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_A 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 0.000 177.708 177.584 0.207 0.000 1.274 1 A CA 0.000 52.203 52.037 0.276 0.000 0.836 1 A CB 0.000 19.210 19.000 0.351 0.000 0.831 2 K N 1.158 121.655 120.400 0.161 0.000 2.265 2 K HA 0.652 4.972 4.320 -0.000 0.000 0.267 2 K C -1.425 175.248 176.600 0.122 0.000 0.994 2 K CA -0.413 55.945 56.287 0.118 0.000 0.860 2 K CB 1.410 33.959 32.500 0.081 0.000 1.099 2 K HN 0.525 nan 8.250 nan 0.000 0.448 3 V N 5.787 125.772 119.914 0.117 0.000 2.370 3 V HA 0.286 4.406 4.120 -0.000 0.000 0.283 3 V C -0.680 175.469 176.094 0.091 0.000 1.023 3 V CA -0.981 61.385 62.300 0.110 0.000 0.857 3 V CB 1.143 33.048 31.823 0.137 0.000 0.985 3 V HN 0.627 nan 8.190 nan 0.000 0.443 4 L N 6.455 127.731 121.223 0.090 0.000 2.276 4 L HA 0.635 4.975 4.340 -0.000 0.000 0.286 4 L C -0.526 176.422 176.870 0.129 0.000 1.024 4 L CA 0.023 54.933 54.840 0.116 0.000 0.826 4 L CB 0.974 43.107 42.059 0.124 0.000 1.211 4 L HN 0.799 nan 8.230 nan 0.000 0.422 5 C N 6.054 125.419 119.300 0.108 0.000 2.322 5 C HA 0.715 5.174 4.460 -0.000 0.000 0.324 5 C C -0.437 174.591 174.990 0.064 0.000 1.249 5 C CA -0.565 58.495 59.018 0.071 0.000 1.453 5 C CB 0.535 28.306 27.740 0.052 0.000 2.145 5 C HN 0.639 nan 8.230 nan 0.000 0.466 6 V N 8.197 128.133 119.914 0.036 0.000 2.383 6 V HA 0.490 4.610 4.120 -0.000 0.000 0.275 6 V C 0.097 176.213 176.094 0.037 0.000 1.036 6 V CA -0.004 62.313 62.300 0.028 0.000 0.889 6 V CB 1.030 32.788 31.823 -0.108 0.000 0.985 6 V HN 0.788 nan 8.190 nan 0.000 0.459 7 L N 4.470 125.724 121.223 0.051 0.000 2.309 7 L HA 0.637 4.977 4.340 -0.000 0.000 0.261 7 L C -0.619 176.180 176.870 -0.119 0.000 1.021 7 L CA -1.102 53.689 54.840 -0.081 0.000 0.823 7 L CB 2.162 44.109 42.059 -0.187 0.000 1.366 7 L HN 0.685 nan 8.230 nan 0.000 0.423 8 Y N -1.792 118.392 120.300 -0.194 0.000 2.295 8 Y HA 0.372 4.921 4.550 -0.000 0.000 0.331 8 Y C 0.052 175.686 175.900 -0.444 0.000 1.311 8 Y CA -1.408 56.280 58.100 -0.687 0.000 1.430 8 Y CB -0.153 37.957 38.460 -0.583 0.000 1.339 8 Y HN 0.365 nan 8.280 nan 0.000 0.552 9 D N 1.214 121.441 120.400 -0.288 0.000 2.400 9 D HA -0.013 4.627 4.640 -0.000 0.000 0.238 9 D C -0.394 175.908 176.300 0.003 0.000 1.157 9 D CA 0.191 54.107 54.000 -0.139 0.000 0.889 9 D CB 0.520 41.210 40.800 -0.183 0.000 1.199 9 D HN 0.558 nan 8.370 nan 0.000 0.436 10 D N 0.771 121.185 120.400 0.023 0.000 2.362 10 D HA 0.134 4.774 4.640 -0.000 0.000 0.238 10 D C -2.005 174.317 176.300 0.037 0.000 1.212 10 D CA -0.749 53.306 54.000 0.093 0.000 0.902 10 D CB -0.156 40.709 40.800 0.108 0.000 1.180 10 D HN 0.050 nan 8.370 nan 0.000 0.445 11 P HA -0.049 nan 4.420 nan 0.000 0.267 11 P C 1.173 178.464 177.300 -0.016 0.000 1.200 11 P CA -0.257 62.835 63.100 -0.012 0.000 0.772 11 P CB 0.538 32.220 31.700 -0.030 0.000 0.855 12 V N -0.536 119.359 119.914 -0.032 0.000 2.594 12 V HA -0.196 3.924 4.120 -0.000 0.000 0.253 12 V C 0.906 176.988 176.094 -0.019 0.000 1.069 12 V CA 2.128 64.412 62.300 -0.027 0.000 1.082 12 V CB -1.372 30.431 31.823 -0.033 0.000 0.680 12 V HN 0.507 nan 8.190 nan 0.000 0.469 13 D N 0.259 120.645 120.400 -0.023 0.000 2.358 13 D HA 0.445 5.085 4.640 -0.000 0.000 0.224 13 D C 0.995 177.285 176.300 -0.017 0.000 1.123 13 D CA 0.527 54.513 54.000 -0.023 0.000 0.833 13 D CB -0.069 40.712 40.800 -0.033 0.000 0.946 13 D HN 1.054 nan 8.370 nan 0.000 0.505 14 G N -0.004 108.797 108.800 0.002 0.000 2.707 14 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.686 14 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.686 14 G C -1.038 173.894 174.900 0.053 0.000 1.315 14 G CA -0.927 44.194 45.100 0.036 0.000 0.832 14 G HN 0.217 nan 8.290 nan 0.000 0.573 15 Y N 2.261 122.544 120.300 -0.028 0.000 2.526 15 Y HA 0.460 5.010 4.550 -0.000 0.000 0.330 15 Y C -1.186 174.680 175.900 -0.056 0.000 1.156 15 Y CA -0.949 57.138 58.100 -0.022 0.000 1.419 15 Y CB 0.535 38.993 38.460 -0.003 0.000 1.250 15 Y HN 0.515 nan 8.280 nan 0.000 0.540 16 P HA 0.064 nan 4.420 nan 0.000 0.268 16 P C -0.570 176.442 177.300 -0.479 0.000 1.204 16 P CA 0.168 62.929 63.100 -0.565 0.000 0.768 16 P CB 0.798 31.977 31.700 -0.868 0.000 0.842 17 K N 0.115 120.323 120.400 -0.320 0.000 2.308 17 K HA 0.098 4.418 4.320 -0.000 0.000 0.197 17 K C 0.749 177.209 176.600 -0.233 0.000 1.049 17 K CA 0.629 56.817 56.287 -0.164 0.000 0.991 17 K CB 0.216 32.671 32.500 -0.075 0.000 0.836 17 K HN 0.597 nan 8.250 nan 0.000 0.500 18 T N -1.673 112.640 114.554 -0.401 0.000 2.906 18 T HA 0.530 4.879 4.350 -0.000 0.000 0.295 18 T C -0.943 173.383 174.700 -0.623 0.000 1.061 18 T CA -0.825 61.069 62.100 -0.343 0.000 1.000 18 T CB 1.227 70.000 68.868 -0.159 0.000 1.103 18 T HN -0.074 nan 8.240 nan 0.000 0.486 19 Y N -0.224 120.047 120.300 -0.048 0.000 2.598 19 Y HA 0.681 5.231 4.550 -0.000 0.000 0.340 19 Y C 1.565 177.445 175.900 -0.033 0.000 1.038 19 Y CA -1.084 56.986 58.100 -0.050 0.000 1.100 19 Y CB 1.554 39.986 38.460 -0.048 0.000 1.281 19 Y HN 0.833 nan 8.280 nan 0.000 0.488 20 A N 1.133 124.030 122.820 0.128 0.000 2.015 20 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 20 A C 0.691 178.311 177.584 0.060 0.000 1.163 20 A CA 1.257 53.333 52.037 0.065 0.000 0.646 20 A CB -0.480 18.549 19.000 0.048 0.000 0.806 20 A HN 0.718 nan 8.150 nan 0.000 0.448 21 R N -2.555 117.989 120.500 0.074 0.000 2.817 21 R HA 0.515 4.854 4.340 -0.000 0.000 0.268 21 R C -1.047 175.281 176.300 0.047 0.000 1.027 21 R CA -0.514 55.613 56.100 0.045 0.000 0.928 21 R CB 0.576 30.892 30.300 0.026 0.000 1.228 21 R HN -0.102 nan 8.270 nan 0.000 0.469 22 D N -0.117 120.300 120.400 0.028 0.000 2.240 22 D HA 0.003 4.643 4.640 -0.000 0.000 0.206 22 D C -0.206 176.095 176.300 0.003 0.000 0.963 22 D CA 1.456 55.469 54.000 0.022 0.000 0.863 22 D CB 0.144 40.955 40.800 0.018 0.000 0.973 22 D HN 0.627 nan 8.370 nan 0.000 0.501 23 D N -1.021 119.376 120.400 -0.005 0.000 2.752 23 D HA 0.364 5.003 4.640 -0.000 0.000 0.313 23 D C -0.757 175.531 176.300 -0.019 0.000 1.225 23 D CA -0.712 53.279 54.000 -0.015 0.000 0.976 23 D CB 1.041 41.835 40.800 -0.011 0.000 1.443 23 D HN -0.143 nan 8.370 nan 0.000 0.515 24 L N -0.556 120.655 121.223 -0.021 0.000 2.333 24 L HA 0.590 4.929 4.340 -0.000 0.000 0.269 24 L C -2.164 174.694 176.870 -0.019 0.000 1.010 24 L CA -1.939 52.889 54.840 -0.021 0.000 0.818 24 L CB 1.681 43.726 42.059 -0.022 0.000 1.306 24 L HN 0.288 nan 8.230 nan 0.000 0.430 25 P HA 0.081 nan 4.420 nan 0.000 0.269 25 P C -1.033 176.248 177.300 -0.032 0.000 1.215 25 P CA -0.396 62.690 63.100 -0.023 0.000 0.780 25 P CB 0.509 32.197 31.700 -0.021 0.000 0.898 26 K N 2.587 122.965 120.400 -0.037 0.000 2.276 26 K HA 0.419 4.739 4.320 -0.000 0.000 0.285 26 K C -0.848 175.711 176.600 -0.070 0.000 1.062 26 K CA -0.284 55.974 56.287 -0.048 0.000 0.918 26 K CB 0.018 32.495 32.500 -0.040 0.000 1.055 26 K HN 0.389 nan 8.250 nan 0.000 0.477 27 I N 4.073 124.586 120.570 -0.095 0.000 2.545 27 I HA 0.162 4.332 4.170 -0.000 0.000 0.292 27 I C -0.298 175.714 176.117 -0.174 0.000 1.040 27 I CA -0.614 60.594 61.300 -0.153 0.000 1.068 27 I CB 2.239 40.134 38.000 -0.176 0.000 1.251 27 I HN 0.751 nan 8.210 nan 0.000 0.424 28 D N 1.649 121.932 120.400 -0.195 0.000 2.379 28 D HA 0.066 4.706 4.640 -0.000 0.000 0.218 28 D C -0.044 176.195 176.300 -0.101 0.000 1.006 28 D CA 0.299 54.237 54.000 -0.103 0.000 0.893 28 D CB 0.235 41.056 40.800 0.035 0.000 1.019 28 D HN 0.684 nan 8.370 nan 0.000 0.503 29 H N -2.579 116.357 119.070 -0.224 0.000 2.977 29 H HA 0.519 5.075 4.556 -0.000 0.000 0.350 29 H C -1.538 173.578 175.328 -0.354 0.000 1.238 29 H CA -1.280 54.594 56.048 -0.290 0.000 1.124 29 H CB 0.408 30.088 29.762 -0.138 0.000 1.866 29 H HN -0.239 nan 8.280 nan 0.000 0.550 30 Y N -0.060 120.163 120.300 -0.128 0.000 2.354 30 Y HA 0.352 4.902 4.550 -0.000 0.000 0.322 30 Y C -2.102 173.686 175.900 -0.185 0.000 1.253 30 Y CA -2.787 55.066 58.100 -0.411 0.000 1.272 30 Y CB 0.452 38.336 38.460 -0.959 0.000 1.255 30 Y HN 0.552 nan 8.280 nan 0.000 0.500 31 P HA 0.121 nan 4.420 nan 0.000 0.263 31 P C 0.598 177.995 177.300 0.162 0.000 1.195 31 P CA 1.648 64.807 63.100 0.098 0.000 0.762 31 P CB 0.382 32.160 31.700 0.130 0.000 0.799 32 G N 2.564 111.464 108.800 0.168 0.000 2.232 32 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.226 32 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.226 32 G C 0.814 175.773 174.900 0.098 0.000 0.996 32 G CA 0.198 45.385 45.100 0.145 0.000 0.626 32 G HN 1.000 nan 8.290 nan 0.000 0.509 33 G N -0.661 108.196 108.800 0.095 0.000 2.278 33 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.210 33 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.210 33 G C 0.333 175.256 174.900 0.038 0.000 1.000 33 G CA 1.101 46.175 45.100 -0.045 0.000 0.635 33 G HN 1.501 nan 8.290 nan 0.000 0.495 34 Q N 2.355 122.248 119.800 0.154 0.000 2.283 34 Q HA 0.388 4.728 4.340 -0.000 0.000 0.301 34 Q C 0.955 177.071 176.000 0.194 0.000 1.063 34 Q CA 0.944 56.871 55.803 0.207 0.000 0.952 34 Q CB 0.262 29.201 28.738 0.334 0.000 1.166 34 Q HN 0.590 nan 8.270 nan 0.000 0.381 35 T N 1.323 115.950 114.554 0.123 0.000 2.882 35 T HA 0.349 4.699 4.350 -0.000 0.000 0.287 35 T C 0.302 175.039 174.700 0.061 0.000 1.014 35 T CA -0.986 61.147 62.100 0.054 0.000 1.049 35 T CB 0.739 69.629 68.868 0.036 0.000 1.001 35 T HN 0.434 nan 8.240 nan 0.000 0.525 36 L N 2.171 123.327 121.223 -0.112 0.000 2.474 36 L HA 0.340 4.680 4.340 -0.000 0.000 0.259 36 L C -1.920 175.023 176.870 0.122 0.000 1.232 36 L CA -1.652 53.138 54.840 -0.083 0.000 0.821 36 L CB -0.768 41.175 42.059 -0.193 0.000 1.108 36 L HN 0.569 nan 8.230 nan 0.000 0.495 37 P HA 0.057 nan 4.420 nan 0.000 0.265 37 P C -0.808 176.573 177.300 0.135 0.000 1.187 37 P CA 0.120 63.355 63.100 0.225 0.000 0.766 37 P CB 0.226 32.051 31.700 0.208 0.000 0.820 38 T N 0.020 114.659 114.554 0.141 0.000 3.466 38 T HA 0.362 4.712 4.350 -0.000 0.000 0.297 38 T C -2.376 172.365 174.700 0.067 0.000 1.640 38 T CA -2.025 60.123 62.100 0.079 0.000 1.631 38 T CB -0.211 68.695 68.868 0.064 0.000 0.928 38 T HN 0.185 nan 8.240 nan 0.000 0.688 39 P HA 0.320 nan 4.420 nan 0.000 0.272 39 P C 0.502 177.799 177.300 -0.006 0.000 1.240 39 P CA -0.465 62.643 63.100 0.014 0.000 0.791 39 P CB 1.515 33.205 31.700 -0.015 0.000 0.978 40 K N -0.084 120.305 120.400 -0.018 0.000 2.217 40 K HA 0.191 4.511 4.320 -0.000 0.000 0.202 40 K C 0.845 177.428 176.600 -0.028 0.000 1.051 40 K CA 1.059 57.341 56.287 -0.009 0.000 0.952 40 K CB 0.018 32.525 32.500 0.011 0.000 0.736 40 K HN 0.620 nan 8.250 nan 0.000 0.453 41 A N 0.484 123.268 122.820 -0.059 0.000 2.586 41 A HA 0.599 4.919 4.320 -0.000 0.000 0.290 41 A C -1.644 175.869 177.584 -0.119 0.000 1.086 41 A CA -0.995 50.998 52.037 -0.075 0.000 0.665 41 A CB 0.869 19.843 19.000 -0.044 0.000 1.279 41 A HN 0.189 nan 8.150 nan 0.000 0.423 42 I N -2.290 118.176 120.570 -0.174 0.000 2.730 42 I HA 0.699 4.869 4.170 -0.000 0.000 0.298 42 I C -1.354 174.618 176.117 -0.240 0.000 1.089 42 I CA -0.686 60.444 61.300 -0.284 0.000 1.041 42 I CB 2.609 40.218 38.000 -0.652 0.000 1.235 42 I HN 0.347 nan 8.210 nan 0.000 0.423 43 D N 5.456 125.782 120.400 -0.123 0.000 2.772 43 D HA 0.296 4.936 4.640 -0.000 0.000 0.272 43 D C -0.866 175.488 176.300 0.090 0.000 1.314 43 D CA 0.335 54.332 54.000 -0.006 0.000 0.835 43 D CB 0.444 41.298 40.800 0.089 0.000 1.080 43 D HN 0.492 nan 8.370 nan 0.000 0.482 44 F N -1.837 118.117 119.950 0.008 0.000 2.664 44 F HA 0.597 5.124 4.527 -0.000 0.000 0.317 44 F C -0.654 175.135 175.800 -0.017 0.000 1.108 44 F CA -1.071 56.929 58.000 0.000 0.000 0.957 44 F CB 0.958 39.954 39.000 -0.008 0.000 1.365 44 F HN -0.402 nan 8.300 nan 0.000 0.475 45 T N 2.549 117.255 114.554 0.252 0.000 2.758 45 T HA 0.442 4.792 4.350 -0.000 0.000 0.285 45 T C -2.828 172.018 174.700 0.243 0.000 0.981 45 T CA -1.344 60.821 62.100 0.109 0.000 0.965 45 T CB 1.190 70.089 68.868 0.051 0.000 0.927 45 T HN 0.316 nan 8.240 nan 0.000 0.448 46 P HA 0.220 nan 4.420 nan 0.000 0.261 46 P C 1.038 178.336 177.300 -0.003 0.000 1.183 46 P CA 0.983 64.197 63.100 0.190 0.000 0.761 46 P CB 0.271 32.029 31.700 0.098 0.000 0.785 47 G N 1.765 110.506 108.800 -0.099 0.000 2.211 47 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.201 47 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.201 47 G C 0.085 174.658 174.900 -0.546 0.000 0.997 47 G CA -0.475 44.478 45.100 -0.246 0.000 0.652 47 G HN 0.536 nan 8.290 nan 0.000 0.500 48 Q N -0.342 119.164 119.800 -0.490 0.000 2.312 48 Q HA 0.620 4.960 4.340 -0.000 0.000 0.236 48 Q C -0.014 175.786 176.000 -0.333 0.000 0.965 48 Q CA -0.787 54.629 55.803 -0.645 0.000 0.894 48 Q CB 1.638 30.266 28.738 -0.182 0.000 1.225 48 Q HN 0.303 nan 8.270 nan 0.000 0.478 49 L N 2.572 123.730 121.223 -0.108 0.000 2.407 49 L HA 0.082 4.422 4.340 -0.000 0.000 0.282 49 L C -0.356 176.570 176.870 0.094 0.000 1.110 49 L CA 0.931 55.790 54.840 0.031 0.000 0.863 49 L CB -0.054 42.056 42.059 0.086 0.000 1.207 49 L HN 0.700 nan 8.230 nan 0.000 0.454 50 L N 4.082 125.256 121.223 -0.081 