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 5fbp_1_B DATA FIRST_RESID 5 DATA SEQUENCE AFDTNIVTLT RFVMEQGRKA RGTGEMTQLL NSLCTAVKAI STAVRKAGIA DATA SEQUENCE HXXXXXXXXX XXXXXXXKLD VLSNDLVINV LKSSFATCVL VTEEDKNAII DATA SEQUENCE VEPEKRGKYV VCFDPLDGSS NIDCLVSIGT IFGIYRKNST DEPSEKDALQ DATA SEQUENCE PGRNLVAAGY ALYGSATMLV LAMVNGVNCF MLDPAIGEFI LVDRNVKIKK DATA SEQUENCE KGSIYSINEG YAKEFDPAIT EYIQRKKFPP DNSAPYGARY VGSMVADVHR DATA SEQUENCE TLVYGGIFMY PANKKSPKGK LRLLYECNPM AYVMEKAGGL ATTGKEAVLD DATA SEQUENCE IVPTDIHQRA PIILGSPEDV TELLEIYQKH A 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.706 177.584 0.204 0.000 1.274 5 A CA 0.000 52.097 52.037 0.099 0.000 0.836 5 A CB 0.000 19.046 19.000 0.077 0.000 0.831 6 F N 0.029 119.980 119.950 0.002 0.000 2.266 6 F HA -0.267 nan 4.527 nan 0.000 0.394 6 F C -1.761 174.043 175.800 0.006 0.000 1.147 6 F CA 0.044 58.047 58.000 0.004 0.000 1.314 6 F CB 0.100 39.102 39.000 0.003 0.000 1.961 6 F HN 0.014 8.398 8.300 0.140 0.000 0.768 7 D N 4.848 125.301 120.400 0.088 0.000 2.304 7 D HA 0.057 nan 4.640 nan 0.000 0.250 7 D C 0.786 177.140 176.300 0.090 0.000 1.107 7 D CA -0.300 53.755 54.000 0.091 0.000 0.885 7 D CB 1.579 42.394 40.800 0.025 0.000 1.192 7 D HN -0.231 8.104 8.370 -0.059 0.000 0.436 8 T N -0.233 114.412 114.554 0.152 0.000 3.086 8 T HA 0.017 nan 4.350 nan 0.000 0.250 8 T C 0.252 174.999 174.700 0.078 0.000 1.074 8 T CA -0.782 61.411 62.100 0.155 0.000 0.988 8 T CB -0.414 68.562 68.868 0.180 0.000 0.988 8 T HN 0.131 8.449 8.240 0.131 0.000 0.530 9 N N 0.621 119.353 118.700 0.054 0.000 2.687 9 N HA 0.130 nan 4.740 nan 0.000 0.275 9 N C -0.884 174.649 175.510 0.038 0.000 1.789 9 N CA -0.139 52.938 53.050 0.045 0.000 0.806 9 N CB 0.804 39.320 38.487 0.049 0.000 1.256 9 N HN -0.537 8.219 8.380 0.052 -0.344 0.500 10 I N 1.409 121.992 120.570 0.022 0.000 2.662 10 I HA -0.216 nan 4.170 nan 0.000 0.285 10 I C -0.433 175.720 176.117 0.059 0.000 1.161 10 I CA 0.879 62.192 61.300 0.023 0.000 1.415 10 I CB 0.308 38.301 38.000 -0.012 0.000 1.385 10 I HN -0.114 8.102 8.210 0.010 0.000 0.552 11 V N 8.817 128.784 119.914 0.087 0.000 2.320 11 V HA 0.163 nan 4.120 nan 0.000 0.265 11 V C -0.203 176.007 176.094 0.193 0.000 1.048 11 V CA -0.817 61.569 62.300 0.143 0.000 0.865 11 V CB -0.648 31.272 31.823 0.161 0.000 1.043 11 V HN 0.355 8.588 8.190 0.073 0.000 0.474 12 T N 3.866 118.527 114.554 0.178 0.000 2.847 12 T HA 0.536 nan 4.350 nan 0.000 0.279 12 T C 0.555 175.373 174.700 0.196 0.000 0.984 12 T CA -1.324 60.885 62.100 0.180 0.000 0.988 12 T CB 2.050 70.979 68.868 0.103 0.000 1.040 12 T HN -0.149 8.181 8.240 0.149 0.000 0.528 13 L N 1.063 122.300 121.223 0.023 0.000 2.042 13 L HA -0.330 nan 4.340 nan 0.000 0.210 13 L C 1.069 177.882 176.870 -0.095 0.000 1.076 13 L CA 4.277 58.888 54.840 -0.381 0.000 0.749 13 L CB -0.072 41.538 42.059 -0.748 0.000 0.893 13 L HN 0.170 8.457 8.230 0.095 0.000 0.432 14 T N -0.022 114.512 114.554 -0.034 0.000 2.684 14 T HA -0.456 nan 4.350 nan 0.000 0.267 14 T C 1.983 176.707 174.700 0.040 0.000 1.036 14 T CA 4.925 67.021 62.100 -0.006 0.000 1.148 14 T CB -0.850 68.019 68.868 0.002 0.000 0.863 14 T HN 0.055 8.278 8.240 -0.028 0.000 0.436 15 R N 1.695 122.244 120.500 0.081 0.000 2.081 15 R HA -0.324 nan 4.340 nan 0.000 0.235 15 R C 1.517 177.888 176.300 0.119 0.000 1.131 15 R CA 3.260 59.415 56.100 0.091 0.000 0.960 15 R CB -0.205 30.159 30.300 0.107 0.000 0.856 15 R HN -0.540 7.782 8.270 0.087 0.000 0.436 16 F N 0.061 120.048 119.950 0.060 0.000 2.075 16 F HA -0.376 nan 4.527 nan 0.000 0.297 16 F C 1.792 177.622 175.800 0.049 0.000 1.113 16 F CA 4.021 62.079 58.000 0.096 0.000 1.218 16 F CB 0.162 39.301 39.000 0.231 0.000 0.984 16 F HN -0.218 8.288 8.300 0.344 0.000 0.472 17 V N -0.497 119.464 119.914 0.078 0.000 2.407 17 V HA -0.554 nan 4.120 nan 0.000 0.248 17 V C 2.028 178.069 176.094 -0.089 0.000 1.055 17 V CA 4.752 67.037 62.300 -0.025 0.000 1.049 17 V CB -0.904 30.936 31.823 0.029 0.000 0.662 17 V HN 0.021 8.347 8.190 0.226 0.000 0.455 18 M N -0.747 118.821 119.600 -0.053 0.000 2.067 18 M HA -0.519 nan 4.480 nan 0.000 0.260 18 M C 2.158 178.410 176.300 -0.080 0.000 1.069 18 M CA 4.450 59.721 55.300 -0.048 0.000 1.117 18 M CB -0.544 32.044 32.600 -0.020 0.000 1.334 18 M HN 0.065 8.340 8.290 -0.017 0.005 0.407 19 E N -2.089 118.048 120.200 -0.106 0.000 2.267 19 E HA -0.372 nan 4.350 nan 0.000 0.197 19 E C 3.052 179.545 176.600 -0.178 0.000 0.998 19 E CA 2.775 59.102 56.400 -0.122 0.000 0.830 19 E CB -0.469 29.166 29.700 -0.108 0.000 0.751 19 E HN 0.062 8.371 8.360 -0.085 0.000 0.491 20 Q N -1.249 118.396 119.800 -0.258 0.000 2.107 20 Q HA -0.025 nan 4.340 nan 0.000 0.195 20 Q C 2.860 178.797 176.000 -0.105 0.000 0.964 20 Q CA 1.379 57.056 55.803 -0.211 0.000 0.833 20 Q CB -0.222 28.352 28.738 -0.273 0.000 0.910 20 Q HN -0.296 7.668 8.270 -0.318 0.115 0.465 21 G N -0.600 108.150 108.800 -0.083 0.000 2.462 21 G HA2 -0.381 nan 3.960 nan 0.000 0.220 21 G HA3 -0.381 nan 3.960 nan 0.000 0.220 21 G C 1.104 175.990 174.900 -0.022 0.000 1.121 21 G CA 1.846 46.927 45.100 -0.033 0.000 0.758 21 G HN 0.524 8.640 8.290 -0.110 0.107 0.559 22 R N 1.692 122.172 120.500 -0.034 0.000 2.073 22 R HA -0.150 nan 4.340 nan 0.000 0.229 22 R C 2.437 178.724 176.300 -0.021 0.000 1.120 22 R CA 2.260 58.346 56.100 -0.022 0.000 0.967 22 R CB -0.204 30.080 30.300 -0.025 0.000 0.862 22 R HN 0.216 8.440 8.270 -0.050 0.016 0.436 23 K N -0.298 120.083 120.400 -0.033 0.000 2.442 23 K HA -0.103 nan 4.320 nan 0.000 0.198 23 K C 0.917 177.509 176.600 -0.014 0.000 1.042 23 K CA 2.328 58.600 56.287 -0.025 0.000 0.958 23 K CB -0.485 31.994 32.500 -0.036 0.000 0.766 23 K HN -0.248 7.880 8.250 -0.049 0.093 0.474 24 A N -1.748 121.065 122.820 -0.010 0.000 2.348 24 A HA 0.083 nan 4.320 nan 0.000 0.224 24 A C -0.667 176.923 177.584 0.010 0.000 1.227 24 A CA -0.815 51.224 52.037 0.004 0.000 0.885 24 A CB 0.523 19.529 19.000 0.010 0.000 0.933 24 A HN -0.344 7.636 8.150 -0.017 0.159 0.506 25 R N -2.818 117.686 120.500 0.006 0.000 3.422 25 R HA -0.297 nan 4.340 nan 0.000 0.267 25 R C 0.027 176.337 176.300 0.016 0.000 1.074 25 R CA 0.022 56.127 56.100 0.009 0.000 0.718 25 R CB -1.695 28.610 30.300 0.007 0.000 1.157 25 R HN -0.414 7.745 8.270 -0.000 0.111 0.440 26 G N -0.814 107.999 108.800 0.023 0.000 2.507 26 G HA2 0.119 nan 3.960 nan 0.000 0.271 26 G HA3 0.119 nan 3.960 nan 0.000 0.271 26 G C -0.605 174.317 174.900 0.036 0.000 1.189 26 G CA -0.554 44.570 45.100 0.040 0.000 0.859 26 G HN -0.528 7.771 8.290 0.016 0.000 0.542 27 T N -4.465 110.117 114.554 0.046 0.000 3.163 27 T HA -0.044 nan 4.350 nan 0.000 0.260 27 T C 1.082 175.807 174.700 0.042 0.000 1.156 27 T CA 0.405 62.526 62.100 0.036 0.000 1.072 27 T CB -0.529 68.356 68.868 0.028 0.000 0.937 27 T HN 0.446 8.721 8.240 0.060 0.000 0.528 28 G N 1.340 110.169 108.800 0.049 0.000 2.253 28 G HA2 -0.407 nan 3.960 nan 0.000 0.251 28 G HA3 -0.407 nan 3.960 nan 0.000 0.251 28 G C 0.780 175.721 174.900 0.068 0.000 0.998 28 G CA 0.324 45.449 45.100 0.042 0.000 0.621 28 G HN -0.022 8.232 8.290 0.051 0.067 0.524 29 E N 1.402 121.672 120.200 0.118 0.000 2.085 29 E HA -0.422 nan 4.350 nan 0.000 0.194 29 E C 1.078 177.777 176.600 0.166 0.000 0.994 29 E CA 2.678 59.191 56.400 0.190 0.000 0.801 29 E CB -0.159 29.720 29.700 0.298 0.000 0.743 29 E HN -0.430 7.887 8.360 0.113 0.110 0.453 30 M N -1.395 118.274 119.600 0.114 0.000 2.132 30 M HA -0.252 nan 4.480 nan 0.000 0.263 30 M C 1.219 177.472 176.300 -0.079 0.000 1.065 30 M CA 3.662 58.908 55.300 -0.090 0.000 1.122 30 M CB -0.808 31.736 32.600 -0.093 0.000 1.365 30 M HN 0.203 8.588 8.290 0.158 0.000 0.411 31 T N 1.329 115.866 114.554 -0.029 0.000 2.720 31 T HA -0.383 nan 4.350 nan 0.000 0.268 31 T C 2.474 177.150 174.700 -0.040 0.000 1.037 31 T CA 4.647 66.725 62.100 -0.037 0.000 1.144 31 T CB -0.894 67.966 68.868 -0.014 0.000 0.864 31 T HN -0.007 8.233 8.240 0.001 0.000 0.444 32 Q N 1.685 121.481 119.800 -0.007 0.000 2.046 32 Q HA -0.289 nan 4.340 nan 0.000 0.200 32 Q C 2.207 178.188 176.000 -0.031 0.000 0.975 32 Q CA 3.378 59.185 55.803 0.006 0.000 0.836 32 Q CB -0.294 28.481 28.738 0.062 0.000 0.896 32 Q HN -0.528 7.740 8.270 0.016 0.011 0.428 33 L N 0.477 121.673 121.223 -0.046 0.000 1.989 33 L HA -0.381 nan 4.340 nan 0.000 0.211 33 L C 1.845 178.606 176.870 -0.182 0.000 1.071 33 L CA 3.351 58.129 54.840 -0.104 0.000 0.749 33 L CB 0.043 42.017 42.059 -0.142 0.000 0.890 33 L HN 0.131 8.350 8.230 -0.018 0.000 0.431 34 L N -3.164 117.940 121.223 -0.198 0.000 2.156 34 L HA -0.435 nan 4.340 nan 0.000 0.208 34 L C 1.992 178.729 176.870 -0.221 0.000 1.095 34 L CA 2.989 57.673 54.840 -0.259 0.000 0.770 34 L CB -0.525 41.396 42.059 -0.229 0.000 0.914 34 L HN 0.226 8.355 8.230 -0.168 0.000 0.439 35 N N -0.215 118.400 118.700 -0.142 0.000 2.120 35 N HA -0.359 nan 4.740 nan 0.000 0.188 35 N C 2.113 177.566 175.510 -0.095 0.000 1.024 35 N CA 3.613 56.605 53.050 -0.096 0.000 0.852 35 N CB -0.073 38.384 38.487 -0.051 0.000 1.003 35 N HN 0.276 8.478 8.380 -0.118 0.106 0.424 36 S N 1.103 116.739 115.700 -0.106 0.000 2.359 36 S HA -0.356 nan 4.470 nan 0.000 0.224 36 S C 1.906 176.412 174.600 -0.157 0.000 1.035 36 S CA 4.123 62.255 58.200 -0.114 0.000 1.018 36 S CB -0.123 63.005 63.200 -0.121 0.000 0.876 36 S HN -0.194 8.055 8.310 -0.101 0.000 0.448 37 L N 1.218 122.301 121.223 -0.234 0.000 2.046 37 L HA -0.267 nan 4.340 nan 0.000 0.208 37 L C 1.382 178.109 176.870 -0.238 0.000 1.077 37 L CA 2.962 57.611 54.840 -0.317 0.000 0.747 37 L CB -0.407 41.343 42.059 -0.515 0.000 0.896 37 L HN -0.502 7.509 8.230 -0.246 0.072 0.432 38 C N -1.338 117.838 119.300 -0.206 0.000 2.413 38 C HA -0.466 nan 4.460 nan 0.000 0.276 38 C C 1.921 176.959 174.990 0.081 0.000 1.248 38 C CA 4.847 63.830 59.018 -0.059 0.000 1.742 38 C CB -2.216 25.512 27.740 -0.020 0.000 2.017 38 C HN 0.332 8.416 8.230 -0.244 0.000 0.481 39 T N 1.365 115.925 114.554 0.010 0.000 2.665 39 T HA -0.427 nan 4.350 nan 0.000 0.268 39 T C 1.565 176.263 174.700 -0.004 0.000 1.035 39 T CA 5.277 67.381 62.100 0.008 0.000 1.151 39 T CB -0.489 68.363 68.868 -0.026 0.000 0.862 39 T HN -0.293 7.930 8.240 -0.030 0.000 0.438 40 A N 0.404 123.196 122.820 -0.046 0.000 1.902 40 A HA -0.232 nan 4.320 nan 0.000 0.217 40 A C 1.771 179.358 177.584 0.006 0.000 1.181 40 A CA 3.206 55.210 52.037 -0.056 0.000 0.623 40 A CB -0.856 18.070 19.000 -0.125 0.000 0.818 40 A HN -0.468 7.634 8.150 -0.080 0.000 0.443 41 V N -0.669 119.286 119.914 0.069 0.000 2.295 41 V HA -0.547 nan 4.120 nan 0.000 0.246 41 V C 2.212 178.458 176.094 0.254 0.000 1.049 41 V CA 4.738 67.178 62.300 0.233 0.000 1.024 41 V CB -0.998 30.967 31.823 0.237 0.000 0.648 41 V HN 0.252 8.453 8.190 0.017 0.000 0.447 42 K N -1.175 119.347 120.400 0.205 0.000 2.097 42 K HA -0.393 nan 4.320 nan 0.000 0.206 42 K C 