.970 63.100 0.065 0.000 0.794 360 P CB 0.594 32.321 31.700 0.045 0.000 0.955 361 I N 2.369 122.999 120.570 0.100 0.000 2.396 361 I HA 0.252 4.425 4.170 0.005 0.000 0.292 361 I C 1.283 177.450 176.117 0.083 0.000 0.999 361 I CA -0.866 60.516 61.300 0.137 0.000 1.310 361 I CB 0.634 38.736 38.000 0.170 0.000 1.404 361 I HN 0.195 nan 8.210 nan 0.000 0.496 362 R N 3.794 124.314 120.500 0.033 0.000 2.587 362 R HA -0.117 4.226 4.340 0.005 0.000 0.268 362 R C 0.275 176.520 176.300 -0.092 0.000 0.978 362 R CA 0.016 56.032 56.100 -0.141 0.000 1.097 362 R CB 0.227 30.192 30.300 -0.558 0.000 0.917 362 R HN 0.577 nan 8.270 nan 0.000 0.414 363 D N 2.129 122.486 120.400 -0.071 0.000 2.178 363 D HA -0.176 4.467 4.640 0.005 0.000 0.201 363 D C 1.770 178.059 176.300 -0.018 0.000 0.980 363 D CA 1.432 55.418 54.000 -0.023 0.000 0.842 363 D CB 0.082 40.874 40.800 -0.014 0.000 0.948 363 D HN 0.622 nan 8.370 nan 0.000 0.472 364 E N 0.016 120.161 120.200 -0.092 0.000 2.150 364 E HA -0.211 4.142 4.350 0.005 0.000 0.193 364 E C 1.317 177.969 176.600 0.087 0.000 0.985 364 E CA 0.879 57.253 56.400 -0.044 0.000 0.814 364 E CB -0.579 29.072 29.700 -0.081 0.000 0.752 364 E HN 0.370 nan 8.360 nan 0.000 0.466 365 Y N 1.173 121.500 120.300 0.045 0.000 2.475 365 Y HA 0.227 4.779 4.550 0.003 0.000 0.289 365 Y C 1.368 177.279 175.900 0.018 0.000 1.121 365 Y CA -0.329 57.791 58.100 0.033 0.000 1.257 365 Y CB -0.349 38.133 38.460 0.037 0.000 1.026 365 Y HN -0.095 nan 8.280 nan 0.000 0.555 366 L N 0.541 121.867 121.223 0.171 0.000 2.410 366 L HA 0.079 4.421 4.340 0.005 0.000 0.273 366 L C 0.904 177.815 176.870 0.067 0.000 1.152 366 L CA 0.209 55.109 54.840 0.100 0.000 0.855 366 L CB 0.834 42.940 42.059 0.078 0.000 1.129 366 L HN 0.048 nan 8.230 nan 0.000 0.463 367 I N 2.148 122.745 120.570 0.045 0.000 3.366 367 I HA 0.118 4.291 4.170 0.005 0.000 0.267 367 I C -0.062 176.069 176.117 0.022 0.000 1.149 367 I CA 0.366 61.684 61.300 0.029 0.000 1.436 367 I CB 0.697 38.706 38.000 0.013 0.000 1.379 367 I HN 0.230 nan 8.210 nan 0.000 0.460 368 V N 1.813 121.737 119.914 0.018 0.000 2.531 368 V HA 0.407 4.530 4.120 0.005 0.000 0.301 368 V C -0.876 175.233 176.094 0.025 0.000 1.034 368 V CA -0.415 61.895 62.300 0.016 0.000 0.865 368 V CB 1.743 33.570 31.823 0.007 0.000 0.995 368 V HN 0.257 nan 8.190 nan 0.000 0.424 369 Q N 3.032 122.850 119.800 0.030 0.000 2.263 369 Q HA 0.530 4.872 4.340 0.005 0.000 0.266 369 Q C 0.359 176.381 176.000 0.037 0.000 1.002 369 Q CA -0.000 55.827 55.803 0.040 0.000 0.790 369 Q CB 1.861 30.628 28.738 0.048 0.000 1.272 369 Q HN 1.206 nan 8.270 nan 0.000 0.435 370 G N 2.531 111.356 108.800 0.042 0.000 2.372 370 G HA2 -0.156 3.807 3.960 0.005 0.000 0.290 370 G HA3 -0.156 3.807 3.960 0.005 0.000 0.290 370 G C 0.777 175.694 174.900 0.029 0.000 0.965 370 G CA 0.741 45.863 45.100 0.038 0.000 1.263 370 G HN 1.633 nan 8.290 nan 0.000 0.498 371 G N -1.989 106.827 108.800 0.026 0.000 2.179 371 G HA2 0.319 4.282 3.960 0.005 0.000 0.260 371 G HA3 0.319 4.282 3.960 0.005 0.000 0.260 371 G C 0.580 175.491 174.900 0.018 0.000 0.977 371 G CA 1.122 46.235 45.100 0.021 0.000 0.641 371 G HN 2.699 nan 8.290 nan 0.000 0.533 372 A N -0.848 121.984 122.820 0.020 0.000 2.608 372 A HA 0.690 5.013 4.320 0.005 0.000 0.292 372 A C -0.198 177.398 177.584 0.019 0.000 1.066 372 A CA -0.537 51.510 52.037 0.018 0.000 0.676 372 A CB 0.661 19.671 19.000 0.017 0.000 1.277 372 A HN 0.908 nan 8.150 nan 0.000 0.413 373 L N 1.184 122.417 121.223 0.017 0.000 2.584 373 L HA 0.335 4.678 4.340 0.005 0.000 0.272 373 L C 0.766 177.649 176.870 0.022 0.000 1.195 373 L CA 0.535 55.386 54.840 0.019 0.000 0.920 373 L CB 0.284 42.354 42.059 0.017 0.000 1.173 373 L HN 0.964 nan 8.230 nan 0.000 0.489 374 A N 0.000 122.835 122.820 0.026 0.000 2.254 374 A HA 0.000 4.323 4.320 0.005 0.000 0.244 374 A CA 0.000 52.054 52.037 0.029 0.000 0.836 374 A CB 0.000 19.019 19.000 0.032 0.000 0.831 374 A HN 0.000 nan 8.150 nan 0.000 0.486