0.000 2.537 50 L HA 0.278 4.618 4.340 -0.000 0.000 0.224 50 L C 1.981 178.763 176.870 -0.148 0.000 1.065 50 L CA 0.638 55.385 54.840 -0.155 0.000 0.860 50 L CB -0.144 41.680 42.059 -0.391 0.000 1.086 50 L HN 0.794 nan 8.230 nan 0.000 0.482 51 G N -0.076 108.621 108.800 -0.172 0.000 2.744 51 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.211 51 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.211 51 G C 0.738 175.116 174.900 -0.870 0.000 1.143 51 G CA 0.530 45.405 45.100 -0.375 0.000 0.788 51 G HN 0.378 nan 8.290 nan 0.000 0.534 52 S N -0.675 114.742 115.700 -0.471 0.000 2.713 52 S HA 0.367 4.837 4.470 -0.000 0.000 0.283 52 S C 1.672 176.166 174.600 -0.176 0.000 1.161 52 S CA -0.024 57.989 58.200 -0.312 0.000 0.999 52 S CB 1.648 64.899 63.200 0.085 0.000 1.039 52 S HN 0.550 nan 8.310 nan 0.000 0.548 53 V N -0.352 119.485 119.914 -0.128 0.000 2.324 53 V HA -0.136 3.984 4.120 -0.000 0.000 0.250 53 V C 1.929 177.945 176.094 -0.130 0.000 1.060 53 V CA 2.297 64.535 62.300 -0.103 0.000 1.042 53 V CB -1.729 30.055 31.823 -0.065 0.000 0.650 53 V HN 0.822 nan 8.190 nan 0.000 0.450 54 S N 0.880 116.461 115.700 -0.198 0.000 2.489 54 S HA 0.163 4.633 4.470 -0.000 0.000 0.228 54 S C 1.908 176.219 174.600 -0.482 0.000 0.995 54 S CA 0.922 58.880 58.200 -0.404 0.000 0.934 54 S CB -0.112 62.669 63.200 -0.698 0.000 0.771 54 S HN 0.861 nan 8.310 nan 0.000 0.522 55 G N 1.023 109.663 108.800 -0.266 0.000 2.403 55 G HA2 -0.070 3.889 3.960 -0.000 0.000 0.216 55 G HA3 -0.070 3.889 3.960 -0.000 0.000 0.216 55 G C 0.311 175.160 174.900 -0.085 0.000 1.154 55 G CA 0.351 45.396 45.100 -0.091 0.000 0.784 55 G HN 0.545 nan 8.290 nan 0.000 0.538 56 E N -0.926 119.221 120.200 -0.089 0.000 2.805 56 E HA -0.236 4.113 4.350 -0.000 0.000 0.266 56 E C 0.671 177.259 176.600 -0.019 0.000 1.092 56 E CA 0.401 56.774 56.400 -0.046 0.000 0.781 56 E CB -1.609 28.076 29.700 -0.025 0.000 1.379 56 E HN 0.496 nan 8.360 nan 0.000 0.433 57 L N -2.874 118.316 121.223 -0.056 0.000 4.179 57 L HA -0.340 4.000 4.340 -0.000 0.000 0.418 57 L C 1.098 177.949 176.870 -0.031 0.000 1.168 57 L CA 0.855 55.654 54.840 -0.068 0.000 0.972 57 L CB -2.145 39.914 42.059 0.000 0.000 2.005 57 L HN 0.602 nan 8.230 nan 0.000 0.935 58 G N -0.591 108.220 108.800 0.019 0.000 2.225 58 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.267 58 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.267 58 G C 0.612 175.636 174.900 0.207 0.000 1.024 58 G CA 0.526 45.726 45.100 0.168 0.000 0.784 58 G HN 0.466 nan 8.290 nan 0.000 0.507 59 L N -1.459 119.861 121.223 0.161 0.000 2.556 59 L HA 0.256 4.596 4.340 -0.000 0.000 0.226 59 L C 2.730 179.730 176.870 0.217 0.000 1.089 59 L CA 0.543 55.515 54.840 0.220 0.000 0.864 59 L CB -0.190 41.987 42.059 0.197 0.000 1.067 59 L HN 0.317 nan 8.230 nan 0.000 0.477 60 R N 1.155 121.739 120.500 0.139 0.000 2.083 60 R HA -0.228 4.112 4.340 -0.000 0.000 0.237 60 R C 2.282 178.642 176.300 0.100 0.000 1.137 60 R CA 1.789 57.951 56.100 0.103 0.000 0.951 60 R CB 0.007 30.344 30.300 0.061 0.000 0.851 60 R HN 0.150 nan 8.270 nan 0.000 0.434 61 K N -0.716 119.754 120.400 0.118 0.000 2.026 61 K HA -0.225 4.094 4.320 -0.000 0.000 0.208 61 K C 2.094 178.767 176.600 0.121 0.000 1.048 61 K CA 1.645 57.992 56.287 0.101 0.000 0.929 61 K CB -0.351 32.210 32.500 0.102 0.000 0.713 61 K HN 0.201 nan 8.250 nan 0.000 0.439 62 Y N 1.552 121.899 120.300 0.078 0.000 2.097 62 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 62 Y C 1.647 177.615 175.900 0.113 0.000 1.152 62 Y CA 1.657 59.814 58.100 0.095 0.000 1.136 62 Y CB -0.440 38.090 38.460 0.118 0.000 0.975 62 Y HN -0.002 nan 8.280 nan 0.000 0.498 63 L N 0.025 121.146 121.223 -0.171 0.000 2.027 63 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 63 L C 2.450 179.250 176.870 -0.117 0.000 1.074 63 L CA 1.874 56.600 54.840 -0.190 0.000 0.745 63 L CB -0.633 41.451 42.059 0.041 0.000 0.898 63 L HN 0.252 nan 8.230 nan 0.000 0.433 64 E N -0.079 120.086 120.200 -0.058 0.000 2.150 64 E HA -0.165 4.184 4.350 -0.000 0.000 0.193 64 E C 2.222 178.760 176.600 -0.103 0.000 0.985 64 E CA 1.359 57.720 56.400 -0.065 0.000 0.814 64 E CB -0.045 29.642 29.700 -0.022 0.000 0.752 64 E HN 0.479 nan 8.360 nan 0.000 0.466 65 S N 0.634 116.277 115.700 -0.095 0.000 2.555 65 S HA -0.011 4.458 4.470 -0.000 0.000 0.230 65 S C 1.279 175.787 174.600 -0.153 0.000 0.978 65 S CA 0.469 58.615 58.200 -0.090 0.000 0.934 65 S CB 0.036 63.218 63.200 -0.029 0.000 0.766 65 S HN 0.124 nan 8.310 nan 0.000 0.533 66 N N 0.795 119.339 118.700 -0.261 0.000 2.214 66 N HA 0.216 4.956 4.740 -0.000 0.000 0.214 66 N C 0.973 176.098 175.510 -0.641 0.000 1.132 66 N CA 0.599 53.421 53.050 -0.379 0.000 0.856 66 N CB 0.819 39.070 38.487 -0.394 0.000 1.020 66 N HN 0.626 nan 8.380 nan 0.000 0.509 67 G N 1.170 109.697 108.800 -0.455 0.000 2.155 67 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 67 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 67 G C -0.018 174.597 174.900 -0.476 0.000 0.983 67 G CA 0.239 45.080 45.100 -0.431 0.000 0.676 67 G HN 0.441 nan 8.290 nan 0.000 0.528 68 H N -0.238 118.706 119.070 -0.211 0.000 2.508 68 H HA 0.623 5.179 4.556 -0.000 0.000 0.344 68 H C 0.023 175.294 175.328 -0.095 0.000 1.192 68 H CA 0.247 56.187 56.048 -0.180 0.000 1.290 68 H CB 1.305 30.899 29.762 -0.279 0.000 1.571 68 H HN 0.095 nan 8.280 nan 0.000 0.555 69 T N 2.195 116.809 114.554 0.100 0.000 2.824 69 T HA 0.320 4.669 4.350 -0.000 0.000 0.280 69 T C -0.391 174.355 174.700 0.077 0.000 0.995 69 T CA -0.597 61.540 62.100 0.062 0.000 1.009 69 T CB 0.762 69.661 68.868 0.051 0.000 0.955 69 T HN 0.177 nan 8.240 nan 0.000 0.452 70 L N 5.137 126.397 121.223 0.062 0.000 2.325 70 L HA 0.699 5.039 4.340 -0.000 0.000 0.281 70 L C -1.189 175.714 176.870 0.055 0.000 1.004 70 L CA -0.529 54.352 54.840 0.069 0.000 0.823 70 L CB 1.386 43.488 42.059 0.072 0.000 1.236 70 L HN 0.405 nan 8.230 nan 0.000 0.415 71 V N 6.091 126.042 119.914 0.061 0.000 2.357 71 V HA 0.535 4.655 4.120 -0.000 0.000 0.284 71 V C -0.394 175.739 176.094 0.065 0.000 1.018 71 V CA -0.600 61.734 62.300 0.057 0.000 0.841 71 V CB 1.721 33.580 31.823 0.060 0.000 0.991 71 V HN 0.531 nan 8.190 nan 0.000 0.437 72 V N 4.379 124.323 119.914 0.050 0.000 2.417 72 V HA 0.749 4.869 4.120 -0.000 0.000 0.291 72 V C 0.060 176.184 176.094 0.050 0.000 1.024 72 V CA -0.096 62.230 62.300 0.042 0.000 0.861 72 V CB 1.904 33.734 31.823 0.012 0.000 0.985 72 V HN 0.946 nan 8.190 nan 0.000 0.436 73 T N 1.876 116.472 114.554 0.071 0.000 2.853 73 T HA 0.398 4.748 4.350 -0.000 0.000 0.311 73 T C 0.509 175.279 174.700 0.118 0.000 1.307 73 T CA 0.290 62.444 62.100 0.090 0.000 1.019 73 T CB 2.031 70.972 68.868 0.122 0.000 1.264 73 T HN 0.767 nan 8.240 nan 0.000 0.497 74 S N 0.914 116.700 115.700 0.143 0.000 2.559 74 S HA 0.235 4.705 4.470 -0.000 0.000 0.226 74 S C 0.171 174.991 174.600 0.367 0.000 1.000 74 S CA -0.151 58.210 58.200 0.269 0.000 0.948 74 S CB 0.107 63.369 63.200 0.103 0.000 0.870 74 S HN 0.643 nan 8.310 nan 0.000 0.497 75 D N 3.125 123.659 120.400 0.223 0.000 2.402 75 D HA 0.228 4.868 4.640 -0.000 0.000 0.235 75 D C 0.752 177.155 176.300 0.172 0.000 1.226 75 D CA -0.023 54.092 54.000 0.192 0.000 0.918 75 D CB 0.564 41.450 40.800 0.144 0.000 1.043 75 D HN 0.614 nan 8.370 nan 0.000 0.506 76 K N 1.288 121.750 120.400 0.104 0.000 2.477 76 K HA 0.204 4.524 4.320 -0.000 0.000 0.208 76 K C -0.545 176.076 176.600 0.035 0.000 1.117 76 K CA -0.480 55.817 56.287 0.016 0.000 1.039 76 K CB 0.709 33.034 32.500 -0.291 0.000 0.937 76 K HN 0.044 nan 8.250 nan 0.000 0.570 77 D N 1.868 122.289 120.400 0.035 0.000 2.193 77 D HA 0.394 5.034 4.640 -0.000 0.000 0.244 77 D C 0.504 176.847 176.300 0.071 0.000 1.064 77 D CA 0.701 54.724 54.000 0.039 0.000 0.845 77 D CB 1.605 42.395 40.800 -0.017 0.000 1.148 77 D HN 0.395 nan 8.370 nan 0.000 0.464 78 G N 3.350 112.197 108.800 0.079 0.000 2.795 78 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.664 78 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.664 78 G C -1.948 173.003 174.900 0.085 0.000 1.381 78 G CA -0.631 44.509 45.100 0.067 0.000 0.853 78 G HN 0.355 nan 8.290 nan 0.000 0.545 79 P HA 0.080 nan 4.420 nan 0.000 0.229 79 P C 0.538 177.860 177.300 0.037 0.000 1.160 79 P CA 1.511 64.636 63.100 0.043 0.000 0.777 79 P CB 0.201 31.917 31.700 0.027 0.000 0.814 80 D N -0.342 120.084 120.400 0.043 0.000 2.369 80 D HA 0.015 4.655 4.640 -0.000 0.000 0.211 80 D C 0.831 177.163 176.300 0.054 0.000 1.077 80 D CA 0.297 54.320 54.000 0.039 0.000 0.842 80 D CB 0.190 41.009 40.800 0.033 0.000 0.947 80 D HN 0.236 nan 8.370 nan 0.000 0.509 81 S N 0.053 115.799 115.700 0.077 0.000 2.573 81 S HA 0.069 4.539 4.470 -0.000 0.000 0.277 81 S C 1.741 176.405 174.600 0.107 0.000 1.346 81 S CA -0.706 57.558 58.200 0.107 0.000 1.034 81 S CB 1.879 65.171 63.200 0.154 0.000 0.879 81 S HN -0.117 nan 8.310 nan 0.000 0.528 82 V N 1.846 121.830 119.914 0.117 0.000 2.332 82 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 82 V C 1.917 178.092 176.094 0.135 0.000 1.055 82 V CA 2.390 64.753 62.300 0.105 0.000 1.038 82 V CB -1.334 30.552 31.823 0.106 0.000 0.651 82 V HN 0.907 nan 8.190 nan 0.000 0.450 83 F N 1.449 121.422 119.950 0.039 0.000 2.095 83 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 83 F C 2.451 178.268 175.800 0.028 0.000 1.104 83 F CA 2.374 60.394 58.000 0.033 0.000 1.232 83 F CB -0.403 38.616 39.000 0.031 0.000 0.987 83 F HN 0.223 nan 8.300 nan 0.000 0.475 84 E N 0.186 120.347 120.200 -0.065 0.000 2.077 84 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 84 E C 2.506 179.010 176.600 -0.160 0.000 0.989 84 E CA 1.526 57.824 56.400 -0.170 0.000 0.800 84 E CB -0.349 29.355 29.700 0.007 0.000 0.746 84 E HN 0.415 nan 8.360 nan 0.000 0.452 85 R N 0.146 120.600 120.500 -0.078 0.000 2.081 85 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 85 R C 1.631 177.886 176.300 -0.075 0.000 1.131 85 R CA 1.625 57.693 56.100 -0.053 0.000 0.960 85 R CB -0.027 30.267 30.300 -0.011 0.000 0.856 85 R HN 0.137 nan 8.270 nan 0.000 0.436 86 E N 0.586 120.731 120.200 -0.093 0.000 2.371 86 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 86 E C 1.801 178.317 176.600 -0.140 0.000 1.012 86 E CA 0.234 56.585 56.400 -0.082 0.000 0.860 86 E CB -0.014 29.669 29.700 -0.029 0.000 0.811 86 E HN 0.245 nan 8.360 nan 0.000 0.502 87 L N 1.363 122.420 121.223 -0.276 0.000 2.141 87 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 87 L C 2.389 179.159 176.870 -0.166 0.000 1.094 87 L CA 1.199 55.840 54.840 -0.331 0.000 0.763 87 L CB -0.717 41.001 42.059 -0.568 0.000 0.908 87 L HN 0.043 nan 8.230 nan 0.000 0.437 88 V N -0.911 118.928 119.914 -0.126 0.000 2.380 88 V HA -0.217 3.903 4.120 -0.000 0.000 0.251 88 V C 1.555 177.625 176.094 -0.041 0.000 1.063 88 V CA 2.217 64.475 62.300 -0.070 0.000 1.055 88 V CB -1.100 30.691 31.823 -0.054 0.000 0.657 88 V HN 0.735 nan 8.190 nan 0.000 0.455 89 D N 0.005 120.387 120.400 -0.031 0.000 2.513 89 D HA 0.375 5.015 4.640 -0.000 0.000 0.222 89 D C 0.626 176.932 176.300 0.010 0.000 1.210 89 D CA 0.364 54.362 54.000 -0.004 0.000 0.825 89 D CB 0.146 40.947 40.800 0.003 0.000 1.037 89 D HN 0.748 nan 8.370 nan 0.000 0.506 90 A N 0.521 123.337 122.820 -0.006 0.000 2.388 90 A HA 0.245 4.564 4.320 -0.000 0.000 0.257 90 A C 0.822 178.430 177.584 0.041 0.000 1.095 90 A CA -0.312 51.737 52.037 0.020 0.000 0.791 90 A CB 0.642 19.641 19.000 -0.002 0.000 1.029 90 A HN 0.035 nan 8.150 nan 0.000 0.489 91 D N 0.492 120.940 120.400 0.080 0.000 2.216 91 D HA 0.077 4.716 4.640 -0.000 0.000 0.208 91 D C 0.024 176.351 176.300 0.045 0.000 0.960 91 D CA 1.364 55.432 54.000 0.113 0.000 0.861 91 D CB 0.353 41.284 40.800 0.218 0.000 0.985 91 D HN 0.264 nan 8.370 nan 0.000 0.493 92 V N 1.231 121.157 119.914 0.019 0.000 2.789 92 V HA 0.347 4.467 4.120 -0.000 0.000 0.311 92 V C -0.279 175.808 176.094 -0.012 0.000 1.073 92 V CA -0.768 61.482 62.300 -0.083 0.000 0.921 92 V CB 2.982 34.723 31.823 -0.136 0.000 1.009 92 V HN -0.248 nan 8.190 nan 0.000 0.426 93 V N 5.465 125.370 119.914 -0.014 0.000 2.588 93 V HA 0.584 4.704 4.120 -0.000 0.000 0.304 93 V C -0.582 175.529 176.094 0.028 0.000 1.042 93 V CA -0.364 61.979 62.300 0.073 0.000 0.877 93 V CB 1.913 33.829 31.823 0.154 0.000 0.996 93 V HN 0.695 nan 8.190 nan 0.000 0.425 94 I N 4.350 124.943 120.570 0.039 0.000 2.465 94 I HA 0.751 4.921 4.170 -0.000 0.000 0.291 94 I C -0.172 175.930 176.117 -0.025 0.000 1.014 94 I CA -0.145 61.152 61.300 -0.005 0.000 1.093 94 I CB 2.252 40.248 38.000 -0.008 0.000 1.267 94 I HN 0.760 nan 8.210 nan 0.000 0.431 95 S N 4.505 120.161 115.700 -0.073 0.000 2.596 95 S HA 0.591 5.061 4.470 -0.000 0.000 0.270 95 S C -1.352 173.105 174.600 -0.239 0.000 1.155 95 S CA -0.980 57.124 58.200 -0.159 0.000 0.827 95 S CB 2.096 65.138 63.200 -0.263 0.000 1.130 95 S HN 0.597 nan 8.310 nan 0.000 0.467 96 Q N 0.496 120.139 119.800 -0.261 0.000 2.257 96 Q HA 0.456 4.796 4.340 -0.000 0.000 0.262 96 Q C -2.099 173.565 176.000 -0.561 0.000 0.997 96 Q CA -2.521 53.068 55.803 -0.357 0.000 0.873 96 Q CB 1.612 30.316 28.738 -0.057 0.000 1.312 96 Q HN 0.416 nan 8.270 nan 0.000 0.450 97 P HA -0.140 nan 4.420 nan 0.000 0.221 97 P C 0.070 176.972 177.300 -0.664 0.000 1.145 97 P CA 1.280 63.915 63.100 -0.776 0.000 0.795 97 P CB 0.163 31.426 31.700 -0.728 0.000 0.775 98 F N -3.439 116.436 119.950 -0.125 0.000 2.558 98 F HA 0.106 4.633 4.527 -0.000 0.000 0.298 98 F C 1.267 177.211 175.800 0.239 0.000 1.119 98 F CA 0.204 58.155 58.000 -0.081 0.000 1.451 98 F CB -0.406 38.532 39.000 -0.102 0.000 1.091 98 F HN 0.030 nan 8.300 nan 0.000 0.563 99 W N 3.691 124.979 121.300 -0.019 0.000 1.409 99 W HA 0.206 4.866 4.660 -0.000 0.000 0.317 99 W C -3.174 173.190 176.519 -0.259 0.000 0.947 99 W CA -1.472 55.850 57.345 -0.039 0.000 1.333 99 W CB 1.156 30.695 29.460 0.133 0.000 1.459 99 W HN -0.246 nan 8.180 nan 0.000 0.409 100 P HA 0.267 nan 4.420 nan 0.000 0.286 100 P C -0.281 176.439 177.300 -0.967 0.000 1.269 100 P CA 0.106 62.695 63.100 -0.852 0.000 0.787 100 P CB 1.613 32.685 31.700 -1.047 0.000 0.920 101 A N 4.746 127.112 122.820 -0.756 0.000 2.415 101 A HA 0.320 4.640 4.320 -0.000 0.000 0.309 101 A C -0.427 176.885 177.584 -0.453 0.000 1.356 101 A CA -0.494 51.037 52.037 -0.843 0.000 0.998 101 A CB -0.785 17.443 19.000 -1.287 0.000 1.145 101 A HN 0.424 nan 8.150 nan 0.000 0.545 102 Y N 1.792 122.023 120.300 -0.115 0.000 2.544 102 Y HA 0.191 4.741 4.550 -0.000 0.000 0.330 102 Y C 0.553 176.524 175.900 0.119 0.000 1.136 102 Y CA 0.280 58.407 58.100 0.044 0.000 1.417 102 Y CB 0.467 38.937 38.460 0.016 0.000 1.229 102 Y HN 0.497 nan 8.280 nan 0.000 0.532 103 L N 5.250 126.606 121.223 0.222 0.000 2.494 103 L HA 0.237 4.577 4.340 -0.000 0.000 0.251 103 L C 0.288 177.224 176.870 0.111 0.000 1.119 103 L CA -0.600 54.337 54.840 0.161 0.000 1.026 103 L CB -0.127 41.982 42.059 0.082 0.000 1.370 103 L HN 0.739 nan 8.230 nan 0.000 0.426 104 T N -1.850 112.782 114.554 0.130 0.000 2.788 104 T HA 0.230 4.580 4.350 -0.000 0.000 0.287 104 T C -1.777 172.954 174.700 0.052 0.000 1.007 104 T CA -1.534 60.613 62.100 0.078 0.000 1.005 104 T CB 1.056 69.964 68.868 0.068 0.000 1.012 104 T HN 0.098 nan 8.240 nan 0.000 0.530 105 P HA -0.105 nan 4.420 nan 0.000 0.215 105 P C 1.292 178.605 177.300 0.020 0.000 1.157 105 P CA 1.154 64.267 63.100 0.021 0.000 0.874 105 P CB 0.008 31.716 31.700 0.013 0.000 0.790 106 E N -0.698 119.515 120.200 0.022 0.000 2.077 106 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 106 E C 2.098 178.710 176.600 0.020 0.000 0.989 106 E CA 1.163 57.574 56.400 0.018 0.000 0.800 106 E CB -0.633 29.078 29.700 0.018 0.000 0.746 106 E HN 0.213 nan 8.360 nan 0.000 0.452 107 R N 0.013 120.536 120.500 0.038 0.000 2.090 107 R HA 0.073 4.413 4.340 -0.000 0.000 0.228 107 R C 2.339 178.648 176.300 0.015 0.000 1.110 107 R CA 0.869 56.988 56.100 0.032 0.000 0.973 107 R CB -0.241 30.114 30.300 0.092 0.000 0.869 107 R HN 0.201 nan 8.270 nan 0.000 0.440 108 I N 0.539 121.125 120.570 0.027 0.000 2.226 108 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 108 I C 2.537 178.658 176.117 0.006 0.000 1.100 108 I CA 1.163 62.473 61.300 0.017 0.000 1.374 108 I CB -0.399 37.612 38.000 0.019 0.000 1.057 108 I HN 0.191 nan 8.210 nan 0.000 0.413 109 A N 1.219 124.043 122.820 0.007 0.000 1.908 109 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 109 A C 2.243 179.825 177.584 -0.003 0.000 1.181 109 A CA 1.685 53.724 52.037 0.003 0.000 0.627 109 A CB -0.426 18.577 19.000 0.004 0.000 0.818 109 A HN 0.394 nan 8.150 nan 0.000 0.445 110 K N -0.143 120.252 120.400 -0.009 0.000 2.366 110 K HA 0.199 4.518 4.320 -0.000 0.000 0.198 110 K C 0.754 177.337 176.600 -0.028 0.000 1.044 110 K CA 0.562 56.837 56.287 -0.019 0.000 0.973 110 K CB -0.144 32.339 32.500 -0.029 0.000 0.767 110 K HN 0.350 nan 8.250 nan 0.000 0.475 111 A N 2.208 125.011 122.820 -0.028 0.000 2.807 111 A HA 0.103 4.422 4.320 -0.000 0.000 0.307 111 A C 0.705 178.283 177.584 -0.010 0.000 1.532 111 A CA -0.324 51.694 52.037 -0.032 0.000 1.215 111 A CB 0.121 19.099 19.000 -0.037 0.000 1.127 111 A HN -0.013 nan 8.150 nan 0.000 0.543 112 K N 1.154 121.550 120.400 -0.007 0.000 2.147 112 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 112 K C 0.438 177.049 176.600 0.019 0.000 1.049 112 K CA 1.158 57.448 56.287 0.006 0.000 0.936 112 K CB 0.062 32.565 32.500 0.004 0.000 0.722 112 K HN 0.625 nan 8.250 nan 0.000 0.446 113 N N 0.591 119.305 118.700 0.023 0.000 2.236 113 N HA -0.002 4.738 4.740 -0.000 0.000 0.196 113 N C -0.031 175.511 175.510 0.054 0.000 1.114 113 N CA -0.198 52.879 53.050 0.045 0.000 0.859 113 N CB 0.118 38.638 38.487 0.054 0.000 0.982 113 N HN 0.025 nan 8.380 nan 0.000 0.493 114 L N 1.547 122.789 121.223 0.032 0.000 2.562 114 L HA -0.003 4.337 4.340 -0.000 0.000 0.271 114 L C 0.971 177.866 176.870 0.043 0.000 1.167 114 L CA 0.865 55.722 54.840 0.027 0.000 0.917 114 L CB 0.370 42.434 42.059 0.009 0.000 1.187 114 L HN -0.028 nan 8.230 nan 0.000 0.482 115 K N 4.222 124.653 120.400 0.051 0.000 2.424 115 K HA 0.282 4.602 4.320 -0.000 0.000 0.198 115 K C -0.817 175.772 176.600 -0.019 0.000 1.190 115 K CA -0.239 56.102 56.287 0.091 0.000 0.935 115 K CB 0.597 33.273 32.500 0.292 0.000 1.087 115 K HN 0.403 nan 8.250 nan 0.000 0.524 116 L N 0.560 121.669 121.223 -0.190 0.000 2.439 116 L HA 0.528 4.868 4.340 -0.000 0.000 0.270 116 L C -1.908 174.834 176.870 -0.213 0.000 0.972 116 L CA -0.698 53.945 54.840 -0.328 0.000 0.836 116 L CB 1.860 43.406 42.059 -0.854 0.000 1.255 116 L HN 0.005 nan 8.230 nan 0.000 0.404 117 A N 6.193 128.928 122.820 -0.141 0.000 2.277 117 A HA 0.649 4.969 4.320 -0.000 0.000 0.318 117 A C -1.268 176.256 177.584 -0.099 0.000 1.339 117 A CA -0.381 51.603 52.037 -0.088 0.000 0.875 117 A CB 0.455 19.418 19.000 -0.061 0.000 1.158 117 A HN 0.767 nan 8.150 nan 0.000 0.514 118 L N 2.656 123.822 121.223 -0.095 0.000 2.307 118 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 118 L C -0.359 176.475 176.870 -0.060 0.000 1.023 118 L CA -0.259 54.523 54.840 -0.097 0.000 0.810 118 L CB 1.939 43.920 42.059 -0.130 0.000 1.231 118 L HN 0.631 nan 8.230 nan 0.000 0.423 119 T N 4.209 118.724 114.554 -0.064 0.000 2.733 119 T HA 0.390 4.740 4.350 -0.000 0.000 0.294 119 T C 0.205 174.805 174.700 -0.166 0.000 0.956 119 T CA -0.360 61.697 62.100 -0.072 0.000 0.987 119 T CB 1.150 70.007 68.868 -0.018 0.000 0.920 119 T HN 0.647 nan 8.240 nan 0.000 0.470 120 A N 3.550 126.229 122.820 -0.235 0.000 2.807 120 A HA 0.724 5.044 4.320 -0.000 0.000 0.307 120 A C 1.040 178.161 177.584 -0.773 0.000 1.532 120 A CA 0.179 52.019 52.037 -0.329 0.000 1.215 120 A CB -0.886 18.005 19.000 -0.181 0.000 1.127 120 A HN 1.214 nan 8.150 nan 0.000 0.543 121 G N 0.464 108.926 108.800 -0.563 0.000 2.291 121 G HA2 0.231 4.191 3.960 -0.000 0.000 0.249 121 G HA3 0.231 4.191 3.960 -0.000 0.000 0.249 121 G C -1.160 173.625 174.900 -0.191 0.000 1.340 121 G CA -0.483 44.344 45.100 -0.456 0.000 1.017 121 G HN 0.696 nan 8.290 nan 0.000 0.470 122 I N 1.041 121.529 120.570 -0.137 0.000 2.647 122 I HA 0.636 4.806 4.170 -0.000 0.000 0.295 122 I C 0.418 176.490 176.117 -0.073 0.000 1.078 122 I CA 0.129 61.387 61.300 -0.071 0.000 1.048 122 I CB 2.124 40.109 38.000 -0.025 0.000 1.239 122 I HN 2.102 nan 8.210 nan 0.000 0.421 123 G N 3.161 111.940 108.800 -0.034 0.000 3.383 123 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.685 123 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.685 123 G C -0.313 174.617 174.900 0.049 0.000 1.104 123 G CA -0.627 44.470 45.100 -0.005 0.000 0.957 123 G HN 0.559 nan 8.290 nan 0.000 0.461 124 S N 1.222 116.940 115.700 0.030 0.000 2.506 124 S HA 0.197 4.667 4.470 -0.000 0.000 0.245 124 S C 1.395 175.951 174.600 -0.074 0.000 1.088 124 S CA 0.241 58.424 58.200 -0.029 0.000 1.099 124 S CB 0.372 63.525 63.200 -0.079 0.000 0.805 124 S HN 0.887 nan 8.310 nan 0.000 0.461 125 D N 1.234 121.673 120.400 0.064 0.000 2.363 125 D HA -0.141 4.499 4.640 -0.000 0.000 0.226 125 D C 0.925 177.303 176.300 0.130 0.000 1.020 125 D CA 0.417 54.458 54.000 0.069 0.000 0.892 125 D CB -0.495 40.341 40.800 0.060 0.000 0.900 125 D HN 0.762 nan 8.370 nan 0.000 0.531 126 H N -1.848 117.251 119.070 0.049 0.000 2.551 126 H HA 0.451 5.007 4.556 -0.000 0.000 0.271 126 H C -0.186 175.205 175.328 0.105 0.000 0.984 126 H CA -0.588 55.535 56.048 0.125 0.000 1.164 126 H CB 0.156 29.812 29.762 -0.177 0.000 1.437 126 H HN -0.098 nan 8.280 nan 0.000 0.550 127 V N 1.155 120.877 119.914 -0.320 0.000 2.495 127 V HA 0.076 4.196 4.120 -0.000 0.000 0.298 127 V C -0.553 175.494 176.094 -0.079 0.000 1.031 127 V CA -1.056 61.105 62.300 -0.232 0.000 0.871 127 V CB 1.731 33.353 31.823 -0.334 0.000 0.988 127 V HN 0.340 nan 8.190 nan 0.000 0.432 128 D N 3.482 123.867 120.400 -0.024 0.000 2.374 128 D HA 0.258 4.898 4.640 -0.000 0.000 0.240 128 D C 1.107 177.399 176.300 -0.013 0.000 1.229 128 D CA -0.052 53.946 54.000 -0.003 0.000 0.895 128 D CB 0.744 41.551 40.800 0.012 0.000 1.046 128 D HN 0.469 nan 8.370 nan 0.000 0.498 129 L N 2.839 124.055 121.223 -0.012 0.000 2.083 129 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 129 L C 2.229 179.098 176.870 -0.002 0.000 1.083 129 L CA 0.859 55.693 54.840 -0.010 0.000 0.752 129 L CB -0.372 41.687 42.059 -0.001 0.000 0.899 129 L HN 0.503 nan 8.230 nan 0.000 0.433 130 Q N 0.223 120.023 119.800 0.001 0.000 2.084 130 Q HA -0.156 4.183 4.340 -0.000 0.000 0.202 130 Q C 2.301 178.302 176.000 0.003 0.000 0.978 130 Q CA 2.157 57.961 55.803 0.002 0.000 0.844 130 Q CB -0.131 28.608 28.738 0.002 0.000 0.898 130 Q HN 0.331 nan 8.270 nan 0.000 0.426 131 S N 0.098 115.800 115.700 0.003 0.000 2.368 131 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 131 S C 1.918 176.520 174.600 0.004 0.000 1.030 131 S CA 1.001 59.204 58.200 0.005 0.000 0.999 131 S CB -0.579 62.626 63.200 0.007 0.000 0.844 131 S HN 0.590 nan 8.310 nan 0.000 0.459 132 A N 1.344 124.164 122.820 -0.000 0.000 1.898 132 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 132 A C 2.075 179.662 177.584 0.005 0.000 1.181 132 A CA 0.987 53.023 52.037 -0.001 0.000 0.620 132 A CB -0.641 18.352 19.000 -0.013 0.000 0.819 132 A HN 0.458 nan 8.150 nan 0.000 0.442 133 I N 0.004 120.577 120.570 0.005 0.000 2.142 133 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 133 I C 1.810 177.933 176.117 0.010 0.000 1.078 133 I CA 1.685 62.990 61.300 0.008 0.000 1.343 133 I CB -0.438 37.567 38.000 0.007 0.000 1.046 133 I HN 0.266 nan 8.210 nan 0.000 0.405 134 D N 0.530 120.935 120.400 0.008 0.000 2.178 134 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 134 D C 1.870 178.177 176.300 0.011 0.000 0.980 134 D CA 1.048 55.053 54.000 0.009 0.000 0.842 134 D CB -0.166 40.638 40.800 0.007 0.000 0.948 134 D HN 0.266 nan 8.370 nan 0.000 0.472 135 R N 0.089 120.596 120.500 0.012 0.000 2.427 135 R HA 0.122 4.462 4.340 -0.000 0.000 0.262 135 R C -0.015 176.297 176.300 0.021 0.000 0.943 135 R CA -0.245 55.864 56.100 0.016 0.000 1.081 135 R CB -0.128 30.181 30.300 0.014 0.000 1.166 135 R HN 0.047 nan 8.270 nan 0.000 0.534 136 N N -0.065 118.648 118.700 0.022 0.000 2.725 136 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 136 N C -0.991 174.540 175.510 0.036 0.000 1.103 136 N CA 0.528 53.595 53.050 0.029 0.000 0.707 136 N CB -0.701 37.806 38.487 0.033 0.000 1.043 136 N HN -0.064 nan 8.380 nan 0.000 0.553 137 V N 0.496 120.425 119.914 0.025 0.000 2.465 137 V HA 0.252 4.372 4.120 -0.000 0.000 0.279 137 V C 1.007 177.108 176.094 0.012 0.000 1.045 137 V CA -0.320 61.992 62.300 0.019 0.000 0.938 137 V CB 1.666 33.492 31.823 0.004 0.000 0.986 137 V HN 0.133 nan 8.190 nan 0.000 0.467 138 T N 4.846 119.408 114.554 0.015 0.000 2.884 138 T HA 0.402 4.752 4.350 -0.000 0.000 0.298 138 T C -0.164 174.516 174.700 -0.033 0.000 0.998 138 T CA -0.076 62.029 62.100 0.008 0.000 1.124 138 T CB 0.971 69.859 68.868 0.033 0.000 0.931 138 T HN 0.417 nan 8.240 nan 0.000 0.531 139 V N 2.727 122.627 119.914 -0.023 0.000 2.444 139 V HA 0.784 4.904 4.120 -0.000 0.000 0.294 139 V C 0.035 176.115 176.094 -0.023 0.000 1.022 139 V CA -0.805 61.470 62.300 -0.042 0.000 0.850 139 V CB 1.256 33.052 31.823 -0.045 0.000 0.992 139 V HN 1.087 nan 8.190 nan 0.000 0.426 140 A N 4.593 127.391 122.820 -0.038 0.000 2.479 140 A HA 1.032 5.351 4.320 -0.000 0.000 0.296 140 A C -0.684 176.875 177.584 -0.041 0.000 1.121 140 A CA -0.639 51.392 52.037 -0.010 0.000 0.743 140 A CB 2.011 21.010 19.000 -0.002 0.000 1.323 140 A HN 0.928 nan 8.150 nan 0.000 0.415 141 E N -0.590 119.594 120.200 -0.026 0.000 2.433 141 E HA 0.563 4.913 4.350 -0.000 0.000 0.278 141 E C -1.595 174.929 176.600 -0.126 0.000 0.976 141 E CA -0.998 55.360 56.400 -0.070 0.000 0.793 141 E CB 1.689 31.369 29.700 -0.033 0.000 1.311 141 E HN 0.252 nan 8.360 nan 0.000 0.460 142 V N 1.952 121.773 119.914 -0.154 0.000 2.096 142 V HA 0.125 4.245 4.120 -0.000 0.000 0.259 142 V C 0.026 176.142 176.094 0.037 0.000 1.420 142 V CA -0.399 61.785 62.300 -0.193 0.000 1.336 142 V CB -0.426 31.318 31.823 -0.132 0.000 1.394 142 V HN 0.685 nan 8.190 nan 0.000 0.494 143 T N 3.019 117.670 114.554 0.161 0.000 2.891 143 T HA -0.007 4.343 4.350 -0.000 0.000 