2.075 178.680 176.600 0.008 0.000 1.049 42 K CA 3.703 60.041 56.287 0.086 0.000 0.933 42 K CB -0.379 32.137 32.500 0.028 0.000 0.717 42 K HN 0.012 8.394 8.250 0.221 0.000 0.442 43 A N -0.394 122.421 122.820 -0.008 0.000 1.902 43 A HA -0.198 nan 4.320 nan 0.000 0.217 43 A C 2.217 179.746 177.584 -0.091 0.000 1.181 43 A CA 3.016 55.026 52.037 -0.046 0.000 0.623 43 A CB -0.773 18.201 19.000 -0.044 0.000 0.818 43 A HN -0.366 7.792 8.150 0.012 0.000 0.443 44 I N -1.988 118.505 120.570 -0.128 0.000 2.353 44 I HA -0.531 nan 4.170 nan 0.000 0.248 44 I C 1.686 177.547 176.117 -0.427 0.000 1.119 44 I CA 3.921 65.058 61.300 -0.272 0.000 1.417 44 I CB -0.250 37.564 38.000 -0.310 0.000 1.078 44 I HN 0.059 8.226 8.210 -0.072 0.000 0.421 45 S N 0.332 115.807 115.700 -0.376 0.000 2.365 45 S HA -0.466 nan 4.470 nan 0.000 0.225 45 S C 2.347 176.864 174.600 -0.138 0.000 1.039 45 S CA 4.383 62.438 58.200 -0.242 0.000 1.033 45 S CB -0.033 63.208 63.200 0.067 0.000 0.887 45 S HN 0.166 8.350 8.310 -0.211 0.000 0.447 46 T N 3.125 117.621 114.554 -0.097 0.000 2.746 46 T HA -0.273 nan 4.350 nan 0.000 0.267 46 T C 1.654 176.307 174.700 -0.078 0.000 1.039 46 T CA 4.343 66.401 62.100 -0.070 0.000 1.142 46 T CB -0.433 68.401 68.868 -0.057 0.000 0.866 46 T HN -0.313 7.874 8.240 -0.089 0.000 0.444 47 A N 0.768 123.527 122.820 -0.101 0.000 1.902 47 A HA -0.177 nan 4.320 nan 0.000 0.217 47 A C 2.496 180.025 177.584 -0.091 0.000 1.181 47 A CA 2.975 54.958 52.037 -0.090 0.000 0.623 47 A CB -0.816 18.125 19.000 -0.099 0.000 0.818 47 A HN -0.420 7.660 8.150 -0.117 0.000 0.443 48 V N -0.354 119.479 119.914 -0.134 0.000 2.427 48 V HA -0.365 nan 4.120 nan 0.000 0.248 48 V C 2.494 178.555 176.094 -0.056 0.000 1.051 48 V CA 3.855 66.092 62.300 -0.105 0.000 1.048 48 V CB -0.858 30.870 31.823 -0.159 0.000 0.666 48 V HN 0.174 8.247 8.190 -0.194 0.000 0.456 49 R N -0.325 120.144 120.500 -0.052 0.000 2.189 49 R HA -0.198 nan 4.340 nan 0.000 0.223 49 R C 0.943 177.229 176.300 -0.023 0.000 1.092 49 R CA 2.465 58.550 56.100 -0.025 0.000 0.989 49 R CB 0.080 30.367 30.300 -0.022 0.000 0.876 49 R HN 0.029 8.168 8.270 -0.073 0.087 0.457 50 K N -2.707 117.675 120.400 -0.030 0.000 2.387 50 K HA 0.158 nan 4.320 nan 0.000 0.203 50 K C 0.009 176.596 176.600 -0.023 0.000 1.030 50 K CA -0.496 55.777 56.287 -0.024 0.000 1.099 50 K CB 0.733 33.217 32.500 -0.026 0.000 0.863 50 K HN -0.635 7.452 8.250 -0.041 0.138 0.529 51 A N 0.344 123.149 122.820 -0.025 0.000 1.986 51 A HA -0.211 nan 4.320 nan 0.000 0.220 51 A C 1.133 178.709 177.584 -0.013 0.000 1.171 51 A CA 2.918 54.942 52.037 -0.021 0.000 0.640 51 A CB -0.891 18.096 19.000 -0.022 0.000 0.811 51 A HN -0.442 7.575 8.150 -0.029 0.116 0.451 52 G N -2.924 105.870 108.800 -0.009 0.000 2.511 52 G HA2 -0.192 nan 3.960 nan 0.000 0.217 52 G HA3 -0.192 nan 3.960 nan 0.000 0.217 52 G C 0.608 175.504 174.900 -0.007 0.000 1.133 52 G CA 0.457 45.553 45.100 -0.006 0.000 0.792 52 G HN 0.116 8.400 8.290 -0.010 0.000 0.539 53 I N 1.360 121.925 120.570 -0.009 0.000 2.500 53 I HA -0.219 nan 4.170 nan 0.000 0.252 53 I C 1.232 177.343 176.117 -0.010 0.000 1.142 53 I CA 1.317 62.611 61.300 -0.009 0.000 1.451 53 I CB 0.358 38.351 38.000 -0.010 0.000 1.093 53 I HN -0.364 7.690 8.210 -0.011 0.150 0.430 54 A N -1.429 121.383 122.820 -0.012 0.000 2.014 54 A HA -0.142 nan 4.320 nan 0.000 0.218 54 A C 0.613 178.191 177.584 -0.010 0.000 1.163 54 A CA 1.899 53.928 52.037 -0.013 0.000 0.652 54 A CB -0.386 18.604 19.000 -0.017 0.000 0.808 54 A HN 0.154 8.150 8.150 -0.013 0.147 0.449 73 L N 1.656 122.878 121.223 -0.001 0.000 2.217 73 L HA -0.065 nan 4.340 nan 0.000 0.211 73 L C 0.173 177.044 176.870 0.002 0.000 1.107 73 L CA 2.203 57.038 54.840 -0.009 0.000 0.783 73 L CB -0.755 41.294 42.059 -0.017 0.000 0.919 73 L HN -0.024 8.206 8.230 -0.000 0.000 0.442 74 D N -1.467 118.942 120.400 0.016 0.000 2.104 74 D HA -0.295 nan 4.640 nan 0.000 0.194 74 D C 2.247 178.567 176.300 0.033 0.000 0.994 74 D CA 3.358 57.378 54.000 0.033 0.000 0.830 74 D CB -1.845 38.976 40.800 0.036 0.000 0.959 74 D HN 0.452 8.831 8.370 0.016 0.000 0.452 75 V N 1.023 120.949 119.914 0.021 0.000 2.261 75 V HA -0.318 nan 4.120 nan 0.000 0.246 75 V C 1.977 178.080 176.094 0.016 0.000 1.047 75 V CA 3.254 65.566 62.300 0.019 0.000 1.015 75 V CB -0.473 31.355 31.823 0.010 0.000 0.642 75 V HN -0.469 7.731 8.190 0.017 0.000 0.446 76 L N -2.544 118.681 121.223 0.004 0.000 2.042 76 L HA -0.546 nan 4.340 nan 0.000 0.210 76 L C 2.146 179.011 176.870 -0.008 0.000 1.076 76 L CA 3.674 58.511 54.840 -0.006 0.000 0.749 76 L CB -0.678 41.371 42.059 -0.015 0.000 0.893 76 L HN 0.142 8.373 8.230 0.002 0.000 0.432 77 S N -0.444 115.254 115.700 -0.004 0.000 2.370 77 S HA -0.464 nan 4.470 nan 0.000 0.226 77 S C 2.019 176.627 174.600 0.013 0.000 1.033 77 S CA 3.896 62.093 58.200 -0.005 0.000 1.011 77 S CB -0.353 62.853 63.200 0.010 0.000 0.852 77 S HN 0.353 8.547 8.310 -0.003 0.114 0.457 78 N N 1.009 119.747 118.700 0.063 0.000 2.043 78 N HA -0.334 nan 4.740 nan 0.000 0.193 78 N C 1.688 177.246 175.510 0.081 0.000 1.037 78 N CA 3.210 56.341 53.050 0.135 0.000 0.851 78 N CB -0.097 38.465 38.487 0.124 0.000 1.027 78 N HN -0.204 8.130 8.380 0.056 0.080 0.422 79 D N -0.101 120.320 120.400 0.036 0.000 2.117 79 D HA -0.264 nan 4.640 nan 0.000 0.197 79 D C 2.470 178.756 176.300 -0.024 0.000 0.987 79 D CA 3.327 57.334 54.000 0.012 0.000 0.829 79 D CB -0.333 40.468 40.800 0.003 0.000 0.961 79 D HN -0.372 8.017 8.370 0.032 0.000 0.460 80 L N 0.179 121.377 121.223 -0.041 0.000 2.017 80 L HA -0.279 nan 4.340 nan 0.000 0.208 80 L C 1.701 178.498 176.870 -0.121 0.000 1.073 80 L CA 3.368 58.166 54.840 -0.070 0.000 0.745 80 L CB -0.139 41.880 42.059 -0.067 0.000 0.894 80 L HN -0.260 7.952 8.230 -0.029 0.000 0.432 81 V N -0.142 119.664 119.914 -0.180 0.000 2.343 81 V HA -0.504 nan 4.120 nan 0.000 0.247 81 V C 2.106 178.009 176.094 -0.318 0.000 1.051 81 V CA 4.790 66.875 62.300 -0.358 0.000 1.036 81 V CB -0.790 30.622 31.823 -0.685 0.000 0.654 81 V HN -0.248 7.859 8.190 -0.138 0.000 0.451 82 I N -0.349 120.130 120.570 -0.152 0.000 2.179 82 I HA -0.671 nan 4.170 nan 0.000 0.242 82 I C 1.563 177.639 176.117 -0.068 0.000 1.088 82 I CA 4.619 65.899 61.300 -0.034 0.000 1.357 82 I CB -0.422 37.621 38.000 0.073 0.000 1.051 82 I HN 0.171 8.331 8.210 -0.084 0.000 0.409 83 N N -0.216 118.440 118.700 -0.073 0.000 2.166 83 N HA -0.238 nan 4.740 nan 0.000 0.186 83 N C 2.639 178.083 175.510 -0.109 0.000 1.019 83 N CA 3.157 56.158 53.050 -0.082 0.000 0.856 83 N CB -0.168 38.279 38.487 -0.067 0.000 0.993 83 N HN -0.175 8.166 8.380 -0.064 0.000 0.426 84 V N -3.265 116.573 119.914 -0.125 0.000 2.591 84 V HA -0.135 nan 4.120 nan 0.000 0.249 84 V C 1.401 177.408 176.094 -0.144 0.000 1.053 84 V CA 3.070 65.291 62.300 -0.130 0.000 1.068 84 V CB -0.921 30.823 31.823 -0.131 0.000 0.689 84 V HN -0.138 7.972 8.190 -0.133 0.000 0.462 85 L N -0.746 120.383 121.223 -0.156 0.000 2.056 85 L HA -0.436 nan 4.340 nan 0.000 0.207 85 L C 2.587 179.390 176.870 -0.110 0.000 1.078 85 L CA 2.984 57.746 54.840 -0.130 0.000 0.749 85 L CB -0.454 41.534 42.059 -0.118 0.000 0.901 85 L HN -0.207 7.919 8.230 -0.174 0.000 0.433 86 K N -1.241 119.089 120.400 -0.117 0.000 2.097 86 K HA -0.342 nan 4.320 nan 0.000 0.206 86 K C 2.931 179.348 176.600 -0.305 0.000 1.049 86 K CA 3.351 59.546 56.287 -0.153 0.000 0.933 86 K CB -0.279 32.147 32.500 -0.123 0.000 0.717 86 K HN 0.065 8.253 8.250 -0.104 0.000 0.442 87 S N -1.187 114.329 115.700 -0.306 0.000 2.607 87 S HA -0.075 nan 4.470 nan 0.000 0.224 87 S C 0.568 174.939 174.600 -0.381 0.000 0.969 87 S CA 2.320 60.247 58.200 -0.455 0.000 0.927 87 S CB -0.441 62.609 63.200 -0.249 0.000 0.772 87 S HN -0.546 7.635 8.310 -0.214 0.000 0.533 88 S N 1.318 116.894 115.700 -0.207 0.000 2.489 88 S HA -0.137 nan 4.470 nan 0.000 0.228 88 S C 0.320 175.021 174.600 0.167 0.000 0.995 88 S CA 1.357 59.547 58.200 -0.017 0.000 0.934 88 S CB 0.847 64.035 63.200 -0.020 0.000 0.771 88 S HN -0.429 7.576 8.310 -0.193 0.189 0.522 89 F N -1.328 118.629 119.950 0.012 0.000 3.074 89 F HA -0.342 nan 4.527 nan 0.000 0.289 89 F C -0.905 174.918 175.800 0.038 0.000 0.863 89 F CA 1.040 59.051 58.000 0.018 0.000 1.121 89 F CB -2.356 36.651 39.000 0.011 0.000 1.169 89 F HN -0.625 7.482 8.300 -0.259 0.037 0.570 90 A N -4.970 117.959 122.820 0.181 0.000 2.508 90 A HA 0.295 nan 4.320 nan 0.000 0.250 90 A C -1.430 176.284 177.584 0.217 0.000 1.208 90 A CA -0.034 52.132 52.037 0.215 0.000 0.960 90 A CB 2.422 21.568 19.000 0.244 0.000 1.099 90 A HN -0.556 7.630 8.150 0.111 0.030 0.542 91 T N -5.321 109.312 114.554 0.131 0.000 2.926 91 T HA 0.722 nan 4.350 nan 0.000 0.289 91 T C -0.006 174.741 174.700 0.078 0.000 1.054 91 T CA -2.138 60.037 62.100 0.126 0.000 1.015 91 T CB 2.968 71.893 68.868 0.095 0.000 1.167 91 T HN -0.448 7.845 8.240 0.088 0.000 0.526 92 C N -3.171 116.175 119.300 0.077 0.000 3.913 92 C HA 0.554 nan 4.460 nan 0.000 0.535 92 C C -1.121 173.900 174.990 0.052 0.000 1.470 92 C CA 0.095 59.144 59.018 0.050 0.000 2.358 92 C CB 1.907 29.666 27.740 0.032 0.000 3.527 92 C HN 0.726 9.017 8.230 0.102 0.000 0.611 93 V N 1.418 121.375 119.914 0.072 0.000 2.638 93 V HA 0.695 nan 4.120 nan 0.000 0.306 93 V C -2.502 173.648 176.094 0.093 0.000 1.052 93 V CA -0.378 61.961 62.300 0.066 0.000 0.885 93 V CB 2.538 34.395 31.823 0.056 0.000 0.999 93 V HN -0.820 7.427 8.190 0.094 0.000 0.424 94 L N 5.313 126.586 121.223 0.084 0.000 2.365 94 L HA 0.854 nan 4.340 nan 0.000 0.273 94 L C -1.593 175.286 176.870 0.014 0.000 1.000 94 L CA -1.152 53.759 54.840 0.117 0.000 0.819 94 L CB 3.044 45.221 42.059 0.196 0.000 1.284 94 L HN 0.685 8.843 8.230 0.061 0.108 0.418 95 V N 3.489 123.354 119.914 -0.082 0.000 2.487 95 V HA 0.458 nan 4.120 nan 0.000 0.298 95 V C -1.382 174.329 176.094 -0.638 0.000 1.028 95 V CA -0.763 61.406 62.300 -0.219 0.000 0.860 95 V CB 3.061 34.831 31.823 -0.087 0.000 0.991 95 V HN 0.493 8.668 8.190 -0.026 0.000 0.427 96 T N 6.380 120.517 114.554 -0.694 0.000 2.932 96 T HA 0.473 nan 4.350 nan 0.000 0.289 96 T C -0.387 173.898 174.700 -0.692 0.000 1.039 96 T CA -1.103 60.392 62.100 -1.007 0.000 1.024 96 T CB 2.530 70.993 68.868 -0.675 0.000 1.090 96 T HN 0.195 8.207 8.240 -0.380 0.000 0.496 97 E N 4.012 123.716 120.200 -0.827 0.000 2.085 97 E HA -0.319 nan 4.350 nan 0.000 0.194 97 E C 0.514 177.023 176.600 -0.151 0.000 0.994 97 E CA 2.678 58.863 56.400 -0.358 0.000 0.801 97 E CB -0.127 29.462 29.700 -0.185 0.000 0.743 97 E HN 0.200 7.981 8.360 -0.965 0.000 0.453 98 E N -2.683 117.424 120.200 -0.155 0.000 2.077 98 E HA -0.192 nan 4.350 nan 0.000 0.193 98 E C -0.564 175.983 176.600 -0.087 0.000 0.989 98 E CA 1.688 58.033 56.400 -0.091 0.000 0.800 98 E CB -0.571 29.102 29.700 -0.044 0.000 0.746 98 E HN 0.332 8.580 8.360 -0.186 0.000 0.452 99 D N -1.225 