0.296 143 T C 0.686 175.452 174.700 0.110 0.000 1.025 143 T CA 0.868 63.054 62.100 0.143 0.000 1.149 143 T CB -0.173 68.831 68.868 0.226 0.000 1.007 143 T HN 0.726 nan 8.240 nan 0.000 0.528 144 Y N -0.639 119.564 120.300 -0.163 0.000 4.929 144 Y HA -0.361 4.188 4.550 -0.000 0.000 0.253 144 Y C 2.171 177.782 175.900 -0.482 0.000 0.946 144 Y CA 0.716 58.532 58.100 -0.474 0.000 1.905 144 Y CB -2.288 35.513 38.460 -1.099 0.000 1.400 144 Y HN 0.963 nan 8.280 nan 0.000 0.531 145 C N 0.660 119.990 119.300 0.050 0.000 2.411 145 C HA -0.101 4.359 4.460 -0.000 0.000 0.279 145 C C 1.740 176.890 174.990 0.267 0.000 1.288 145 C CA 1.619 60.783 59.018 0.243 0.000 1.764 145 C CB -0.882 27.041 27.740 0.305 0.000 1.974 145 C HN 0.777 nan 8.230 nan 0.000 0.498 146 N N -0.269 118.560 118.700 0.214 0.000 2.240 146 N HA 0.140 4.880 4.740 -0.000 0.000 0.240 146 N C 0.685 176.301 175.510 0.177 0.000 1.277 146 N CA 0.398 53.577 53.050 0.216 0.000 0.873 146 N CB -0.781 37.863 38.487 0.262 0.000 1.222 146 N HN 0.375 nan 8.380 nan 0.000 0.507 147 S N 0.752 116.551 115.700 0.166 0.000 2.368 147 S HA -0.019 4.450 4.470 -0.000 0.000 0.225 147 S C 1.603 176.307 174.600 0.172 0.000 1.030 147 S CA 0.738 59.020 58.200 0.138 0.000 0.999 147 S CB -0.077 63.182 63.200 0.098 0.000 0.844 147 S HN 0.258 nan 8.310 nan 0.000 0.459 148 I N 1.987 122.685 120.570 0.214 0.000 2.353 148 I HA -0.057 4.113 4.170 -0.000 0.000 0.248 148 I C 2.343 178.545 176.117 0.143 0.000 1.119 148 I CA 0.941 62.347 61.300 0.177 0.000 1.417 148 I CB -1.783 36.322 38.000 0.175 0.000 1.078 148 I HN 0.187 nan 8.210 nan 0.000 0.421 149 S N 1.041 116.826 115.700 0.142 0.000 2.353 149 S HA -0.147 4.323 4.470 -0.000 0.000 0.222 149 S C 2.268 176.940 174.600 0.121 0.000 1.035 149 S CA 1.483 59.755 58.200 0.119 0.000 1.025 149 S CB -0.660 62.603 63.200 0.106 0.000 0.902 149 S HN 0.277 nan 8.310 nan 0.000 0.440 150 V N 2.267 122.253 119.914 0.120 0.000 2.343 150 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 150 V C 2.730 178.906 176.094 0.137 0.000 1.051 150 V CA 1.658 64.029 62.300 0.119 0.000 1.036 150 V CB -1.406 30.487 31.823 0.117 0.000 0.654 150 V HN 0.558 nan 8.190 nan 0.000 0.451 151 A N -0.277 122.615 122.820 0.120 0.000 1.908 151 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 151 A C 2.195 179.838 177.584 0.097 0.000 1.181 151 A CA 2.035 54.133 52.037 0.102 0.000 0.627 151 A CB -0.499 18.561 19.000 0.100 0.000 0.818 151 A HN 0.635 nan 8.150 nan 0.000 0.445 152 E N -1.571 118.696 120.200 0.111 0.000 2.077 152 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 152 E C 1.987 178.653 176.600 0.109 0.000 0.989 152 E CA 1.376 57.834 56.400 0.097 0.000 0.800 152 E CB -0.284 29.477 29.700 0.102 0.000 0.746 152 E HN 0.831 nan 8.360 nan 0.000 0.452 153 H N 0.257 119.347 119.070 0.033 0.000 2.352 153 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 153 H C 2.022 177.351 175.328 0.001 0.000 1.097 153 H CA 1.552 57.614 56.048 0.025 0.000 1.311 153 H CB -0.035 29.754 29.762 0.044 0.000 1.377 153 H HN -0.066 nan 8.280 nan 0.000 0.504 154 V N -0.621 119.364 119.914 0.119 0.000 2.255 154 V HA -0.270 3.849 4.120 -0.000 0.000 0.247 154 V C 2.453 178.518 176.094 -0.049 0.000 1.051 154 V CA 1.747 64.064 62.300 0.027 0.000 1.018 154 V CB -0.604 31.239 31.823 0.034 0.000 0.641 154 V HN 0.305 nan 8.190 nan 0.000 0.445 155 V N -0.418 119.466 119.914 -0.049 0.000 2.295 155 V HA -0.363 3.756 4.120 -0.000 0.000 0.246 155 V C 2.331 178.340 176.094 -0.142 0.000 1.049 155 V CA 2.576 64.802 62.300 -0.123 0.000 1.024 155 V CB -0.641 31.121 31.823 -0.103 0.000 0.648 155 V HN 0.579 nan 8.190 nan 0.000 0.447 156 M N -0.737 118.802 119.600 -0.101 0.000 2.082 156 M HA -0.280 4.200 4.480 -0.000 0.000 0.258 156 M C 2.243 178.469 176.300 -0.124 0.000 1.069 156 M CA 2.264 57.498 55.300 -0.109 0.000 1.102 156 M CB -0.173 32.352 32.600 -0.125 0.000 1.336 156 M HN 0.258 nan 8.290 nan 0.000 0.404 157 M N -0.086 119.426 119.600 -0.147 0.000 2.175 157 M HA -0.173 4.306 4.480 -0.000 0.000 0.264 157 M C 2.033 178.251 176.300 -0.135 0.000 1.063 157 M CA 1.482 56.703 55.300 -0.133 0.000 1.119 157 M CB -0.432 32.087 32.600 -0.135 0.000 1.377 157 M HN 0.355 nan 8.290 nan 0.000 0.415 158 I N 0.305 120.778 120.570 -0.161 0.000 2.127 158 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 158 I C 2.299 178.267 176.117 -0.249 0.000 1.075 158 I CA 1.497 62.672 61.300 -0.209 0.000 1.334 158 I CB -0.445 37.425 38.000 -0.216 0.000 1.040 158 I HN 0.271 nan 8.210 nan 0.000 0.405 159 L N -0.044 121.042 121.223 -0.229 0.000 2.012 159 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 159 L C 2.735 179.529 176.870 -0.126 0.000 1.073 159 L CA 1.513 56.233 54.840 -0.200 0.000 0.748 159 L CB -0.539 41.407 42.059 -0.188 0.000 0.891 159 L HN 0.219 nan 8.230 nan 0.000 0.431 160 S N -0.061 115.601 115.700 -0.063 0.000 2.359 160 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 160 S C 1.947 176.574 174.600 0.046 0.000 1.035 160 S CA 1.285 59.520 58.200 0.058 0.000 1.018 160 S CB -0.349 62.924 63.200 0.122 0.000 0.876 160 S HN 0.279 nan 8.310 nan 0.000 0.448 161 L N 0.950 122.150 121.223 -0.039 0.000 2.027 161 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 161 L C 2.391 179.196 176.870 -0.108 0.000 1.074 161 L CA 0.898 55.733 54.840 -0.008 0.000 0.745 161 L CB -0.683 41.362 42.059 -0.023 0.000 0.898 161 L HN 0.199 nan 8.230 nan 0.000 0.433 162 V N -0.069 119.611 119.914 -0.391 0.000 2.343 162 V HA -0.248 3.871 4.120 -0.000 0.000 0.247 162 V C 2.285 178.349 176.094 -0.050 0.000 1.051 162 V CA 1.723 63.767 62.300 -0.426 0.000 1.036 162 V CB -0.596 30.948 31.823 -0.464 0.000 0.654 162 V HN 0.434 nan 8.190 nan 0.000 0.451 163 R N -0.128 120.351 120.500 -0.034 0.000 2.310 163 R HA 0.124 4.464 4.340 -0.000 0.000 0.202 163 R C 0.783 177.130 176.300 0.078 0.000 0.933 163 R CA 0.288 56.392 56.100 0.007 0.000 1.054 163 R CB -0.278 29.999 30.300 -0.039 0.000 0.985 163 R HN 0.514 nan 8.270 nan 0.000 0.489 164 N N -0.063 118.727 118.700 0.150 0.000 2.738 164 N HA -0.266 4.474 4.740 -0.000 0.000 0.249 164 N C 0.265 175.930 175.510 0.258 0.000 1.047 164 N CA 0.233 53.426 53.050 0.238 0.000 0.707 164 N CB -1.170 37.471 38.487 0.257 0.000 0.937 164 N HN 0.308 nan 8.380 nan 0.000 0.545 165 Y N 0.247 120.594 120.300 0.078 0.000 2.181 165 Y HA -0.045 4.505 4.550 -0.000 0.000 0.288 165 Y C 1.772 177.732 175.900 0.100 0.000 1.146 165 Y CA 2.010 60.149 58.100 0.066 0.000 1.164 165 Y CB -0.441 38.030 38.460 0.018 0.000 0.982 165 Y HN 0.415 nan 8.280 nan 0.000 0.515 166 L N -0.127 121.154 121.223 0.097 0.000 1.994 166 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 166 L C -0.233 176.662 176.870 0.042 0.000 1.071 166 L CA 1.620 56.444 54.840 -0.026 0.000 0.745 166 L CB -2.039 40.008 42.059 -0.021 0.000 0.892 166 L HN 0.141 nan 8.230 nan 0.000 0.431 167 P HA -0.084 nan 4.420 nan 0.000 0.217 167 P C 1.752 179.171 177.300 0.199 0.000 1.150 167 P CA 1.253 64.405 63.100 0.085 0.000 0.832 167 P CB 0.084 31.877 31.700 0.155 0.000 0.787 168 S N -1.294 114.567 115.700 0.268 0.000 2.368 168 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 168 S C 1.940 176.688 174.600 0.248 0.000 1.030 168 S CA 1.523 59.902 58.200 0.298 0.000 0.999 168 S CB -1.195 62.151 63.200 0.243 0.000 0.844 168 S HN 0.330 nan 8.310 nan 0.000 0.459 169 H N 1.710 120.827 119.070 0.078 0.000 2.353 169 H HA -0.006 4.550 4.556 -0.000 0.000 0.300 169 H C 2.050 177.378 175.328 0.000 0.000 1.090 169 H CA 1.652 57.700 56.048 -0.000 0.000 1.327 169 H CB -0.072 29.560 29.762 -0.215 0.000 1.383 169 H HN 0.194 nan 8.280 nan 0.000 0.508 170 E N -0.154 119.972 120.200 -0.123 0.000 2.110 170 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 170 E C 2.151 178.626 176.600 -0.208 0.000 0.988 170 E CA 1.020 57.280 56.400 -0.233 0.000 0.804 170 E CB -0.588 28.961 29.700 -0.253 0.000 0.745 170 E HN 0.656 nan 8.360 nan 0.000 0.458 171 W N 1.271 122.521 121.300 -0.083 0.000 2.358 171 W HA -0.154 4.507 4.660 0.000 0.000 0.303 171 W C 2.628 179.116 176.519 -0.051 0.000 1.208 171 W CA 1.220 58.534 57.345 -0.051 0.000 1.274 171 W CB -0.347 29.088 29.460 -0.041 0.000 1.138 171 W HN 0.084 nan 8.180 nan 0.000 0.515 172 A N 0.286 123.190 122.820 0.140 0.000 1.877 172 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 172 A C 1.963 179.546 177.584 -0.002 0.000 1.186 172 A CA 1.815 53.897 52.037 0.076 0.000 0.620 172 A CB -0.908 18.113 19.000 0.036 0.000 0.822 172 A HN 0.300 nan 8.150 nan 0.000 0.443 173 R N -0.180 120.211 120.500 -0.181 0.000 2.105 173 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 173 R C 1.613 177.867 176.300 -0.077 0.000 1.135 173 R CA 1.789 57.776 56.100 -0.187 0.000 0.967 173 R CB -0.167 29.930 30.300 -0.338 0.000 0.861 173 R HN 0.471 nan 8.270 nan 0.000 0.442 174 K N -1.398 118.966 120.400 -0.060 0.000 2.487 174 K HA 0.092 4.411 4.320 -0.000 0.000 0.192 174 K C 0.653 177.280 176.600 0.045 0.000 1.027 174 K CA 0.563 56.831 56.287 -0.031 0.000 1.054 174 K CB 0.736 33.178 32.500 -0.097 0.000 0.824 174 K HN 0.471 nan 8.250 nan 0.000 0.510 175 G N 0.533 109.387 108.800 0.091 0.000 2.144 175 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 175 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 175 G C 0.340 175.359 174.900 0.198 0.000 0.988 175 G CA -0.267 44.907 45.100 0.122 0.000 0.659 175 G HN 0.492 nan 8.290 nan 0.000 0.522 176 G N -2.144 106.835 108.800 0.299 0.000 2.583 176 G HA2 0.571 4.531 3.960 -0.000 0.000 0.280 176 G HA3 0.571 4.531 3.960 -0.000 0.000 0.280 176 G C 0.469 175.615 174.900 0.411 0.000 1.376 176 G CA 0.186 45.518 45.100 0.387 0.000 1.043 176 G HN 0.489 nan 8.290 nan 0.000 0.538 177 W N -1.211 120.095 121.300 0.009 0.000 5.056 177 W HA 0.025 4.684 4.660 -0.001 0.000 0.174 177 W C -0.225 176.154 176.519 -0.233 0.000 2.712 177 W CA 0.298 57.604 57.345 -0.065 0.000 2.038 177 W CB 0.013 29.446 29.460 -0.045 0.000 1.247 177 W HN 0.574 nan 8.180 nan 0.000 0.926 178 N N 1.740 120.318 118.700 -0.204 0.000 2.669 178 N HA -0.258 4.482 4.740 -0.000 0.000 0.266 178 N C 0.528 175.698 175.510 -0.566 0.000 1.024 178 N CA 0.999 53.734 53.050 -0.524 0.000 0.766 178 N CB -1.284 36.462 38.487 -1.236 0.000 0.898 178 N HN 0.209 nan 8.380 nan 0.000 0.548 179 I N -0.343 119.998 120.570 -0.382 0.000 2.091 179 I HA -0.377 3.793 4.170 -0.000 0.000 0.239 179 I C 2.420 178.388 176.117 -0.248 0.000 1.061 179 I CA 1.966 63.072 61.300 -0.324 0.000 1.317 179 I CB -0.343 37.529 38.000 -0.213 0.000 1.031 179 I HN 0.624 nan 8.210 nan 0.000 0.401 180 A N 0.141 122.845 122.820 -0.193 0.000 1.969 180 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 180 A C 1.952 179.450 177.584 -0.142 0.000 1.169 180 A CA 1.782 53.736 52.037 -0.138 0.000 0.635 180 A CB -0.596 18.349 19.000 -0.093 0.000 0.810 180 A HN 0.456 nan 8.150 nan 0.000 0.445 181 D N -0.337 119.921 120.400 -0.236 0.000 2.144 181 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 181 D C 1.943 178.201 176.300 -0.070 0.000 0.978 181 D CA 1.499 55.392 54.000 -0.179 0.000 0.833 181 D CB -0.247 40.295 40.800 -0.430 0.000 0.961 181 D HN 0.486 nan 8.370 nan 0.000 0.470 182 C N 0.688 119.873 119.300 -0.192 0.000 2.476 182 C HA -0.068 4.391 4.460 -0.000 0.000 0.278 182 C C 2.847 177.840 174.990 0.006 0.000 1.274 182 C CA 0.583 59.584 59.018 -0.027 0.000 1.713 182 C CB -0.743 26.937 27.740 -0.101 0.000 2.039 182 C HN 0.314 nan 8.230 nan 0.000 0.484 183 V N 0.753 120.631 119.914 -0.060 0.000 3.608 183 V HA 0.072 4.192 4.120 -0.000 0.000 0.269 183 V C 1.940 177.975 176.094 -0.098 0.000 1.245 183 V CA 1.679 63.930 62.300 -0.082 0.000 1.138 183 V CB -0.973 30.785 31.823 -0.109 0.000 0.841 183 V HN 0.548 nan 8.190 nan 0.000 0.451 184 S N -0.192 115.489 115.700 -0.032 0.000 2.555 184 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 184 S C 1.375 175.985 174.600 0.017 0.000 0.978 184 S CA 1.407 59.597 58.200 -0.016 0.000 0.934 184 S CB -0.736 62.483 63.200 0.031 0.000 0.766 184 S HN 0.842 nan 8.310 nan 0.000 0.533 185 H N 0.541 119.557 119.070 -0.090 0.000 2.575 185 H HA 0.662 5.217 4.556 -0.000 0.000 0.256 185 H C -0.144 175.089 175.328 -0.159 0.000 1.162 185 H CA 0.046 56.038 56.048 -0.094 0.000 0.969 185 H CB 0.263 30.021 29.762 -0.007 0.000 1.796 185 H HN 0.441 nan 8.280 nan 0.000 0.607 186 A N 0.965 123.585 122.820 -0.334 0.000 2.304 186 A HA 0.596 4.916 4.320 -0.000 0.000 0.314 186 A C -1.519 175.730 177.584 -0.558 0.000 1.187 186 A CA -0.418 51.451 52.037 -0.281 0.000 0.810 186 A CB 0.364 19.298 19.000 -0.110 0.000 1.183 186 A HN 0.360 nan 8.150 nan 0.000 0.487 187 Y N 0.358 120.638 120.300 -0.034 0.000 2.633 187 Y HA 0.501 5.051 4.550 -0.000 0.000 0.339 187 Y C -0.175 175.700 175.900 -0.043 0.000 1.045 187 Y CA -1.003 57.077 58.100 -0.034 0.000 1.098 187 Y CB 1.448 39.893 38.460 -0.024 0.000 1.296 187 Y HN 0.574 nan 8.280 nan 0.000 0.494 188 D N 0.655 121.143 120.400 0.146 0.000 2.253 188 D HA 0.152 4.792 4.640 -0.000 0.000 0.249 188 D C 0.557 176.888 176.300 0.051 0.000 1.049 188 D CA -0.341 53.700 54.000 0.068 0.000 0.929 188 D CB 1.865 42.700 40.800 0.058 0.000 1.176 188 D HN 