119.127 120.400 -0.081 0.000 2.198 99 D HA 0.133 nan 4.640 nan 0.000 0.245 99 D C -0.150 176.157 176.300 0.012 0.000 1.079 99 D CA -0.483 53.495 54.000 -0.037 0.000 0.854 99 D CB 1.330 42.114 40.800 -0.026 0.000 1.148 99 D HN -0.329 7.969 8.370 -0.120 0.000 0.456 100 K N 2.788 123.181 120.400 -0.010 0.000 2.097 100 K HA -0.345 nan 4.320 nan 0.000 0.206 100 K C -0.213 176.489 176.600 0.171 0.000 1.049 100 K CA 2.296 58.592 56.287 0.015 0.000 0.933 100 K CB 0.580 33.071 32.500 -0.014 0.000 0.717 100 K HN 0.405 8.640 8.250 -0.025 0.000 0.442 101 N N -4.421 114.341 118.700 0.103 0.000 2.312 101 N HA 0.189 nan 4.740 nan 0.000 0.296 101 N C -1.594 173.943 175.510 0.045 0.000 1.193 101 N CA -0.884 52.213 53.050 0.078 0.000 0.773 101 N CB 1.927 40.439 38.487 0.043 0.000 1.435 101 N HN -0.783 7.602 8.380 0.064 0.033 0.484 102 A N 0.222 123.053 122.820 0.019 0.000 2.498 102 A HA 0.090 nan 4.320 nan 0.000 0.239 102 A C -0.047 177.544 177.584 0.012 0.000 1.068 102 A CA 0.526 52.564 52.037 0.002 0.000 0.766 102 A CB 0.641 19.642 19.000 0.001 0.000 1.003 102 A HN -0.045 8.403 8.150 0.018 -0.287 0.497 103 I N 3.215 123.794 120.570 0.016 0.000 2.315 103 I HA 0.010 nan 4.170 nan 0.000 0.291 103 I C -1.292 174.843 176.117 0.030 0.000 1.006 103 I CA -0.149 61.166 61.300 0.026 0.000 1.265 103 I CB 1.244 39.268 38.000 0.039 0.000 1.387 103 I HN 0.592 8.809 8.210 0.012 0.000 0.475 104 I N 8.348 128.931 120.570 0.022 0.000 2.353 104 I HA 0.148 nan 4.170 nan 0.000 0.293 104 I C -0.772 175.357 176.117 0.019 0.000 0.992 104 I CA -1.045 60.268 61.300 0.022 0.000 1.268 104 I CB 0.825 38.835 38.000 0.016 0.000 1.387 104 I HN 0.048 8.269 8.210 0.019 0.000 0.478 105 V N 8.951 128.877 119.914 0.020 0.000 2.649 105 V HA 0.063 nan 4.120 nan 0.000 0.292 105 V C -0.127 175.973 176.094 0.011 0.000 1.055 105 V CA -1.013 61.294 62.300 0.011 0.000 1.023 105 V CB 0.631 32.460 31.823 0.010 0.000 0.992 105 V HN 0.570 8.671 8.190 0.026 0.105 0.480 106 E N 5.735 125.937 120.200 0.004 0.000 2.608 106 E HA -0.098 nan 4.350 nan 0.000 0.259 106 E C -0.613 176.002 176.600 0.025 0.000 0.951 106 E CA -0.387 56.019 56.400 0.011 0.000 0.945 106 E CB -0.971 28.732 29.700 0.005 0.000 0.916 106 E HN 0.376 8.734 8.360 -0.004 0.000 0.477 107 P HA -0.272 nan 4.420 nan 0.000 0.217 107 P C 1.664 179.000 177.300 0.061 0.000 1.151 107 P CA 2.699 65.822 63.100 0.037 0.000 0.849 107 P CB 0.066 31.783 31.700 0.027 0.000 0.787 108 E N -1.097 119.147 120.200 0.072 0.000 2.150 108 E HA -0.154 nan 4.350 nan 0.000 0.193 108 E C 1.405 178.138 176.600 0.223 0.000 0.985 108 E CA 2.474 58.946 56.400 0.119 0.000 0.814 108 E CB -0.602 29.166 29.700 0.114 0.000 0.752 108 E HN 0.619 8.991 8.360 0.055 0.021 0.466 109 K N -4.105 116.387 120.400 0.154 0.000 2.374 109 K HA 0.100 nan 4.320 nan 0.000 0.196 109 K C -0.723 175.953 176.600 0.127 0.000 1.023 109 K CA -0.536 55.829 56.287 0.131 0.000 1.103 109 K CB 0.850 33.269 32.500 -0.135 0.000 0.848 109 K HN -0.342 7.821 8.250 0.083 0.137 0.528 110 R N -0.857 119.708 120.500 0.109 0.000 2.543 110 R HA -0.186 nan 4.340 nan 0.000 0.277 110 R C 0.080 176.439 176.300 0.098 0.000 1.074 110 R CA 0.784 56.931 56.100 0.079 0.000 1.076 110 R CB 0.623 30.953 30.300 0.048 0.000 0.993 110 R HN -0.887 7.284 8.270 0.101 0.160 0.459 111 G N 2.511 111.356 108.800 0.075 0.000 3.222 111 G HA2 0.475 nan 3.960 nan 0.000 0.263 111 G HA3 0.475 nan 3.960 nan 0.000 0.263 111 G C -1.706 173.179 174.900 -0.025 0.000 1.312 111 G CA -0.687 44.444 45.100 0.051 0.000 0.934 111 G HN 0.005 8.216 8.290 0.065 0.119 0.577 112 K N -2.904 117.402 120.400 -0.156 0.000 2.372 112 K HA 0.263 nan 4.320 nan 0.000 0.200 112 K C -1.036 175.363 176.600 -0.336 0.000 1.022 112 K CA 0.223 56.342 56.287 -0.280 0.000 1.125 112 K CB 1.140 33.407 32.500 -0.389 0.000 0.855 112 K HN 0.260 8.761 8.250 -0.177 -0.357 0.524 113 Y N -1.033 119.297 120.300 0.051 0.000 2.457 113 Y HA 0.468 nan 4.550 nan 0.000 0.333 113 Y C -1.449 174.498 175.900 0.079 0.000 1.119 113 Y CA -0.996 57.143 58.100 0.065 0.000 1.143 113 Y CB 2.802 41.293 38.460 0.052 0.000 1.230 113 Y HN -0.261 8.071 8.280 0.086 0.000 0.469 114 V N 1.190 121.287 119.914 0.305 0.000 2.398 114 V HA 0.551 nan 4.120 nan 0.000 0.286 114 V C -1.474 174.768 176.094 0.247 0.000 1.026 114 V CA -0.587 61.860 62.300 0.246 0.000 0.868 114 V CB 0.542 32.524 31.823 0.265 0.000 0.982 114 V HN 0.579 8.892 8.190 0.384 0.108 0.443 115 V N 6.616 126.653 119.914 0.206 0.000 2.495 115 V HA 0.667 nan 4.120 nan 0.000 0.298 115 V C -1.490 174.745 176.094 0.234 0.000 1.031 115 V CA -1.753 60.667 62.300 0.200 0.000 0.871 115 V CB 2.673 34.607 31.823 0.184 0.000 0.988 115 V HN 0.239 8.544 8.190 0.193 0.000 0.432 116 C N 6.647 126.075 119.300 0.213 0.000 2.322 116 C HA 0.990 nan 4.460 nan 0.000 0.324 116 C C -1.461 173.680 174.990 0.251 0.000 1.284 116 C CA -1.675 57.447 59.018 0.173 0.000 1.606 116 C CB 0.270 28.137 27.740 0.211 0.000 2.251 116 C HN 0.832 9.164 8.230 0.170 0.000 0.502 117 F N 1.824 121.806 119.950 0.055 0.000 2.591 117 F HA 0.639 nan 4.527 nan 0.000 0.309 117 F C -2.883 172.878 175.800 -0.065 0.000 1.098 117 F CA -2.461 55.581 58.000 0.071 0.000 0.937 117 F CB 2.824 41.862 39.000 0.062 0.000 1.250 117 F HN 1.028 9.001 8.300 -0.546 0.000 0.447 118 D N 2.305 122.875 120.400 0.282 0.000 2.412 118 D HA 0.505 nan 4.640 nan 0.000 0.224 118 D C -0.871 175.619 176.300 0.315 0.000 1.093 118 D CA -3.416 50.700 54.000 0.194 0.000 0.850 118 D CB 2.517 43.480 40.800 0.272 0.000 1.046 118 D HN 0.219 8.815 8.370 0.377 0.000 0.507 119 P HA -0.010 nan 4.420 nan 0.000 0.217 119 P C -1.446 175.981 177.300 0.211 0.000 1.154 119 P CA 1.698 64.979 63.100 0.302 0.000 0.841 119 P CB 0.789 32.675 31.700 0.311 0.000 0.788 120 L N -2.476 118.851 121.223 0.174 0.000 2.492 120 L HA 0.246 nan 4.340 nan 0.000 0.259 120 L C -2.794 174.157 176.870 0.135 0.000 1.229 120 L CA -0.510 54.427 54.840 0.162 0.000 0.903 120 L CB 1.447 43.567 42.059 0.102 0.000 1.114 120 L HN -0.809 7.514 8.230 0.156 0.000 0.494 121 D N 5.770 126.256 120.400 0.144 0.000 2.458 121 D HA 0.005 nan 4.640 nan 0.000 0.243 121 D C 0.636 176.989 176.300 0.088 0.000 1.146 121 D CA 0.587 54.652 54.000 0.108 0.000 0.877 121 D CB 1.038 41.890 40.800 0.086 0.000 1.176 121 D HN 0.216 8.688 8.370 0.170 0.000 0.461 122 G N 4.358 113.204 108.800 0.077 0.000 2.371 122 G HA2 -0.452 nan 3.960 nan 0.000 0.299 122 G HA3 -0.452 nan 3.960 nan 0.000 0.299 122 G C 0.603 175.542 174.900 0.064 0.000 1.014 122 G CA 0.650 45.791 45.100 0.068 0.000 1.097 122 G HN 0.745 9.083 8.290 0.080 0.000 0.512 123 S N 0.200 115.938 115.700 0.063 0.000 2.465 123 S HA -0.371 nan 4.470 nan 0.000 0.241 123 S C 1.763 176.388 174.600 0.042 0.000 1.000 123 S CA 2.278 60.509 58.200 0.052 0.000 0.964 123 S CB -0.190 63.037 63.200 0.045 0.000 0.763 123 S HN 0.050 8.399 8.310 0.066 0.000 0.512 124 S N 1.493 117.219 115.700 0.044 0.000 2.481 124 S HA -0.117 nan 4.470 nan 0.000 0.231 124 S C 1.567 176.190 174.600 0.039 0.000 0.996 124 S CA 1.941 60.165 58.200 0.040 0.000 0.942 124 S CB -0.389 62.838 63.200 0.046 0.000 0.768 124 S HN -0.070 8.234 8.310 0.050 0.036 0.520 125 N N 1.988 120.714 118.700 0.042 0.000 2.512 125 N HA -0.053 nan 4.740 nan 0.000 0.183 125 N C 0.853 176.383 175.510 0.033 0.000 1.073 125 N CA 1.839 54.911 53.050 0.038 0.000 0.911 125 N CB -0.070 38.440 38.487 0.037 0.000 0.964 125 N HN -0.215 8.035 8.380 0.047 0.158 0.447 126 I N -0.190 120.400 120.570 0.033 0.000 2.226 126 I HA -0.471 nan 4.170 nan 0.000 0.245 126 I C 1.530 177.659 176.117 0.019 0.000 1.100 126 I CA 4.093 65.408 61.300 0.026 0.000 1.374 126 I CB -0.300 37.711 38.000 0.019 0.000 1.057 126 I HN -0.613 7.453 8.210 0.034 0.164 0.413 127 D N 0.635 121.047 120.400 0.019 0.000 2.228 127 D HA -0.225 nan 4.640 nan 0.000 0.203 127 D C 0.651 176.960 176.300 0.016 0.000 0.988 127 D CA 3.113 57.123 54.000 0.016 0.000 0.864 127 D CB -0.237 40.573 40.800 0.018 0.000 0.928 127 D HN 0.234 8.616 8.370 0.022 0.000 0.469 128 C N -3.508 115.803 119.300 0.019 0.000 2.906 128 C HA 0.261 nan 4.460 nan 0.000 0.274 128 C C -0.112 174.888 174.990 0.016 0.000 1.257 128 C CA -1.106 57.922 59.018 0.017 0.000 1.695 128 C CB 0.183 27.935 27.740 0.020 0.000 1.958 128 C HN -0.587 7.612 8.230 0.021 0.044 0.619 129 L N -1.528 119.705 121.223 0.018 0.000 3.717 129 L HA -0.420 nan 4.340 nan 0.000 0.414 129 L C -0.299 176.584 176.870 0.022 0.000 1.228 129 L CA 0.552 55.404 54.840 0.019 0.000 0.918 129 L CB -2.518 39.550 42.059 0.015 0.000 1.865 129 L HN -0.236 7.802 8.230 0.018 0.204 0.922 130 V N -0.428 119.499 119.914 0.023 0.000 2.498 130 V HA 0.024 nan 4.120 nan 0.000 0.279 130 V C -0.085 176.026 176.094 0.028 0.000 1.048 130 V CA -0.231 62.080 62.300 0.018 0.000 0.967 130 V CB 0.442 32.273 31.823 0.013 0.000 0.988 130 V HN -0.479 7.726 8.190 0.025 0.000 0.473 131 S N 7.198 122.912 115.700 0.023 0.000 2.525 131 S HA 0.011 nan 4.470 nan 0.000 0.285 131 S C -0.770 173.851 174.600 0.035 0.000 1.283 131 S CA 0.807 59.029 58.200 0.038 0.000 1.072 131 S CB 0.324 63.533 63.200 0.014 0.000 0.867 131 S HN 0.180 8.497 8.310 0.011 0.000 0.492 132 I N -2.572 118.053 120.570 0.091 0.000 3.436 132 I HA 0.827 nan 4.170 nan 0.000 0.300 132 I C -1.611 174.572 176.117 0.110 0.000 1.131 132 I CA -2.564 58.794 61.300 0.096 0.000 1.001 132 I CB 3.712 41.792 38.000 0.134 0.000 1.305 132 I HN -0.599 7.702 8.210 0.152 0.000 0.494 133 G N -2.661 106.198 108.800 0.097 0.000 2.645 133 G HA2 0.482 nan 3.960 nan 0.000 0.292 133 G HA3 0.482 nan 3.960 nan 0.000 0.292 133 G C -2.805 172.168 174.900 0.122 0.000 1.415 133 G CA -0.422 44.651 45.100 -0.044 0.000 0.785 133 G HN -0.547 7.812 8.290 0.115 0.000 0.483 134 T N 1.806 116.419 114.554 0.098 0.000 2.807 134 T HA 0.773 nan 4.350 nan 0.000 0.279 134 T C -1.135 173.711 174.700 0.245 0.000 0.993 134 T CA -0.247 61.992 62.100 0.232 0.000 0.970 134 T CB 1.243 70.278 68.868 0.279 0.000 0.950 134 T HN 0.070 8.275 8.240 -0.059 0.000 0.441 135 I N 5.818 126.546 120.570 0.264 0.000 2.474 135 I HA 0.939 nan 4.170 nan 0.000 0.294 135 I C -1.909 174.397 176.117 0.315 0.000 1.005 135 I CA -1.368 60.053 61.300 0.201 0.000 1.113 135 I CB 2.816 40.892 38.000 0.127 0.000 1.289 135 I HN 0.631 9.009 8.210 0.281 0.000 0.436 136 F N 2.483 122.501 119.950 0.114 0.000 2.601 136 F HA 0.895 nan 4.527 nan 0.000 0.309 136 F C -2.175 173.630 175.800 0.009 0.000 1.089 136 F CA -2.448 55.608 58.000 0.092 0.000 0.940 136 F CB 3.044 42.070 39.000 0.044 0.000 1.273 136 F HN 0.881 8.961 8.300 -0.367 0.000 0.450 137 G N -0.579 108.308 108.800 0.144 0.000 2.617 137 G HA2 0.776 nan 3.960 nan 0.000 0.306 137 G HA3 0.776 nan 3.960 nan 0.000 0.306 137 G C -2.882 171.942 174.900 -0.126 0.000 1.360 137 G CA -1.017 44.014 45.100 -0.116 0.000 0.983 137 G HN 0.650 9.085 8.290 0.241 0.000 0.496 138 I N 3.162 123.587 120.570 -0.242 0.000 2.466 138 I HA 0.745 nan 4.170 nan 0.000 0.289 138 I C -1.896 174.099 176.117 -0.203 0.000 1.026 138 I CA -1.174 60.041 61.300 -0.141 0.000 1.078 138 I CB 3.173 41.108 38.000 -0.108 0.000 1.249 138 I HN 0.710 8.717 8.210 -0.338 0.000 0.429 139 Y N 4.945 125.299 120.300 0.090 0.000 2.587 139 Y HA 0.502 nan 4.550 nan 0.000 0.337 139 Y C -1.480 174.557 175.900 0.229 0.000 1.065 139 Y CA -2.070 56.091 58.100 0.101 0.000 1.126 139 Y CB 3.499 41.996 38.460 0.062 0.000 1.279 139 Y HN 1.048 9.351 8.280 0.216 0.107 0.489 140 R N 0.415 121.133 120.500 0.365 0.000 2.428 140 R HA 0.462 nan 4.340 nan 0.000 0.294 140 R C -1.316 175.038 176.300 0.089 0.000 1.000 140 R CA -1.330 54.894 56.100 0.207 0.000 0.960 140 R CB 2.034 32.414 30.300 0.133 0.000 1.076 140 R HN 0.498 8.970 8.270 0.336 0.000 0.475 141 K N 5.700 126.103 120.400 0.004 0.000 2.349 141 K HA -0.092 nan 4.320 nan 0.000 0.288 141 K C -0.818 175.765 176.600 -0.030 0.000 1.058 141 K CA 0.511 56.792 56.287 -0.011 0.000 0.953 141 K CB 0.207 32.695 32.500 -0.021 0.000 0.997 141 K HN 0.548 8.760 8.250 -0.064 0.000 0.477 142 N N 5.390 124.075 118.700 -0.024 0.000 2.415 142 N HA 0.039 nan 4.740 nan 0.000 0.174 142 N C 0.398 175.893 175.510 -0.025 0.000 1.048 142 N CA 0.540 53.576 53.050 -0.023 0.000 0.895 142 N CB 0.563 39.037 38.487 -0.021 0.000 1.036 142 N HN 0.532 8.895 8.380 -0.029 0.000 0.449 143 S N 0.204 115.887 115.700 -0.028 0.000 2.600 143 S HA 0.177 nan 4.470 nan 0.000 0.265 143 S C 0.887 175.474 174.600 -0.021 0.000 1.325 143 S CA -0.060 58.126 58.200 -0.024 0.000 1.002 143 S CB 1.462 64.647 63.200 -0.025 0.000 0.921 143 S HN -0.392 7.900 8.310 -0.031 0.000 0.554 144 T N 0.830 115.373 114.554 -0.018 0.000 3.051 144 T HA 0.037 nan 4.350 nan 0.000 0.255 144 T C -0.582 174.110 174.700 -0.013 0.000 1.085 144 T CA 0.943 63.034 62.100 -0.015 0.000 1.109 144 T CB -0.015 68.845 68.868 -0.013 0.000 0.921 144 T HN 0.439 8.669 8.240 -0.017 0.000 0.488 145 D N 1.190 121.582 120.400 -0.013 0.000 2.356 145 D HA -0.044 nan 4.640 nan 0.000 0.258 145 D C -0.690 175.604 176.300 -0.009 0.000 1.279 145 D CA -1.499 52.494 54.000 -0.011 0.000 1.016 145 D CB 0.331 41.125 40.800 -0.011 0.000 1.107 145 D HN -0.471 7.859 8.370 -0.015 0.031 0.544 146 E N -2.257 117.939 120.200 -0.006 0.000 2.344 146 E HA 0.221 nan 4.350 nan 0.000 0.270 146 E C -1.799 174.799 176.600 -0.003 0.000 1.021 146 E CA -2.029 54.369 56.400 -0.003 0.000 0.887 146 E CB 0.101 29.800 29.700 -0.001 0.000 0.997 146 E HN 0.147 8.503 8.360 -0.006 0.000 0.429 147 P HA -0.172 nan 4.420 nan 0.000 0.260 147 P C -1.435 175.867 177.300 0.003 0.000 1.172 147 P CA 0.900 64.002 63.100 0.003 0.000 0.760 147 P CB -0.032 31.674 31.700 0.010 0.000 0.773 148 S N 4.769 120.469 115.700 -0.000 0.000 2.720 148 S HA 0.277 nan 4.470 nan 0.000 0.287 148 S C 0.558 175.157 174.600 -0.003 0.000 1.168 148 S CA -2.138 56.061 58.200 -0.001 0.000 0.832 148 S CB 2.948 66.145 63.200 -0.006 0.000 1.166 148 S HN 0.325 8.954 8.310 -0.003 -0.320 0.493 149 E N -0.147 120.051 120.200 -0.005 0.000 2.478 149 E HA -0.232 nan 4.350 nan 0.000 0.198 149 E C 0.428 177.014 176.600 -0.023 0.000 1.046 149 E CA 2.236 58.630 56.400 -0.010 0.000 0.870 149 E CB -0.882 28.811 29.700 -0.011 0.000 0.818 149 E HN 0.394 8.753 8.360 -0.002 0.000 0.527 150 K N -1.332 119.052 120.400 -0.026 0.000 2.148 150 K HA -0.223 nan 4.320 nan 0.000 0.204 150 K C 1.923 178.487 176.600 -0.060 0.000 1.050 150 K CA 2.289 58.553 56.287 -0.040 0.000 0.942 150 K CB -0.589 31.892 32.500 -0.031 0.000 0.724 150 K HN -0.301 7.864 8.250 -0.019 0.074 0.446 151 D N -0.927 119.445 120.400 -0.048 0.000 2.218 151 D HA -0.193 nan 4.640 nan 0.000 0.204 151 D C 0.554 176.797 176.300 -0.095 0.000 0.976 151 D CA 2.738 56.702 54.000 -0.061 0.000 0.853 151 D CB -0.273 40.514 40.800 -0.021 0.000 0.939 151 D HN -0.374 7.972 8.370 -0.030 0.006 0.481 152 A N -2.747 120.040 122.820 -0.055 0.000 2.067 152 A HA -0.052 nan 4.320 nan 0.000 0.217 152 A C 0.878 178.388 177.584 -0.123 0.000 1.156 152 A CA 1.460 53.475 52.037 -0.037 0.000 0.683 152 A CB 0.425 19.439 19.000 0.024 0.000 0.808 152 A HN -0.704 7.283 8.150 -0.034 0.142 0.455 153 L N -1.423 119.723 121.223 -0.129 0.000 2.821 153 L HA -0.025 nan 4.340 nan 0.000 0.239 153 L C -0.985 175.778 176.870 -0.179 0.000 1.391 153 L CA -0.887 53.881 54.840 -0.120 0.000 1.231 153 L CB -2.121 39.893 42.059 -0.075 0.000 1.598 153 L HN -0.706 7.286 8.230 -0.111 0.172 0.428 154 Q N 0.266 119.856 119.800 -0.350 0.000 2.222 154 Q HA 0.455 nan 4.340 nan 0.000 0.252 154 Q C -2.010 173.885 176.000 -0.174 0.000 0.926 154 Q CA -3.081 52.498 55.803 -0.374 0.000 0.899 154 Q CB 0.931 29.214 28.738 -0.758 0.000 1.250 154 Q HN -0.453 7.460 8.270 -0.465 0.078 0.441 155 P HA -0.048 nan 4.420 nan 0.000 0.271 155 P C 0.548 177.952 177.300 0.174 0.000 1.218 155 P CA -0.097 63.034 63.100 0.053 0.000 0.780 155 P CB 0.771 32.490 31.700 0.033 0.000 0.901 156 G N 1.711 110.622 108.800 0.184 0.000 2.550 156 G HA2 -0.471 nan 3.960 nan 0.000 0.222 156 G HA3 -0.471 nan 3.960 nan 0.000 0.222 156 G C 1.605 176.626 174.900 0.201 0.000 1.113 156 G CA 2.127 47.342 45.100 0.192 0.000 0.748 156 G HN 0.309 8.776 8.290 0.135 -0.096 0.585 157 R N 1.166 121.772 120.500 0.177 0.000 2.170 157 R HA -0.286 nan 4.340 nan 0.000 0.242 157 R C 1.346 177.763 176.300 0.194 0.000 1.145 157 R CA 2.167 58.373 56.100 0.177 0.000 0.984 157 R