0.452 nan 8.370 nan 0.000 0.437 189 L N 1.134 122.363 121.223 0.010 0.000 2.179 189 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 189 L C 0.784 177.658 176.870 0.005 0.000 1.096 189 L CA 1.012 55.834 54.840 -0.031 0.000 0.779 189 L CB -0.350 41.652 42.059 -0.094 0.000 0.922 189 L HN 0.471 nan 8.230 nan 0.000 0.443 190 E N 0.305 120.531 120.200 0.044 0.000 2.765 190 E HA 0.017 4.367 4.350 -0.000 0.000 0.256 190 E C 1.103 177.701 176.600 -0.003 0.000 0.935 190 E CA 0.677 57.095 56.400 0.030 0.000 0.954 190 E CB 0.144 29.863 29.700 0.032 0.000 0.908 190 E HN 0.500 nan 8.360 nan 0.000 0.500 191 A N 3.504 126.282 122.820 -0.070 0.000 3.413 191 A HA -0.266 4.054 4.320 -0.000 0.000 0.268 191 A C 0.552 178.123 177.584 -0.021 0.000 1.128 191 A CA 1.517 53.490 52.037 -0.106 0.000 1.062 191 A CB -1.942 17.073 19.000 0.024 0.000 1.121 191 A HN 0.679 nan 8.150 nan 0.000 0.895 192 M N 0.567 120.164 119.600 -0.005 0.000 2.226 192 M HA 0.207 4.687 4.480 -0.000 0.000 0.324 192 M C 0.600 176.914 176.300 0.024 0.000 1.112 192 M CA 0.159 55.499 55.300 0.067 0.000 1.176 192 M CB 0.196 32.822 32.600 0.044 0.000 1.430 192 M HN 0.386 nan 8.290 nan 0.000 0.462 193 H N 1.302 120.479 119.070 0.179 0.000 2.723 193 H HA 0.327 4.882 4.556 -0.000 0.000 0.294 193 H C -1.067 174.348 175.328 0.146 0.000 1.079 193 H CA -0.222 55.964 56.048 0.230 0.000 1.411 193 H CB 0.622 30.450 29.762 0.110 0.000 1.439 193 H HN 0.276 nan 8.280 nan 0.000 0.474 194 V N 3.471 123.546 119.914 0.267 0.000 2.448 194 V HA 0.456 4.576 4.120 -0.000 0.000 0.295 194 V C 0.615 176.859 176.094 0.250 0.000 1.025 194 V CA -0.756 61.654 62.300 0.182 0.000 0.859 194 V CB 1.799 33.676 31.823 0.091 0.000 0.988 194 V HN 0.893 nan 8.190 nan 0.000 0.431 195 G N 1.677 110.585 108.800 0.179 0.000 2.482 195 G HA2 0.622 4.581 3.960 -0.000 0.000 0.317 195 G HA3 0.622 4.581 3.960 -0.000 0.000 0.317 195 G C -0.865 174.138 174.900 0.170 0.000 1.241 195 G CA -0.545 44.677 45.100 0.204 0.000 0.967 195 G HN 0.600 nan 8.290 nan 0.000 0.482 196 T N 0.065 114.741 114.554 0.203 0.000 2.824 196 T HA 0.445 4.795 4.350 -0.000 0.000 0.282 196 T C -0.537 174.273 174.700 0.183 0.000 0.993 196 T CA -0.374 61.833 62.100 0.178 0.000 0.967 196 T CB 1.327 70.295 68.868 0.166 0.000 0.960 196 T HN 0.333 nan 8.240 nan 0.000 0.441 197 V N 5.038 125.043 119.914 0.153 0.000 2.339 197 V HA 0.677 4.797 4.120 -0.000 0.000 0.261 197 V C 0.562 176.737 176.094 0.135 0.000 1.058 197 V CA 0.378 62.756 62.300 0.129 0.000 0.897 197 V CB -0.790 31.118 31.823 0.142 0.000 1.052 197 V HN 1.436 nan 8.190 nan 0.000 0.480 198 A N 4.641 127.561 122.820 0.166 0.000 2.435 198 A HA 0.367 4.687 4.320 -0.000 0.000 0.686 198 A C 0.102 177.808 177.584 0.203 0.000 0.138 198 A CA -0.034 52.114 52.037 0.184 0.000 0.024 198 A CB -1.082 17.992 19.000 0.124 0.000 3.974 198 A HN 2.204 nan 8.150 nan 0.000 0.548 199 A N 1.798 124.746 122.820 0.213 0.000 3.129 199 A HA 0.704 5.024 4.320 -0.000 0.000 0.282 199 A C 1.027 178.660 177.584 0.082 0.000 0.948 199 A CA 1.072 53.188 52.037 0.133 0.000 1.027 199 A CB -0.627 18.415 19.000 0.070 0.000 1.123 199 A HN 2.560 nan 8.150 nan 0.000 0.485 200 G N -0.164 108.677 108.800 0.069 0.000 2.504 200 G HA2 0.274 4.234 3.960 -0.000 0.000 0.257 200 G HA3 0.274 4.234 3.960 -0.000 0.000 0.257 200 G C 0.898 175.797 174.900 -0.003 0.000 1.451 200 G CA -0.441 44.676 45.100 0.029 0.000 1.059 200 G HN 0.496 nan 8.290 nan 0.000 0.550 201 R N -1.223 119.233 120.500 -0.074 0.000 2.091 201 R HA -0.050 4.289 4.340 -0.000 0.000 0.238 201 R C 2.564 178.863 176.300 -0.002 0.000 1.136 201 R CA 1.338 57.366 56.100 -0.119 0.000 0.959 201 R CB -0.369 29.665 30.300 -0.444 0.000 0.856 201 R HN 0.476 nan 8.270 nan 0.000 0.437 202 I N -0.476 120.091 120.570 -0.006 0.000 2.193 202 I HA -0.132 4.037 4.170 -0.000 0.000 0.240 202 I C 2.590 178.743 176.117 0.059 0.000 1.084 202 I CA 1.352 62.680 61.300 0.046 0.000 1.365 202 I CB -0.712 37.316 38.000 0.046 0.000 1.064 202 I HN 0.297 nan 8.210 nan 0.000 0.410 203 G N 1.114 109.948 108.800 0.056 0.000 2.476 203 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 203 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 203 G C 1.664 176.596 174.900 0.053 0.000 1.164 203 G CA 0.763 45.903 45.100 0.066 0.000 0.768 203 G HN 0.231 nan 8.290 nan 0.000 0.560 204 L N 1.072 122.320 121.223 0.041 0.000 2.093 204 L HA 0.246 4.586 4.340 -0.000 0.000 0.208 204 L C 3.084 179.988 176.870 0.055 0.000 1.085 204 L CA 1.840 56.697 54.840 0.029 0.000 0.755 204 L CB -0.488 41.589 42.059 0.029 0.000 0.904 204 L HN 0.239 nan 8.230 nan 0.000 0.435 205 A N -1.375 121.494 122.820 0.081 0.000 1.930 205 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 205 A C 2.252 179.883 177.584 0.078 0.000 1.175 205 A CA 1.818 53.913 52.037 0.097 0.000 0.627 205 A CB -0.943 18.134 19.000 0.129 0.000 0.815 205 A HN 0.259 nan 8.150 nan 0.000 0.443 206 V N 0.258 120.213 119.914 0.068 0.000 2.261 206 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 206 V C 2.583 178.706 176.094 0.048 0.000 1.047 206 V CA 2.037 64.369 62.300 0.053 0.000 1.015 206 V CB -0.846 31.006 31.823 0.049 0.000 0.642 206 V HN 0.590 nan 8.190 nan 0.000 0.446 207 L N -0.529 120.723 121.223 0.047 0.000 2.043 207 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 207 L C 2.781 179.679 176.870 0.048 0.000 1.075 207 L CA 1.868 56.734 54.840 0.043 0.000 0.752 207 L CB -0.694 41.377 42.059 0.020 0.000 0.891 207 L HN 0.262 nan 8.230 nan 0.000 0.432 208 R N -0.237 120.293 120.500 0.050 0.000 2.081 208 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 208 R C 2.439 178.785 176.300 0.077 0.000 1.131 208 R CA 1.270 57.403 56.100 0.055 0.000 0.960 208 R CB -0.242 30.091 30.300 0.055 0.000 0.856 208 R HN 0.340 nan 8.270 nan 0.000 0.436 209 R N 0.256 120.809 120.500 0.089 0.000 2.115 209 R HA 0.020 4.360 4.340 -0.000 0.000 0.226 209 R C 2.110 178.536 176.300 0.210 0.000 1.100 209 R CA 0.813 56.993 56.100 0.132 0.000 0.980 209 R CB -0.042 30.324 30.300 0.110 0.000 0.875 209 R HN 0.180 nan 8.270 nan 0.000 0.445 210 L N -0.234 121.070 121.223 0.136 0.000 2.341 210 L HA 0.060 4.400 4.340 -0.000 0.000 0.214 210 L C 2.444 179.452 176.870 0.229 0.000 1.115 210 L CA 0.373 55.306 54.840 0.154 0.000 0.820 210 L CB -0.386 41.681 42.059 0.013 0.000 0.944 210 L HN 0.212 nan 8.230 nan 0.000 0.452 211 A N 1.586 124.487 122.820 0.135 0.000 1.884 211 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 211 A C -0.094 177.528 177.584 0.063 0.000 1.197 211 A CA 2.010 54.093 52.037 0.078 0.000 0.637 211 A CB -1.942 17.084 19.000 0.042 0.000 0.827 211 A HN 0.313 nan 8.150 nan 0.000 0.450 212 P HA -0.056 nan 4.420 nan 0.000 0.234 212 P C 0.575 177.777 177.300 -0.163 0.000 1.167 212 P CA 0.593 63.647 63.100 -0.076 0.000 0.763 212 P CB -0.263 31.353 31.700 -0.140 0.000 0.835 213 F N 0.535 120.453 119.950 -0.054 0.000 2.811 213 F HA 0.048 4.575 4.527 -0.000 0.000 0.301 213 F C 0.679 176.427 175.800 -0.087 0.000 1.151 213 F CA 0.532 58.494 58.000 -0.063 0.000 1.412 213 F CB -0.641 38.322 39.000 -0.061 0.000 1.113 213 F HN -0.114 nan 8.300 nan 0.000 0.579 214 D N 0.139 120.555 120.400 0.028 0.000 2.870 214 D HA -0.143 4.497 4.640 -0.000 0.000 0.228 214 D C -0.040 176.147 176.300 -0.188 0.000 1.147 214 D CA 0.836 54.791 54.000 -0.075 0.000 0.757 214 D CB -1.682 39.073 40.800 -0.074 0.000 1.091 214 D HN 0.199 nan 8.370 nan 0.000 0.429 215 V N -2.186 117.640 119.914 -0.146 0.000 3.083 215 V HA 0.453 4.573 4.120 -0.000 0.000 0.306 215 V C 0.664 176.521 176.094 -0.395 0.000 1.077 215 V CA -0.375 61.779 62.300 -0.243 0.000 1.073 215 V CB 1.201 32.975 31.823 -0.082 0.000 1.081 215 V HN 0.141 nan 8.190 nan 0.000 0.474 216 H N 2.561 121.543 119.070 -0.148 0.000 2.652 216 H HA 0.602 5.157 4.556 -0.000 0.000 0.298 216 H C -0.369 174.957 175.328 -0.004 0.000 1.076 216 H CA -0.332 55.614 56.048 -0.171 0.000 1.360 216 H CB 0.958 30.432 29.762 -0.480 0.000 1.421 216 H HN 0.580 nan 8.280 nan 0.000 0.464 217 L N 4.788 126.052 121.223 0.068 0.000 2.289 217 L HA 0.352 4.692 4.340 -0.000 0.000 0.285 217 L C 0.165 177.043 176.870 0.013 0.000 1.049 217 L CA -0.421 54.486 54.840 0.110 0.000 0.804 217 L CB 0.660 42.766 42.059 0.079 0.000 1.195 217 L HN 0.660 nan 8.230 nan 0.000 0.428 218 H N 2.694 121.921 119.070 0.261 0.000 2.747 218 H HA 0.563 5.119 4.556 -0.000 0.000 0.371 218 H C -1.425 174.131 175.328 0.380 0.000 1.161 218 H CA -0.546 55.703 56.048 0.335 0.000 1.167 218 H CB 2.773 32.713 29.762 0.296 0.000 1.732 218 H HN 0.556 nan 8.280 nan 0.000 0.544 219 Y N -1.159 119.327 120.300 0.310 0.000 2.624 219 Y HA 0.529 5.079 4.550 -0.000 0.000 0.334 219 Y C -1.417 174.544 175.900 0.102 0.000 1.155 219 Y CA -0.875 57.348 58.100 0.205 0.000 1.046 219 Y CB 1.700 40.285 38.460 0.207 0.000 1.316 219 Y HN 0.615 nan 8.280 nan 0.000 0.457 220 T N 1.827 116.292 114.554 -0.150 0.000 2.900 220 T HA 0.635 4.985 4.350 -0.000 0.000 0.303 220 T C -2.185 172.508 174.700 -0.012 0.000 1.142 220 T CA -0.144 61.684 62.100 -0.454 0.000 1.007 220 T CB 1.797 70.407 68.868 -0.431 0.000 1.156 220 T HN 0.966 nan 8.240 nan 0.000 0.490 221 D N -0.006 120.448 120.400 0.090 0.000 2.738 221 D HA 0.292 4.932 4.640 -0.000 0.000 0.308 221 D C 0.643 177.061 176.300 0.197 0.000 1.311 221 D CA -0.640 53.502 54.000 0.238 0.000 0.799 221 D CB 1.452 42.495 40.800 0.405 0.000 1.332 221 D HN 0.490 nan 8.370 nan 0.000 0.441 222 R N -0.413 120.116 120.500 0.049 0.000 2.092 222 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 222 R C 0.110 176.207 176.300 -0.339 0.000 1.119 222 R CA 1.229 57.215 56.100 -0.189 0.000 0.970 222 R CB 0.101 30.221 30.300 -0.299 0.000 0.864 222 R HN 0.369 nan 8.270 nan 0.000 0.440 223 H N -0.773 118.415 119.070 0.197 0.000 2.821 223 H HA 0.279 4.835 4.556 -0.000 0.000 0.373 223 H C -0.869 174.478 175.328 0.032 0.000 1.165 223 H CA -0.930 55.171 56.048 0.088 0.000 1.154 223 H CB 1.435 31.223 29.762 0.043 0.000 1.765 223 H HN 0.028 nan 8.280 nan 0.000 0.549 224 R N 1.102 121.508 120.500 -0.156 0.000 2.641 224 R HA 0.270 4.610 4.340 -0.000 0.000 0.269 224 R C -0.089 176.211 176.300 0.001 0.000 1.074 224 R CA -0.391 55.487 56.100 -0.371 0.000 1.133 224 R CB 0.486 30.273 30.300 -0.854 0.000 1.029 224 R HN 0.432 nan 8.270 nan 0.000 0.488 225 L N 4.377 125.687 121.223 0.147 0.000 2.468 225 L HA 0.371 4.710 4.340 -0.000 0.000 0.254 225 L C -1.684 175.182 176.870 -0.007 0.000 1.171 225 L CA -2.119 52.751 54.840 0.049 0.000 0.809 225 L CB 0.605 42.632 42.059 -0.053 0.000 1.155 225 L HN 0.601 nan 8.230 nan 0.000 0.473 226 P HA -0.062 nan 4.420 nan 0.000 0.266 226 P C 0.131 177.418 177.300 -0.022 0.000 1.195 226 P CA 0.057 63.142 63.100 -0.025 0.000 0.768 226 P CB 0.531 32.221 31.700 -0.017 0.000 0.838 227 E N 2.192 122.376 120.200 -0.026 0.000 2.160 227 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 227 E C 1.603 178.200 176.600 -0.006 0.000 0.991 227 E CA 1.768 58.159 56.400 -0.016 0.000 0.810 227 E CB -0.040 29.646 29.700 -0.023 0.000 0.742 227 E HN 0.516 nan 8.360 nan 0.000 0.466 228 S N -0.278 115.417 115.700 -0.008 0.000 2.368 228 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 228 S C 2.067 176.665 174.600 -0.004 0.000 1.030 228 S CA 1.366 59.563 58.200 -0.004 0.000 0.999 228 S CB -0.459 62.738 63.200 -0.004 0.000 0.844 228 S HN 0.176 nan 8.310 nan 0.000 0.459 229 V N 2.298 122.205 119.914 -0.011 0.000 2.323 229 V HA -0.087 4.033 4.120 -0.000 0.000 0.244 229 V C 2.810 178.890 176.094 -0.024 0.000 1.041 229 V CA 1.915 64.203 62.300 -0.021 0.000 1.025 229 V CB -0.859 30.941 31.823 -0.038 0.000 0.656 229 V HN 0.531 nan 8.190 nan 0.000 0.451 230 E N 0.253 120.445 120.200 -0.013 0.000 2.085 230 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 230 E C 2.265 178.880 176.600 0.025 0.000 0.994 230 E CA 1.401 57.813 56.400 0.021 0.000 0.801 230 E CB -0.160 29.582 29.700 0.070 0.000 0.743 230 E HN 0.557 nan 8.360 nan 0.000 0.453 231 K N 0.580 120.990 120.400 0.016 0.000 2.155 231 K HA -0.146 4.174 4.320 -0.000 0.000 0.203 231 K C 2.167 178.774 176.600 0.012 0.000 1.052 231 K CA 1.313 57.609 56.287 0.015 0.000 0.948 231 K CB 0.015 32.522 32.500 0.010 0.000 0.728 231 K HN 0.231 nan 8.250 nan 0.000 0.448 232 E N 0.736 120.940 120.200 0.006 0.000 2.152 232 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 232 E C 1.453 178.057 176.600 0.007 0.000 0.983 232 E CA 0.927 57.330 56.400 0.006 0.000 0.818 232 E CB -0.085 29.618 29.700 0.005 0.000 0.758 232 E HN 0.213 nan 8.360 nan 0.000 0.467 233 L N 0.795 122.021 121.223 0.005 0.000 2.640 233 L HA 0.164 4.503 4.340 -0.000 0.000 0.230 233 L C 0.542 177.422 176.870 0.017 0.000 1.123 233 L CA -0.198 54.647 54.840 0.008 0.000 0.900 233 L CB -0.355 41.702 42.059 -0.004 0.000 1.146 233 L HN 0.264 nan 8.230 nan 0.000 0.484 234 N N 1.656 120.369 118.700 0.022 0.000 2.714 234 N HA -0.180 4.560 4.740 -0.000 0.000 0.253 234 N C -0.391 175.142 175.510 0.039 0.000 1.024 234 N CA -0.092 52.977 53.050 0.032 0.000 0.726 234 N CB -0.588 37.918 38.487 0.031 0.000 0.908 234 N HN 0.289 nan 8.380 nan 0.000 0.542 235 L N 0.820 122.079 121.223 0.060 0.000 2.395 235 L HA 0.291 4.631 4.340 -0.000 0.000 0.269 235 L C 0.874 177.825 176.870 0.134 0.000 1.133 235 L CA -0.059 54.849 54.840 0.114 0.000 0.812 235 L CB 1.299 43.459 42.059 0.168 0.000 1.125 235 L HN 0.023 nan 8.230 nan 0.000 0.452 236 T N 1.979 116.582 114.554 0.081 0.000 2.758 236 T HA 0.182 4.532 4.350 -0.000 0.000 0.285 236 T C -0.559 174.179 174.700 0.063 0.000 0.981 236 T CA -0.345 61.749 62.100 -0.010 0.000 0.965 236 T CB 0.701 69.437 68.868 -0.221 0.000 0.927 236 T HN 0.467 nan 8.240 nan 0.000 0.448 237 W N 5.860 127.047 121.300 -0.187 0.000 2.315 237 W HA 0.304 4.964 4.660 -0.000 0.000 0.316 237 W C -1.083 175.102 176.519 -0.557 0.000 1.211 237 W CA -0.396 56.721 57.345 -0.380 0.000 1.201 237 W CB 0.518 29.829 29.460 -0.249 0.000 1.184 237 W HN 0.616 nan 8.180 nan 0.000 0.544 238 H N 4.355 122.728 119.070 -1.161 0.000 2.589 238 H HA 0.327 4.883 4.556 -0.000 0.000 0.351 238 H C 0.580 174.909 175.328 -1.666 0.000 1.074 238 H CA 0.008 55.448 56.048 -1.014 0.000 1.203 238 H CB 2.002 31.414 29.762 -0.583 0.000 1.558 238 H HN 0.587 nan 8.280 nan 0.000 0.522 239 A N 2.846 125.093 122.820 -0.955 0.000 2.067 239 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 239 A C 1.049 178.386 177.584 -0.412 0.000 1.156 239 A CA 1.218 52.880 52.037 -0.625 0.000 0.683 239 A CB -0.055 18.893 19.000 -0.087 0.000 0.808 239 A HN 0.686 nan 8.150 nan 0.000 0.455 240 T N -5.170 109.160 114.554 -0.373 0.000 2.906 240 T HA 0.558 4.908 4.350 -0.000 0.000 0.295 240 T C 0.500 174.961 174.700 -0.398 0.000 1.075 240 T CA -0.770 61.151 62.100 -0.299 0.000 1.005 240 T CB 1.704 70.442 68.868 -0.216 0.000 1.136 240 T HN 0.168 nan 8.240 nan 0.000 0.498 241 R N 0.352 120.610 120.500 -0.404 0.000 2.073 241 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 241 R C 1.960 177.632 176.300 -1.047 0.000 1.134 241 R CA 1.763 57.472 56.100 -0.651 0.000 0.952 241 R CB -0.292 29.718 30.300 -0.483 0.000 0.850 241 R HN 0.723 nan 8.270 nan 0.000 0.433 242 E N 0.276 120.078 120.200 -0.664 0.000 2.204 242 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 242 E C 1.339 177.684 176.600 -0.426 0.000 0.990 242 E CA 1.331 57.428 56.400 -0.506 0.000 0.821 242 E CB -0.114 29.467 29.700 -0.198 0.000 0.750 242 E HN 0.312 nan 8.360 nan 0.000 0.477 243 D N -0.402 119.762 120.400 -0.394 0.000 2.183 243 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 243 D C 1.780 177.795 176.300 -0.474 0.000 0.969 243 D CA 0.809 54.629 54.000 -0.300 0.000 0.842 243 D CB 0.077 40.770 40.800 -0.178 0.000 0.957 243 D HN 0.132 nan 8.370 nan 0.000 0.484 244 M N -1.072 118.096 119.600 -0.720 0.000 2.287 244 M HA -0.096 4.384 4.480 -0.000 0.000 0.266 244 M C 1.250 177.166 176.300 -0.640 0.000 1.079 244 M CA 0.717 55.425 55.300 -0.985 0.000 1.146 244 M CB -0.025 32.097 32.600 -0.797 0.000 1.374 244 M HN 0.027 nan 8.290 nan 0.000 0.435 245 Y N 0.704 120.661 120.300 -0.571 0.000 2.069 245 Y HA -0.169 4.381 4.550 -0.000 0.000 0.278 245 Y C -0.523 174.981 175.900 -0.659 0.000 1.175 245 Y CA 1.354 58.997 58.100 -0.762 0.000 1.134 245 Y CB -2.815 35.013 38.460 -1.054 0.000 0.965 245 Y HN 0.293 nan 8.280 nan 0.000 0.498 246 P HA -0.113 nan 4.420 nan 0.000 0.222 246 P C 1.568 178.716 177.300 -0.253 0.000 1.147 246 P CA 1.803 64.758 63.100 -0.242 0.000 0.790 246 P CB -0.241 31.354 31.700 -0.176 0.000 0.780 247 V N -5.298 114.418 119.914 -0.331 0.000 3.650 247 V HA 0.203 4.322 4.120 -0.000 0.000 0.271 247 V C 0.550 176.406 176.094 -0.397 0.000 1.281 247 V CA -0.111 61.965 62.300 -0.374 0.000 1.120 247 V CB -1.193 30.389 31.823 -0.402 0.000 0.856 247 V HN -0.085 nan 8.190 nan 0.000 0.443 248 C N 1.890 121.001 119.300 -0.315 0.000 2.341 248 C HA 0.485 4.945 4.460 -0.000 0.000 0.338 248 C C 1.476 176.449 174.990 -0.029 0.000 1.257 248 C CA -0.310 58.611 59.018 -0.162 0.000 1.883 248 C CB 1.100 28.750 27.740 -0.150 0.000 2.334 248 C HN 0.526 nan 8.230 nan 0.000 0.524 249 D N 0.756 121.202 120.400 0.076 0.000 2.162 249 D HA 0.014 4.654 4.640 -0.000 0.000 0.203 249 D C 0.231 176.648 176.300 0.194 0.000 0.967 249 D CA 1.428 55.498 54.000 0.117 0.000 0.840 249 D CB 0.356 41.239 40.800 0.139 0.000 0.972 249 D HN 0.335 nan 8.370 nan 0.000 0.482 250 V N 1.332 121.345 119.914 0.165 0.000 2.638 250 V HA 0.323 4.443 4.120 -0.000 0.000 0.306 250 V C -0.234 175.940 176.094 0.134 0.000 1.052 250 V CA -0.778 61.623 62.300 0.169 0.000 0.885 250 V CB 2.818 34.692 31.823 0.085 0.000 0.999 250 V HN -0.263 nan 8.190 nan 0.000 0.424 251 V N 3.167 123.175 119.914 0.156 0.000 2.444 251 V HA 0.569 4.689 4.120 -0.000 0.000 0.294 251 V C 0.052 176.211 176.094 0.108 0.000 1.022 251 V CA -0.309 62.088 62.300 0.162 0.000 0.850 251 V CB 2.042 34.026 31.823 0.268 0.000 0.992 251 V HN 0.937 nan 8.190 nan 0.000 0.426 252 T N 6.484 121.095 114.554 0.095 0.000 2.779 252 T HA 0.638 4.988 4.350 -0.000 0.000 0.280 252 T C -0.686 174.065 174.700 0.086 0.000 0.987 252 T CA -0.432 61.702 62.100 0.056 0.000 0.966 252 T CB 0.504 69.393 68.868 0.036 0.000 0.933 252 T HN 0.449 nan 8.240 nan 0.000 0.442 253 L N 5.809 127.073 121.223 0.069 0.000 2.257 253 L HA 0.509 4.849 4.340 -0.000 0.000 0.290 253 L C 0.666 177.581 176.870 0.073 0.000 1.044 253 L CA -0.608 54.286 54.840 0.090 0.000 0.810 253 L CB 0.686 42.800 42.059 0.091 0.000 1.193 253 L HN 0.649 nan 8.230 nan 0.000 0.425 254 N N 2.348 121.097 118.700 0.082 0.000 2.451 254 N HA 0.143 4.883 4.740 -0.000 0.000 0.271 254 N C -0.517 175.031 175.510 0.064 0.000 1.410 254 N CA -0.162 52.931 53.050 0.071 0.000 0.884 254 N CB 1.073 39.606 38.487 0.077 0.000 1.332 254 N HN 0.624 nan 8.380 nan 0.000 0.498 255 C N -0.375 118.962 119.300 0.062 0.000 2.562 255 C HA 0.797 5.257 4.460 -0.000 0.000 0.332 255 C C -2.360 172.634 174.990 0.007 0.000 1.201 255 C CA -1.868 57.177 59.018 0.045 0.000 1.803 255 C CB 1.813 29.590 27.740 0.062 0.000 2.328 255 C HN 0.083 nan 8.230 nan 0.000 0.500 256 P HA 0.374 nan 4.420 nan 0.000 0.276 256 P C -0.996 176.186 177.300 -0.198 0.000 1.244 256 P CA -0.321 62.685 63.100 -0.157 0.000 0.801 256 P CB 0.491 32.004 31.700 -0.312 0.000 1.006 257 L N 2.900 123.993 121.223 -0.217 0.000 2.257 257 L HA 0.363 4.703 4.340 -0.000 0.000 0.290 257 L C -0.492 176.228 176.870 -0.250 0.000 1.044 257 L CA 0.037 54.794 54.840 -0.139 0.000 0.810 257 L CB -0.589 41.441 42.059 -0.048 0.000 1.193 257 L HN 0.409 nan 8.230 nan 0.000 0.425 258 H N 4.579 123.660 119.070 0.018 0.000 2.908 258 H HA 0.440 4.996 4.556 -0.000 0.000 0.350 258 H C -1.847 173.476 175.328 -0.008 0.000 1.217 258 H CA -1.554 54.497 56.048 0.005 0.000 1.168 258 H CB 1.691 31.459 29.762 0.010 0.000 1.891 258 H HN 0.362 nan 8.280 nan 0.000 0.566 259 P HA -0.226 nan 4.420 nan 0.000 0.216 259 P C 1.125 178.450 177.300 0.042 0.000 1.150 259 P CA 1.542 64.668 63.100 0.043 0.000 0.837 259 P CB 0.424 32.133 31.700 0.014 0.000 0.786 260 E N 0.248 120.493 120.200 0.075 0.000 2.110 260 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 260 E C 1.459 178.104 176.600 0.076 0.000 0.988 260 E CA 1.979 58.419 56.400 0.066 0.000 0.804 260 E CB -0.163 29.583 29.700 0.078 0.000 0.745 260 E HN 0.294 nan 8.360 nan 0.000 0.458 261 T N -2.039 112.573 114.554 0.095 0.000 3.040 261 T HA 0.096 4.446 4.350 -0.000 0.000 0.250 261 T C 0.624 175.375 174.700 0.085 0.000 1.058 261 T CA -0.340 61.814 62.100 0.090 0.000 0.988 261 T CB 0.116 69.034 68.868 0.084 0.000 0.993 261 T HN 0.091 nan 8.240 nan 0.000 0.519 262 E N 1.714 121.948 120.200 0.056 0.000 2.480 262 E HA -0.079 4.271 4.350 -0.000 0.000 0.258 262 E C -0.360 176.303 176.600 0.106 0.000 0.984 262 E CA -0.086 56.331 56.400 0.027 0.000 0.930 262 E CB -0.034 29.615 29.700 -0.085 0.000 0.936 262 E HN 0.426 nan 8.360 nan 0.000 0.466 263 H N 1.915 120.981 119.070 -0.006 0.000 2.791 263 H HA -0.229 4.327 4.556 -0.000 0.000 0.302 263 H C 0.998 176.346 175.328 0.033 0.000 1.198 263 H CA 1.331 57.383 56.048 0.006 0.000 1.145 263 H CB -2.095 27.657 29.762 -0.017 0.000 1.385 263 H HN 0.732 nan 8.280 nan 0.000 0.409 264 M N -2.787 116.908 119.600 0.159 0.000 2.296 264 M HA 0.013 4.492 4.480 -0.000 0.000 0.265 264 M C 0.463 176.843 176.300 0.132 0.000 1.064 264 M CA 1.475 56.863 55.300 0.146 0.000 1.109 264 M CB 0.473 33.167 32.600 0.156 0.000 1.396 264 M HN 0.012 nan 8.290 nan 0.000 0.430 265 I N 3.435 124.050 120.570 0.076 0.000 2.306 265 I HA 0.328 4.498 4.170 -0.000 0.000 0.288 265 I C -0.788 175.292 176.117 -0.061 0.000 1.036 265 I CA -0.426 60.866 61.300 -0.014 0.000 1.221 265 I CB -0.387 37.572 38.000 -0.068 0.000 1.385 265 I HN 0.475 nan 8.210 nan 0.000 0.472 266 N N 3.484 122.156 118.700 -0.046 0.000 3.157 266 N HA 0.319 5.059 4.740 -0.000 0.000 0.291 266 N C 0.261 175.738 175.510 -0.054 0.000 1.515 266 N CA -0.709 52.306 53.050 -0.059 0.000 0.807 266 N CB 0.714 39.200 38.487 -0.002 0.000 1.672 266 N HN 0.140 nan 8.380 nan 0.000 0.592 267 D N -0.333 120.041 120.400 -0.044 0.000 2.158 267 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 267 D C 0.856 177.149 176.300 -0.011 0.000 0.995 267 D CA 1.389 55.368 54.000 -0.035 0.000 0.846 267 D CB 0.122 40.906 40.800 -0.026 0.000 0.941 267 D HN 0.524 nan 8.370 nan 0.000 0.456 268 E N 0.151 120.357 120.200 0.011 0.000 2.033 268 E HA -0.084 4.266 4.350 -0.000 0.000 0.189 268 E C 2.387 179.023 176.600 0.060 0.000 0.979 268 E CA 1.202 57.621 56.400 0.031 0.000 0.802 268 E CB -0.527 29.194 29.700 0.035 0.000 0.763 268 E HN 0.422 nan 8.360 nan 0.000 0.449 269 T N 0.062 114.666 114.554 0.084 0.000 2.915 269 T HA -0.027 4.323 4.350 -0.000 0.000 0.269 269 T C 2.150 176.971 174.700 0.202 0.000 1.071 269 T CA 0.536 62.734 62.100 0.165 0.000 1.132 269 T CB -0.365 68.636 68.868 0.222 0.000 0.878 269 T HN 0.014 nan 8.240 nan 0.000 0.479 270 L N 0.239 121.492 121.223 0.051 0.000 2.275 270 L HA 0.037 4.377 4.340 -0.000 0.000 0.215 270 L C 2.706 179.628 176.870 0.088 0.000 1.119 270 L CA 1.068 55.883 54.840 -0.043 0.000 0.790 270 L CB -0.394 41.538 42.059 -0.212 0.000 0.919 270 L HN 0.267 nan 8.230 nan 0.000 0.443 271 K N -0.047 120.402 120.400 0.082 0.000 2.362 271 K HA -0.070 4.250 4.320 -0.000 0.000 0.200 271 K C 1.837 178.493 176.600 0.092 0.000 1.046 271 K CA 0.791 57.117 56.287 0.064 0.000 0.952 271 K CB 0.044 32.566 32.500 0.036 0.000 0.753 271 K HN 0.344 nan 8.250 nan 0.000 0.466 272 L N 0.055 121.367 121.223 0.149 0.000 2.418 272 L HA 0.053 4.393 4.340 -0.000 0.000 0.218 272 L C 0.353 177.245 176.870 0.036 0.000 1.125 272 L CA 0.021 54.913 54.840 0.086 0.000 0.835 272 L CB -0.066 42.056 42.059 0.104 0.000 0.953 272 L HN -0.006 nan 8.230 nan 0.000 0.454 273 F N 1.045 120.956 119.950 -0.063 0.000 2.389 273 F HA 0.178 4.705 4.527 -0.000 0.000 0.337 273 F C 0.989 176.736 175.800 -0.089 0.000 1.112 273 F CA -0.629 57.316 58.000 -0.091 0.000 1.192 273 F CB 0.471 39.382 39.000 -0.149 0.000 1.185 273 F HN -0.138 nan 8.300 nan 0.000 0.552 274 K N 3.147 123.579 120.400 0.053 0.000 2.319 274 K HA 0.117 4.437 4.320 -0.000 0.000 0.265 274 K C 0.258 176.853 176.600 -0.008 0.000 1.000 274 K CA -0.631 55.651 56.287 -0.008 0.000 0.943 274 K CB 0.541 33.011 32.500 -0.049 0.000 0.950 274 K HN 0.700 nan 8.250 nan 0.000 0.485 275 R N 1.794 122.269 120.500 -0.041 0.000 2.484 275 R HA 0.020 4.359 4.340 -0.000 0.000 0.293 275 R C 0.350 176.576 176.300 -0.123 0.000 1.023 275 R CA 1.425 57.486 56.100 -0.067 0.000 1.037 275 R CB -0.301 29.965 30.300 -0.057 0.000 0.951 275 R HN 0.985 nan 8.270 nan 0.000 0.418 276 G N 2.145 110.840 108.800 -0.175 0.000 2.136 276 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.242 276 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.242 276 G C 0.098 174.724 174.900 -0.456 0.000 0.989 276 G CA 0.072 44.982 45.100 -0.316 0.000 0.682 276 G HN 0.925 nan 8.290 nan 0.000 0.522 277 A N -0.855 121.797 122.820 -0.279 0.000 2.327 277 A HA 0.768 5.088 4.320 -0.000 0.000 0.255 277 A C -0.161 177.171 177.584 -0.420 0.000 1.099 277 A CA -0.013 51.904 52.037 -0.199 0.000 0.801 277 A CB 0.519 19.570 19.000 0.086 0.000 1.062 277 A HN 0.801 nan 8.150 nan 0.000 0.496 278 Y N -1.097 119.199 120.300 -0.007 0.000 2.485 278 Y HA 0.643 5.193 4.550 -0.000 0.000 0.345 278 Y C -0.045 175.830 175.900 -0.041 0.000 0.998 278 Y CA -0.427 57.651 58.100 -0.036 0.000 1.059 278 Y CB 1.868 40.300 38.460 -0.047 0.000 1.234 278 Y HN 0.437 nan 8.280 nan 0.000 0.461 279 I N 2.843 123.437 120.570 0.040 0.000 2.498 279 I HA 0.489 4.659 4.170 -0.000 0.000 0.290 279 I C -1.250 174.693 176.117 -0.288 0.000 1.032 279 I CA -1.025 60.237 61.300 -0.062 0.000 1.073 279 I CB 1.956 39.926 38.000 -0.050 0.000 1.251 279 I HN 0.229 nan 8.210 nan 0.000 0.426 280 V N 4.859 124.626 119.914 -0.246 0.000 2.448 280 V HA 0.477 4.597 4.120 -0.000 0.000 0.295 280 V C -0.576 175.368 176.094 -0.250 0.000 1.025 280 V CA -0.564 61.548 62.300 -0.313 0.000 0.859 280 V CB 1.767 33.488 31.823 -0.170 0.000 0.988 280 V HN 0.737 nan 8.190 nan 0.000 0.431 281 N N 2.538 121.045 118.700 -0.323 0.000 2.581 281 N HA 0.271 5.011 4.740 -0.000 0.000 0.279 281 N C 0.174 175.643 175.510 -0.069 0.000 1.124 281 N CA -0.053 52.920 53.050 -0.128 0.000 0.833 281 N CB 1.916 40.369 38.487 -0.056 0.000 1.338 281 N HN 0.670 nan 8.380 nan 0.000 0.533 282 T N -0.107 114.447 114.554 0.000 0.000 3.174 282 T HA 0.480 4.830 4.350 -0.000 0.000 0.269 282 T C 1.030 175.771 174.700 0.069 0.000 1.017 282 T CA 0.238 62.370 62.100 0.053 0.000 0.899 282 T CB 0.503 69.425 68.868 0.089 0.000 1.077 282 T HN 0.320 nan 8.240 nan 0.000 0.552 283 A N 2.095 124.949 122.820 0.058 0.000 2.070 283 A HA 0.627 4.947 4.320 -0.000 0.000 0.221 283 A C 0.835 178.450 177.584 0.052 0.000 1.603 283 A CA 0.052 52.124 52.037 0.059 0.000 0.639 283 A CB 0.388 19.423 19.000 0.058 0.000 1.235 283 A HN 0.321 nan 8.150 nan 0.000 0.518 284 R N -1.939 118.604 120.500 0.071 0.000 2.626 284 R HA 0.366 4.706 4.340 -0.000 0.000 0.274 284 R C 0.901 177.296 176.300 0.158 0.000 1.031 284 R CA 0.121 56.274 56.100 0.087 0.000 0.898 284 R CB 1.161 31.504 30.300 0.071 0.000 1.222 284 R HN 0.436 nan 8.270 nan 0.000 0.455 285 G N 1.467 110.391 108.800 0.207 0.000 2.440 285 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 285 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 285 G C 1.044 176.117 174.900 0.288 0.000 1.154 285 G CA 0.562 45.849 45.100 0.311 0.000 0.767 285 G HN 0.425 nan 8.290 nan 0.000 0.552 286 K N -0.036 120.481 120.400 0.194 0.000 2.555 286 K HA 0.212 4.532 4.320 -0.000 0.000 0.193 286 K C 2.191 178.901 176.600 0.184 0.000 1.032 286 K CA -0.141 56.216 56.287 0.117 0.000 1.004 286 K CB -0.172 32.239 32.500 -0.148 0.000 0.804 286 K HN 0.311 nan 8.250 nan 0.000 0.496 287 L N 0.114 121.438 121.223 0.169 0.000 2.265 287 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 287 L C 0.634 177.600 176.870 0.159 0.000 1.117 287 L CA 0.310 55.244 54.840 0.157 0.000 0.782 287 L CB -0.180 41.962 42.059 0.137 0.000 0.914 287 L HN 0.179 nan 8.230 nan 0.000 0.441 288 C N -0.386 119.013 119.300 0.164 0.000 2.417 288 C HA 0.282 4.742 4.460 -0.000 0.000 0.324 288 C C 0.275 175.175 174.990 -0.151 0.000 1.240 288 C CA -1.465 57.593 59.018 0.066 0.000 1.632 288 C CB 1.449 29.299 27.740 0.182 0.000 2.241 288 C HN 0.187 nan 8.230 nan 0.000 0.499 289 D N 1.968 122.111 120.400 -0.428 0.000 2.338 289 D HA 0.041 4.681 4.640 -0.000 0.000 0.255 289 D C 1.294 177.481 176.300 -0.189 0.000 1.237 289 D CA 0.184 53.757 54.000 -0.712 0.000 0.883 289 D CB 0.466 40.957 40.800 -0.514 0.000 1.087 289 D HN 0.581 nan 8.370 nan 0.000 0.485 290 R N 3.258 123.669 120.500 -0.149 0.000 2.115 290 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 290 R C 0.759 177.124 176.300 0.108 0.000 1.133 290 R CA 1.932 57.995 56.100 -0.061 0.000 0.935 290 R CB 0.119 30.198 30.300 -0.369 0.000 0.853 290 R HN 0.501 nan 8.270 nan 0.000 0.433 291 D N -0.344 120.040 120.400 -0.027 0.000 2.183 291 D HA -0.062 4.577 4.640 -0.000 0.000 0.203 291 D C 1.665 177.956 176.300 -0.015 0.000 0.969 291 D CA 1.178 55.173 54.000 -0.009 0.000 0.842 291 D CB -0.149 40.629 40.800 -0.038 0.000 0.957 291 D HN 0.405 nan 8.370 nan 0.000 0.484 292 A N 0.706 123.496 122.820 -0.049 0.000 1.902 292 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 292 A C 2.506 180.027 177.584 -0.105 0.000 1.181 292 A CA 0.998 52.989 52.037 -0.077 0.000 0.623 292 A CB -0.664 18.276 19.000 -0.101 0.000 0.818 292 A HN 0.128 nan 8.150 nan 0.000 0.443 293 V N -0.136 119.710 119.914 -0.113 0.000 2.295 293 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 293 V C 3.085 179.064 176.094 -0.192 0.000 1.049 293 V CA 1.929 64.078 62.300 -0.252 0.000 1.024 293 V CB -1.258 30.258 31.823 -0.511 0.000 0.648 293 V HN 0.617 nan 8.190 nan 0.000 0.447 294 A N -0.167 122.622 122.820 -0.052 0.000 1.892 294 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 294 A C 2.373 179.936 177.584 -0.034 0.000 1.188 294 A CA 2.141 54.171 52.037 -0.012 0.000 0.631 294 A CB -0.579 18.474 19.000 0.088 0.000 0.822 294 A HN 0.498 nan 8.150 nan 0.000 0.447 295 R N -0.848 119.630 120.500 -0.036 0.000 2.081 295 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 295 R C 2.447 178.716 176.300 -0.052 0.000 1.131 295 R CA 1.218 57.295 56.100 -0.037 0.000 0.960 295 R CB -0.440 29.837 30.300 -0.039 0.000 0.856 295 R HN 0.536 nan 8.270 nan 0.000 0.436 296 A N 0.718 123.486 122.820 -0.086 0.000 1.969 296 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 296 A C 2.075 179.614 177.584 -0.075 0.000 1.169 296 A CA 1.039 53.016 52.037 -0.101 0.000 0.635 296 A CB -0.266 18.633 19.000 -0.168 0.000 0.810 296 A HN 0.177 nan 8.150 nan 0.000 0.445 297 L N -1.271 119.915 121.223 -0.061 0.000 2.127 297 L HA -0.079 4.261 4.340 -0.000 0.000 0.203 297 L C 2.491 179.380 176.870 0.031 0.000 1.080 297 L CA 1.130 55.968 54.840 -0.003 0.000 0.768 297 L CB -0.428 41.625 42.059 -0.009 0.000 0.924 297 L HN 0.388 nan 8.230 nan 0.000 0.444 298 E N -0.116 120.084 120.200 0.000 0.000 2.110 298 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 298 E C 2.060 178.668 176.600 0.014 0.000 0.988 298 E CA 1.538 57.941 56.400 0.006 0.000 0.804 298 E CB -0.009 29.688 29.700 -0.006 0.000 0.745 298 E HN 0.433 nan 8.360 nan 0.000 0.458 299 S N -0.912 114.791 115.700 0.004 0.000 2.593 299 S HA 0.153 4.623 4.470 -0.000 0.000 0.217 299 S C 1.539 176.146 174.600 0.012 0.000 0.966 299 S CA 0.331 58.533 58.200 0.003 0.000 0.914 299 S CB 0.456 63.649 63.200 -0.012 0.000 0.776 299 S HN 0.356 nan 8.310 nan 0.000 0.523 300 G N 1.672 110.488 108.800 0.028 0.000 2.153 300 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 300 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 300 G C 1.038 175.932 174.900 -0.010 0.000 0.994 300 G CA 0.414 45.535 45.100 0.036 0.000 0.698 300 G HN 0.452 nan 8.290 nan 0.000 0.521 301 R N -0.923 119.554 120.500 -0.038 0.000 2.100 301 R HA 0.248 4.588 4.340 -0.000 0.000 0.220 301 R C 1.353 177.587 176.300 -0.110 0.000 1.091 301 R CA 0.484 56.545 56.100 -0.065 0.000 0.986 301 R CB -0.040 30.221 30.300 -0.064 0.000 0.888 301 R HN 0.466 nan 8.270 nan 0.000 0.444 302 L N 0.086 121.233 121.223 -0.127 0.000 2.322 302 L HA 0.301 4.641 4.340 -0.000 0.000 0.279 302 L C 0.882 177.647 176.870 -0.175 0.000 1.036 302 L CA -0.375 54.353 54.840 -0.187 0.000 0.807 302 L CB 1.816 43.761 42.059 -0.189 0.000 1.226 302 L HN 0.027 nan 8.230 nan 0.000 0.433 303 A N 2.417 125.024 122.820 -0.355 0.000 2.238 303 A HA 0.542 4.862 4.320 -0.000 0.000 0.210 303 A C 0.702 178.225 177.584 -0.101 0.000 1.179 303 A CA 0.590 52.415 52.037 -0.354 0.000 0.827 303 A CB 0.115 18.638 19.000 -0.795 0.000 0.856 303 A HN 0.813 nan 8.150 nan 0.000 0.488 304 G N -2.151 106.624 108.800 -0.042 0.000 2.411 304 G HA2 0.433 4.393 3.960 -0.000 0.000 0.295 304 G HA3 0.433 4.393 3.960 -0.000 0.000 0.295 304 G C -1.908 173.085 174.900 0.155 0.000 1.542 304 G CA -0.430 44.803 45.100 0.222 0.000 0.814 304 G HN 0.491 nan 8.290 nan 0.000 0.557 305 Y N 0.351 120.632 120.300 -0.031 0.000 2.441 305 Y HA 0.741 5.291 4.550 -0.000 0.000 0.334 305 Y C -0.458 175.330 175.900 -0.186 0.000 1.061 305 Y CA -0.057 57.935 58.100 -0.181 0.000 1.032 305 Y CB 1.947 40.183 38.460 -0.373 0.000 1.266 305 Y HN 1.309 nan 8.280 nan 0.000 0.441 306 A N 3.225 125.616 122.820 -0.715 0.000 2.587 306 A HA 0.998 5.318 4.320 -0.000 0.000 0.293 306 A C -0.679 176.532 177.584 -0.622 0.000 1.087 306 A CA -0.236 51.515 52.037 -0.476 0.000 0.692 306 A CB 1.640 20.508 19.000 -0.221 0.000 1.291 306 A HN 1.661 nan 8.150 nan 0.000 0.407 307 G N -0.387 108.214 108.800 -0.332 0.000 2.320 307 G HA2 0.481 4.441 3.960 -0.000 0.000 0.296 307 G HA3 0.481 4.441 3.960 -0.000 0.000 0.296 307 G C -1.055 173.820 174.900 -0.041 0.000 1.306 307 G CA 0.394 45.381 45.100 -0.188 0.000 0.836 307 G HN 1.105 nan 8.290 nan 0.000 0.517 308 D N -1.594 118.848 120.400 0.070 0.000 2.503 308 D HA 0.196 4.836 4.640 -0.000 0.000 0.218 308 D C 0.735 177.195 176.300 0.267 0.000 1.183 308 D CA 0.529 54.675 54.000 0.244 0.000 0.827 308 D CB 0.492 41.465 40.800 0.288 0.000 1.034 308 D HN 0.941 nan 8.370 nan 0.000 0.510 309 V N -2.290 117.655 119.914 0.052 0.000 2.628 309 V HA 0.886 5.006 4.120 -0.000 0.000 0.306 309 V C -1.395 174.781 176.094 0.137 0.000 1.045 309 V CA -0.794 61.557 62.300 0.086 0.000 0.905 309 V CB 1.344 33.143 31.823 -0.040 0.000 0.997 309 V HN 0.029 nan 8.190 nan 0.000 0.436 310 W N 2.848 124.202 121.300 0.090 0.000 3.029 310 W HA 0.782 5.442 4.660 -0.000 0.000 0.339 310 W C -1.254 175.300 176.519 0.060 0.000 1.198 310 W CA -1.212 56.161 57.345 0.047 0.000 1.148 310 W CB 1.713 31.093 29.460 -0.133 0.000 1.451 310 W HN 0.641 nan 8.180 nan 0.000 0.564 311 F N 4.541 124.576 119.950 0.142 0.000 2.553 311 F HA 0.614 5.141 4.527 -0.000 0.000 0.335 311 F C -2.334 173.536 175.800 0.118 0.000 1.148 311 F CA -2.525 55.526 58.000 0.086 0.000 0.963 311 F CB 1.094 40.112 39.000 0.029 0.000 1.217 311 F HN 0.010 nan 8.300 nan 0.000 0.441 312 P HA 0.369 nan 4.420 nan 0.000 0.297 312 P C -1.696 175.435 177.300 -0.282 0.000 1.307 312 P CA -0.533 62.004 63.100 -0.939 0.000 0.773 312 P CB 1.224 32.439 31.700 -0.808 0.000 1.265 313 Q N -0.210 119.490 119.800 -0.167 0.000 2.356 313 Q HA 0.451 4.791 4.340 -0.000 0.000 0.270 313 Q C -2.132 173.808 176.000 -0.100 0.000 1.058 313 Q CA -1.755 54.001 55.803 -0.079 0.000 0.802 313 Q CB 1.278 30.046 28.738 0.051 0.000 1.303 313 Q HN 0.387 nan 8.270 nan 0.000 0.444 314 P HA 0.137 nan 4.420 nan 0.000 0.271 314 P C -1.081 176.102 177.300 -0.195 0.000 1.218 314 P CA -0.279 62.770 63.100 -0.085 0.000 0.780 314 P CB 0.543 32.273 31.700 0.050 0.000 0.901 315 A N 4.173 126.764 122.820 -0.381 0.000 2.440 315 A HA 0.421 4.741 4.320 -0.000 0.000 0.251 315 A C -1.906 175.546 177.584 -0.219 0.000 1.089 315 A CA -1.052 50.762 52.037 -0.371 0.000 0.779 315 A CB -1.172 17.270 19.000 -0.931 0.000 1.022 315 A HN 0.437 nan 8.150 nan 0.000 0.492 316 P HA 0.033 nan 4.420 nan 0.000 0.268 316 P C 0.604 177.885 177.300 -0.032 0.000 1.208 316 P CA -0.187 62.883 63.100 -0.050 0.000 0.777 316 P CB 0.559 32.241 31.700 -0.030 0.000 0.875 317 K N 1.743 122.123 120.400 -0.033 0.000 2.209 317 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 317 K C 0.765 177.377 176.600 0.020 0.000 1.048 317 K CA 1.728 58.002 56.287 -0.021 0.000 0.940 317 K CB -0.158 32.329 32.500 -0.022 0.000 0.729 317 K HN 0.495 nan 8.250 nan 0.000 0.451 318 D N -0.936 119.482 120.400 0.030 0.000 2.342 318 D HA -0.091 4.548 4.640 -0.000 0.000 0.221 318 D C 0.137 176.487 176.300 0.084 0.000 1.101 318 D CA -0.270 53.756 54.000 0.044 0.000 0.837 318 D CB -0.535 40.270 40.800 0.008 0.000 0.938 318 D HN 0.154 nan 8.370 nan 0.000 0.508 319 H N 2.345 121.427 119.070 0.019 0.000 2.964 319 H HA 0.028 4.584 4.556 -0.000 0.000 0.328 319 H C -1.319 174.092 175.328 0.139 0.000 1.030 319 H CA -0.921 55.160 56.048 0.055 0.000 1.445 319 H CB 1.473 31.292 29.762 0.095 0.000 1.449 319 H HN -0.061 nan 8.280 nan 0.000 0.581 320 P HA -0.166 nan 4.420 nan 0.000 0.219 320 P C 1.156 178.740 177.300 0.473 0.000 1.146 320 P CA 1.042 64.275 63.100 0.222 0.000 0.808 320 P CB -0.052 31.695 31.700 0.078 0.000 0.779 321 W N 1.015 122.586 121.300 0.452 0.000 2.525 321 W HA 0.072 4.732 4.660 0.000 0.000 0.259 321 W C 2.404 179.055 176.519 0.220 0.000 1.253 321 W CA 0.241 57.713 57.345 0.212 0.000 1.262 321 W CB -1.235 28.224 29.460 -0.001 0.000 1.122 321 W HN 0.052 nan 8.180 nan 0.000 0.607 322 R N -0.628 120.224 120.500 0.587 0.000 2.092 322 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 322 R C 1.890 178.334 176.300 0.240 0.000 1.119 322 R CA 1.999 58.365 56.100 0.444 0.000 0.970 322 R CB -0.712 29.788 30.300 0.334 0.000 0.864 322 R HN 0.189 nan 8.270 nan 0.000 0.440 323 T N -2.540 112.133 114.554 0.200 0.000 3.043 323 T HA 0.223 4.573 4.350 -0.000 0.000 0.272 323 T C 0.831 175.565 174.700 0.057 0.000 0.990 323 T CA -0.529 61.630 62.100 0.098 0.000 0.897 323 T CB 0.074 68.984 68.868 0.070 0.000 1.111 323 T HN 0.066 nan 8.240 nan 0.000 0.529 324 M N 1.142 120.791 119.600 0.083 0.000 2.250 324 M HA 0.403 4.883 4.480 -0.000 0.000 0.325 324 M C -2.604 173.675 176.300 -0.035 0.000 1.084 324 M CA -1.549 53.767 55.300 0.027 0.000 1.161 324 M CB -0.580 32.041 32.600 0.036 0.000 1.481 324 M HN -0.232 nan 8.290 nan 0.000 0.449 325 P HA 0.043 nan 4.420 nan 0.000 0.269 325 P C -1.148 176.080 177.300 -0.120 0.000 1.209 325 P CA 0.362 63.324 63.100 -0.231 0.000 0.776 325 P CB -0.068 31.486 31.700 -0.244 0.000 0.876 326 Y N -1.325 118.951 120.300 -0.041 0.000 3.389 326 Y HA -0.271 4.279 4.550 -0.000 0.000 0.213 326 Y C 0.685 176.600 175.900 0.025 0.000 1.272 326 Y CA 0.690 58.783 58.100 -0.010 0.000 1.444 326 Y CB -2.816 35.642 38.460 -0.004 0.000 1.445 326 Y HN 0.487 nan 8.280 nan 0.000 0.583 327 N N -0.096 118.658 118.700 0.089 0.000 2.492 327 N HA 0.658 5.398 4.740 -0.000 0.000 0.289 327 N C 0.710 176.254 175.510 0.057 0.000 1.133 327 N CA -0.220 52.869 53.050 0.066 0.000 0.961 327 N CB 2.070 40.576 38.487 0.032 0.000 1.186 327 N HN 0.228 nan 8.380 nan 0.000 0.493 328 G N 1.114 109.927 108.800 0.022 0.000 4.331 328 G HA2 0.209 4.169 3.960 -0.000 0.000 0.299 328 G HA3 0.209 4.169 3.960 -0.000 0.000 0.299 328 G C -0.135 174.763 174.900 -0.003 0.000 1.158 328 G CA -0.453 44.651 45.100 0.007 0.000 0.916 328 G HN 0.389 nan 8.290 nan 0.000 0.553 329 M N 1.818 121.432 119.600 0.024 0.000 2.245 329 M HA 0.337 4.817 4.480 -0.000 0.000 0.330 329 M C 0.770 177.188 176.300 0.196 0.000 1.098 329 M CA 0.194 55.530 55.300 0.061 0.000 1.172 329 M CB 0.440 33.077 32.600 0.062 0.000 1.467 329 M HN 0.305 nan 8.290 nan 0.000 0.454 330 T N -0.108 114.625 114.554 0.299 0.000 2.896 330 T HA 0.749 5.099 4.350 -0.000 0.000 0.297 330 T C -2.864 172.176 174.700 0.568 0.000 1.108 330 T CA -1.916 60.392 62.100 0.348 0.000 1.004 330 T CB 1.924 70.972 68.868 0.300 0.000 1.159 330 T HN 0.276 nan 8.240 nan 0.000 0.499 331 P HA 0.110 nan 4.420 nan 0.000 0.272 331 P C -0.444 177.087 177.300 0.385 0.000 1.254 331 P CA -0.351 62.917 63.100 0.280 0.000 0.795 331 P CB 0.079 31.809 31.700 0.050 0.000 1.022 332 H N 1.889 121.101 119.070 0.237 0.000 3.205 332 H HA 0.181 4.737 4.556 -0.000 0.000 0.262 332 H C 0.721 176.128 175.328 0.132 0.000 1.333 332 H CA -0.140 56.066 56.048 0.264 0.000 1.499 332 H CB -0.500 29.463 29.762 0.335 0.000 1.609 332 H HN 0.329 nan 8.280 nan 0.000 0.498 333 I N 0.827 121.425 120.570 0.046 0.000 4.670 333 I HA 0.056 4.226 4.170 -0.000 0.000 0.339 333 I C 1.627 177.529 176.117 -0.359 0.000 1.310 333 I CA -0.064 61.073 61.300 -0.272 0.000 1.288 333 I CB 0.331 38.242 38.000 -0.149 0.000 1.427 333 I HN 0.313 nan 8.210 nan 0.000 0.494 334 S N 1.850 117.348 115.700 -0.337 0.000 2.383 334 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 334 S C 1.806 176.296 174.600 -0.183 0.000 1.030 334 S CA 1.501 59.409 58.200 -0.486 0.000 1.002 334 S CB -1.163 61.718 63.200 -0.532 0.000 0.829 334 S HN 0.604 nan 8.310 nan 0.000 0.467 335 G N -0.486 108.265 108.800 -0.082 0.000 3.284 335 G HA2 0.273 4.233 3.960 -0.000 0.000 0.236 335 G HA3 0.273 4.233 3.960 -0.000 0.000 0.236 335 G C 0.613 175.456 174.900 -0.094 0.000 1.158 335 G CA 0.397 45.543 45.100 0.078 0.000 0.774 335 G HN 0.510 nan 8.290 nan 0.000 0.545 336 T N 1.315 115.568 114.554 -0.502 0.000 3.331 336 T HA 0.260 4.609 4.350 -0.000 0.000 0.282 336 T C 1.183 175.750 174.700 -0.222 0.000 1.010 336 T CA 0.115 61.957 62.100 -0.430 0.000 0.928 336 T CB -0.563 67.766 68.868 -0.898 0.000 1.154 336 T HN 0.328 nan 8.240 nan 0.000 0.516 337 T N -0.163 114.305 114.554 -0.142 0.000 2.802 337 T HA 0.273 4.623 4.350 -0.000 0.000 0.305 337 T C 1.767 176.404 174.700 -0.104 0.000 1.053 337 T CA -0.595 61.453 62.100 -0.088 0.000 1.058 337 T CB 0.538 69.383 68.868 -0.038 0.000 0.988 337 T HN 0.193 nan 8.240 nan 0.000 0.539 338 L N 0.643 121.812 121.223 -0.090 0.000 2.079 338 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 338 L C 3.140 179.926 176.870 -0.140 0.000 1.081 338 L CA 1.686 56.451 54.840 -0.124 0.000 0.752 338 L CB -1.256 40.738 42.059 -0.109 0.000 0.896 338 L HN 0.848 nan 8.230 nan 0.000 0.433 339 T N -0.155 114.345 114.554 -0.090 0.000 2.674 339 T HA -0.169 4.181 4.350 -0.000 0.000 0.265 339 T C 2.040 176.697 174.700 -0.072 0.000 1.039 339 T CA 1.395 63.459 62.100 -0.060 0.000 1.150 339 T CB -0.311 68.546 68.868 -0.017 0.000 0.864 339 T HN 0.448 nan 8.240 nan 0.000 0.427 340 A N 1.413 124.194 122.820 -0.065 0.000 1.902 340 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 340 A C 2.302 179.690 177.584 -0.326 0.000 1.181 340 A CA 1.622 53.637 52.037 -0.037 0.000 0.623 340 A CB -0.746 18.296 19.000 0.069 0.000 0.818 340 A HN 0.571 nan 8.150 nan 0.000 0.443 341 Q N -0.612 118.854 119.800 -0.555 0.000 2.112 341 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 341 Q C 2.440 178.009 176.000 -0.718 0.000 0.987 341 Q CA 1.568 56.769 55.803 -1.003 0.000 0.858 341 Q CB -0.435 27.951 28.738 -0.587 0.000 0.905 341 Q HN 0.705 nan 8.270 nan 0.000 0.420 342 A N 1.234 123.822 122.820 -0.387 0.000 1.902 342 A HA -0.204 4.115 4.320 -0.000 0.000 0.217 342 A C 2.025 179.593 177.584 -0.026 0.000 1.181 342 A CA 1.384 53.315 52.037 -0.177 0.000 0.623 342 A CB -0.380 18.631 19.000 0.018 0.000 0.818 342 A HN 0.214 nan 8.150 nan 0.000 0.443 343 R N -1.324 119.162 120.500 -0.022 0.000 2.062 343 R HA -0.134 4.206 4.340 -0.000 0.000 0.231 343 R C 2.262 178.649 176.300 0.145 0.000 1.136 343 R CA 1.785 57.949 56.100 0.108 0.000 0.948 343 R CB -0.674 29.735 30.300 0.182 0.000 0.845 343 R HN 0.843 nan 8.270 nan 0.000 0.430 344 Y N -0.506 119.836 120.300 0.070 0.000 2.373 344 Y HA 0.172 4.722 4.550 -0.000 0.000 0.293 344 Y C 2.034 177.930 175.900 -0.007 0.000 1.129 344 Y CA 0.180 58.298 58.100 0.029 0.000 1.226 344 Y CB -0.691 37.790 38.460 0.036 0.000 1.000 344 Y HN -0.055 nan 8.280 nan 0.000 0.549 345 A N 1.309 124.144 122.820 0.025 0.000 1.929 345 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 345 A C 2.485 180.161 177.584 0.154 0.000 1.176 345 A CA 1.607 53.642 52.037 -0.003 0.000 0.628 345 A CB -1.235 17.516 19.000 -0.415 0.000 0.816 345 A HN 0.620 nan 8.150 nan 0.000 0.444 346 A N -0.440 122.522 122.820 0.237 0.000 1.897 346 A HA 0.191 4.511 4.320 -0.000 0.000 0.215 346 A C 2.374 180.037 177.584 0.131 0.000 1.181 346 A CA 1.745 53.928 52.037 0.243 0.000 0.620 346 A CB -1.275 17.864 19.000 0.230 0.000 0.821 346 A HN 0.665 nan 8.150 nan 0.000 0.443 347 G N -1.225 107.639 108.800 0.106 0.000 2.408 347 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.217 347 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.217 347 G C 1.543 176.403 174.900 -0.066 0.000 1.150 347 G CA 1.584 46.684 45.100 -0.000 0.000 0.776 347 G HN 0.414 nan 8.290 nan 0.000 0.542 348 T N 0.411 114.962 114.554 -0.005 0.000 2.708 348 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 348 T C 2.358 177.060 174.700 0.004 0.000 1.037 348 T CA 1.526 63.619 62.100 -0.012 0.000 1.146 348 T CB -0.120 68.770 68.868 0.038 0.000 0.865 348 T HN 0.380 nan 8.240 nan 0.000 0.435 349 R N 1.142 121.659 120.500 0.027 0.000 2.073 349 R HA -0.107 4.232 4.340 -0.000 0.000 0.234 349 R C 2.396 178.672 176.300 -0.040 0.000 1.134 349 R CA 1.946 58.027 56.100 -0.031 0.000 0.952 349 R CB -0.305 29.965 30.300 -0.049 0.000 0.850 349 R HN 0.516 nan 8.270 nan 0.000 0.433 350 E N 0.383 120.590 120.200 0.010 0.000 2.065 350 E HA -0.255 4.095 4.350 -0.000 0.000 0.201 350 E C 1.953 178.605 176.600 0.087 0.000 1.016 350 E CA 2.125 58.563 56.400 0.063 0.000 0.818 350 E CB -0.193 29.593 29.700 0.142 0.000 0.749 350 E HN 0.513 nan 8.360 nan 0.000 0.453 351 I N 0.779 121.383 120.570 0.056 0.000 2.179 351 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 351 I C 2.577 178.716 176.117 0.036 0.000 1.088 351 I CA 0.902 62.234 61.300 0.053 0.000 1.357 351 I CB -0.258 37.714 38.000 -0.047 0.000 1.051 351 I HN 0.227 nan 8.210 nan 0.000 0.409 352 L N 0.314 121.542 121.223 0.009 0.000 2.046 352 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 352 L C 2.537 179.514 176.870 0.178 0.000 1.077 352 L CA 1.539 56.384 54.840 0.008 0.000 0.747 352 L CB -0.600 41.563 42.059 0.173 0.000 0.896 352 L HN 0.260 nan 8.230 nan 0.000 0.432 353 E N -0.685 119.640 120.200 0.209 0.000 2.058 353 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 353 E C 2.335 179.070 176.600 0.224 0.000 0.997 353 E CA 1.680 58.245 56.400 0.275 0.000 0.801 353 E CB -0.223 29.543 29.700 0.111 0.000 0.746 353 E HN 0.527 nan 8.360 nan 0.000 0.450 354 C N 0.445 119.840 119.300 0.159 0.000 2.413 354 C HA -0.169 4.291 4.460 -0.000 0.000 0.277 354 C C 2.414 177.486 174.990 0.136 0.000 1.228 354 C CA 0.618 59.720 59.018 0.139 0.000 1.731 354 C CB -0.994 26.828 27.740 0.137 0.000 2.042 354 C HN 0.442 nan 8.230 nan 0.000 0.468 355 F N 0.964 120.880 119.950 -0.058 0.000 2.046 355 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 355 F C 1.973 177.716 175.800 -0.095 0.000 1.123 355 F CA 1.852 59.759 58.000 -0.155 0.000 1.199 355 F CB -0.651 38.133 39.000 -0.361 0.000 0.972 355 F HN 0.157 nan 8.300 nan 0.000 0.474 356 F N 0.821 120.834 119.950 0.104 0.000 2.293 356 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 356 F C 2.214 178.020 175.800 0.009 0.000 1.086 356 F CA 1.333 59.346 58.000 0.020 0.000 1.375 356 F CB -0.910 38.194 39.000 0.175 0.000 1.045 356 F HN 0.159 nan 8.300 nan 0.000 0.516 357 E N -1.074 119.250 120.200 0.207 0.000 2.474 357 E HA 0.214 4.564 4.350 -0.000 0.000 0.195 357 E C 1.671 178.305 176.600 0.057 0.000 1.039 357 E CA 0.410 56.891 56.400 0.134 0.000 0.881 357 E CB 0.025 29.813 29.700 0.146 0.000 0.970 357 E HN 0.336 nan 8.360 nan 0.000 0.486 358 G N 2.423 111.223 108.800 0.000 0.000 2.153 358 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.252 358 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.252 358 G C 0.138 175.044 174.900 0.010 0.000 0.994 358 G CA 0.202 45.287 45.100 -0.025 0.000 0.698 358 G HN 0.155 nan 8.290 nan 0.000 0.521 359 R N 0.459 120.982 120.500 0.038 0.000 2.459 359 R HA 0.454 4.794 4.340 -0.000 0.000 0.281 359 R C -2.324 174.011 176.300 0.057 0.000 1.050 359 R CA -1.732 54.397 56.100 0.048 0.000 1.055 359 R CB 0.556 30.893 30.300 0.062 0.000 1.045 359 R HN 0.080 nan 8.270 nan 0.000 0.495 360 P HA 0.042 nan 4.420 nan 0.000 0.268 360 P C -0.342 177.004 177.300 0.076 0.000 1.204 360 P CA 0.206 63.340 63.100 0.056 0.000 0.768 360 P CB 0.432 32.154 31.700 0.038 0.000 0.842 361 I N 3.061 123.688 120.570 0.096 0.000 2.519 361 I HA 0.147 4.317 4.170 -0.000 0.000 0.287 361 I C 1.327 177.491 176.117 0.079 0.000 1.047 361 I CA -0.571 60.811 61.300 0.136 0.000 1.381 361 I CB 0.425 38.527 38.000 0.170 0.000 1.417 361 I HN 0.218 nan 8.210 nan 0.000 0.540 362 R N 4.145 124.653 120.500 0.012 0.000 2.619 362 R HA -0.098 4.242 4.340 -0.000 0.000 0.268 362 R C 0.432 176.663 176.300 -0.115 0.000 0.990 362 R CA -0.160 55.843 56.100 -0.162 0.000 1.092 362 R CB 0.255 30.203 30.300 -0.587 0.000 0.935 362 R HN 0.588 nan 8.270 nan 0.000 0.415 363 D N 2.484 122.834 120.400 -0.084 0.000 2.149 363 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 363 D C 1.752 178.035 176.300 -0.028 0.000 0.990 363 D CA 1.532 55.513 54.000 -0.032 0.000 0.839 363 D CB 0.062 40.849 40.800 -0.023 0.000 0.948 363 D HN 0.641 nan 8.370 nan 0.000 0.460 364 E N 0.177 120.321 120.200 -0.093 0.000 2.265 364 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 364 E C 1.387 178.043 176.600 0.093 0.000 0.996 364 E CA 0.798 57.180 56.400 -0.029 0.000 0.832 364 E CB -0.532 29.141 29.700 -0.044 0.000 0.756 364 E HN 0.388 nan 8.360 nan 0.000 0.491 365 Y N 1.028 121.356 120.300 0.046 0.000 2.519 365 Y HA 0.267 4.817 4.550 -0.000 0.000 0.287 365 Y C 1.324 177.236 175.900 0.020 0.000 1.128 365 Y CA -0.393 57.728 58.100 0.036 0.000 1.282 365 Y CB -0.184 38.301 38.460 0.042 0.000 1.027 365 Y HN -0.089 nan 8.280 nan 0.000 0.551 366 L N 0.506 121.826 121.223 0.163 0.000 2.349 366 L HA 0.078 4.418 4.340 -0.000 0.000 0.275 366 L C 0.829 177.739 176.870 0.066 0.000 1.115 366 L CA -0.226 54.673 54.840 0.098 0.000 0.820 366 L CB 0.867 42.970 42.059 0.073 0.000 1.135 366 L HN 0.007 nan 8.230 nan 0.000 0.445 367 I N 2.615 123.211 120.570 0.044 0.000 2.900 367 I HA 0.144 4.313 4.170 -0.000 0.000 0.251 367 I C 0.468 176.598 176.117 0.022 0.000 1.102 367 I CA 0.814 62.131 61.300 0.028 0.000 1.457 367 I CB 0.248 38.254 38.000 0.011 0.000 1.285 367 I HN 0.197 nan 8.210 nan 0.000 0.459 368 V N 1.931 121.856 119.914 0.017 0.000 2.638 368 V HA 0.526 4.646 4.120 -0.000 0.000 0.306 368 V C -0.621 175.487 176.094 0.023 0.000 1.052 368 V CA -0.524 61.786 62.300 0.015 0.000 0.885 368 V CB 2.442 34.268 31.823 0.005 0.000 0.999 368 V HN 0.367 nan 8.190 nan 0.000 0.424 369 Q N 2.312 122.128 119.800 0.027 0.000 2.295 369 Q HA 0.525 4.865 4.340 -0.000 0.000 0.268 369 Q C 0.369 176.389 176.000 0.032 0.000 1.010 369 Q CA 0.081 55.905 55.803 0.036 0.000 0.856 369 Q CB 2.057 30.821 28.738 0.044 0.000 1.349 369 Q HN 1.288 nan 8.270 nan 0.000 0.412 370 G N 1.983 110.804 108.800 0.036 0.000 2.323 370 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.292 370 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.292 370 G C 0.724 175.638 174.900 0.024 0.000 1.040 370 G CA 0.755 45.873 45.100 0.030 0.000 0.942 370 G HN 1.719 nan 8.290 nan 0.000 0.506 371 G N -2.534 106.279 108.800 0.022 0.000 2.160 371 G HA2 0.324 4.284 3.960 -0.000 0.000 0.251 371 G HA3 0.324 4.284 3.960 -0.000 0.000 0.251 371 G C 0.515 175.424 174.900 0.015 0.000 1.008 371 G CA 1.118 46.228 45.100 0.017 0.000 0.724 371 G HN 2.561 nan 8.290 nan 0.000 0.514 372 A N -1.404 121.426 122.820 0.016 0.000 2.612 372 A HA 0.793 5.113 4.320 -0.000 0.000 0.293 372 A C -0.522 177.072 177.584 0.016 0.000 1.075 372 A CA -0.555 51.491 52.037 0.015 0.000 0.680 372 A CB 1.255 20.264 19.000 0.015 0.000 1.279 372 A HN 1.357 nan 8.150 nan 0.000 0.411 373 L N 1.431 122.664 121.223 0.016 0.000 2.453 373 L HA 0.560 4.900 4.340 -0.000 0.000 0.272 373 L C 0.859 177.742 176.870 0.021 0.000 1.182 373 L CA 1.008 55.859 54.840 0.018 0.000 0.858 373 L CB 0.769 42.840 42.059 0.019 0.000 1.120 373 L HN 1.062 nan 8.230 nan 0.000 0.474 374 A N 0.000 122.835 122.820 0.024 0.000 2.254 374 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 374 A CA 0.000 52.053 52.037 0.026 0.000 0.836 374 A CB 0.000 19.019 19.000 0.031 0.000 0.831 374 A HN 0.000 nan 8.150 nan 0.000 0.486