CB -0.290 30.080 30.300 0.115 0.000 0.869 157 R HN 0.068 8.385 8.270 0.142 0.039 0.455 158 N N -3.346 115.484 118.700 0.217 0.000 2.398 158 N HA -0.012 nan 4.740 nan 0.000 0.188 158 N C 0.216 175.881 175.510 0.259 0.000 1.122 158 N CA 0.188 53.374 53.050 0.227 0.000 0.866 158 N CB 0.267 38.860 38.487 0.177 0.000 0.970 158 N HN -0.281 8.203 8.380 0.241 0.040 0.462 159 L N 0.313 121.572 121.223 0.060 0.000 2.499 159 L HA -0.122 nan 4.340 nan 0.000 0.273 159 L C 1.173 177.861 176.870 -0.303 0.000 1.195 159 L CA 0.780 55.403 54.840 -0.362 0.000 0.882 159 L CB 0.318 41.848 42.059 -0.882 0.000 1.133 159 L HN -0.382 7.820 8.230 0.071 0.071 0.483 160 V N -2.085 117.724 119.914 -0.175 0.000 3.052 160 V HA 0.173 nan 4.120 nan 0.000 0.254 160 V C -1.078 174.955 176.094 -0.102 0.000 1.100 160 V CA -0.059 62.215 62.300 -0.043 0.000 1.112 160 V CB 0.046 31.916 31.823 0.079 0.000 0.738 160 V HN 0.515 8.608 8.190 -0.162 0.000 0.469 161 A N -3.336 119.330 122.820 -0.257 0.000 2.594 161 A HA 0.543 nan 4.320 nan 0.000 0.296 161 A C -3.261 174.179 177.584 -0.240 0.000 1.061 161 A CA 0.037 51.997 52.037 -0.129 0.000 0.689 161 A CB 2.739 21.724 19.000 -0.024 0.000 1.280 161 A HN -0.772 7.155 8.150 -0.372 0.000 0.406 162 A N -0.204 122.518 122.820 -0.164 0.000 2.609 162 A HA 1.022 nan 4.320 nan 0.000 0.291 162 A C -2.312 174.990 177.584 -0.471 0.000 1.096 162 A CA -1.146 50.707 52.037 -0.306 0.000 0.684 162 A CB 3.350 22.206 19.000 -0.240 0.000 1.282 162 A HN 0.279 8.429 8.150 -0.000 0.000 0.412 163 G N -2.831 105.406 108.800 -0.938 0.000 2.325 163 G HA2 0.666 nan 3.960 nan 0.000 0.295 163 G HA3 0.666 nan 3.960 nan 0.000 0.295 163 G C -3.351 171.058 174.900 -0.817 0.000 1.274 163 G CA 1.098 45.682 45.100 -0.860 0.000 0.857 163 G HN 0.285 7.976 8.290 -0.998 0.000 0.499 164 Y N -5.283 114.727 120.300 -0.483 0.000 2.656 164 Y HA 0.873 nan 4.550 nan 0.000 0.334 164 Y C -3.105 172.746 175.900 -0.081 0.000 1.179 164 Y CA -2.219 55.762 58.100 -0.198 0.000 1.050 164 Y CB 2.561 40.923 38.460 -0.163 0.000 1.308 164 Y HN 0.165 8.056 8.280 -0.647 0.000 0.456 165 A N -1.144 121.750 122.820 0.124 0.000 2.319 165 A HA 0.703 nan 4.320 nan 0.000 0.310 165 A C -2.790 174.607 177.584 -0.312 0.000 1.152 165 A CA -1.638 50.329 52.037 -0.117 0.000 0.783 165 A CB 2.032 20.938 19.000 -0.158 0.000 1.184 165 A HN 0.698 8.945 8.150 0.160 0.000 0.474 166 L N 4.845 125.917 121.223 -0.253 0.000 2.264 166 L HA 0.521 nan 4.340 nan 0.000 0.289 166 L C -1.966 174.685 176.870 -0.365 0.000 1.044 166 L CA -1.618 53.047 54.840 -0.292 0.000 0.807 166 L CB 2.250 44.203 42.059 -0.177 0.000 1.192 166 L HN 0.547 8.677 8.230 -0.166 0.000 0.425 167 Y N 7.223 127.548 120.300 0.042 0.000 2.751 167 Y HA 0.284 nan 4.550 nan 0.000 0.333 167 Y C -0.629 175.280 175.900 0.014 0.000 1.122 167 Y CA -1.250 56.870 58.100 0.034 0.000 1.367 167 Y CB -1.736 36.745 38.460 0.034 0.000 1.242 167 Y HN 0.568 8.685 8.280 -0.271 0.000 0.505 168 G N 1.063 109.919 108.800 0.094 0.000 3.234 168 G HA2 0.396 nan 3.960 nan 0.000 0.159 168 G HA3 0.396 nan 3.960 nan 0.000 0.159 168 G C -0.259 174.670 174.900 0.049 0.000 1.175 168 G CA -1.129 44.003 45.100 0.055 0.000 0.900 168 G HN -0.057 8.280 8.290 0.079 0.000 0.621 169 S N 0.422 116.139 115.700 0.029 0.000 2.419 169 S HA -0.237 nan 4.470 nan 0.000 0.235 169 S C 0.510 175.123 174.600 0.021 0.000 1.019 169 S CA 1.975 60.188 58.200 0.022 0.000 0.982 169 S CB 0.094 63.303 63.200 0.014 0.000 0.789 169 S HN 0.388 8.712 8.310 0.023 0.000 0.490 170 A N 0.710 123.544 122.820 0.023 0.000 2.479 170 A HA 0.261 nan 4.320 nan 0.000 0.296 170 A C -1.753 175.854 177.584 0.038 0.000 1.121 170 A CA -0.534 51.517 52.037 0.022 0.000 0.743 170 A CB 2.347 21.355 19.000 0.014 0.000 1.323 170 A HN -0.739 7.401 8.150 0.020 0.022 0.415 171 T N 1.927 116.515 114.554 0.056 0.000 2.749 171 T HA 0.449 nan 4.350 nan 0.000 0.287 171 T C -1.724 173.047 174.700 0.118 0.000 0.970 171 T CA 0.458 62.621 62.100 0.105 0.000 0.980 171 T CB 0.255 69.236 68.868 0.187 0.000 0.924 171 T HN 0.512 8.773 8.240 0.035 0.000 0.456 172 M N 7.682 127.309 119.600 0.044 0.000 2.294 172 M HA 0.752 nan 4.480 nan 0.000 0.335 172 M C -2.512 173.790 176.300 0.004 0.000 1.079 172 M CA -1.689 53.630 55.300 0.032 0.000 0.982 172 M CB 3.292 35.813 32.600 -0.131 0.000 1.651 172 M HN 0.267 8.537 8.290 -0.033 0.000 0.437 173 L N 6.954 128.205 121.223 0.047 0.000 2.287 173 L HA 0.736 nan 4.340 nan 0.000 0.287 173 L C -2.305 174.492 176.870 -0.122 0.000 1.022 173 L CA -1.277 53.478 54.840 -0.141 0.000 0.814 173 L CB 2.452 44.247 42.059 -0.441 0.000 1.217 173 L HN 0.811 9.161 8.230 0.201 0.000 0.420 174 V N 7.114 126.785 119.914 -0.404 0.000 2.370 174 V HA 0.588 nan 4.120 nan 0.000 0.283 174 V C -1.862 174.036 176.094 -0.326 0.000 1.023 174 V CA -1.089 60.949 62.300 -0.437 0.000 0.857 174 V CB 0.783 32.048 31.823 -0.930 0.000 0.985 174 V HN 0.942 8.782 8.190 -0.583 0.000 0.443 175 L N 8.929 130.111 121.223 -0.070 0.000 2.325 175 L HA 0.853 nan 4.340 nan 0.000 0.281 175 L C -2.702 174.193 176.870 0.041 0.000 1.004 175 L CA -1.360 53.480 54.840 0.001 0.000 0.823 175 L CB 4.115 46.230 42.059 0.095 0.000 1.236 175 L HN 0.669 8.914 8.230 0.024 0.000 0.415 176 A N 6.586 129.437 122.820 0.052 0.000 2.288 176 A HA 0.901 nan 4.320 nan 0.000 0.320 176 A C -2.087 175.653 177.584 0.260 0.000 1.217 176 A CA -1.491 50.622 52.037 0.126 0.000 0.840 176 A CB 1.897 20.971 19.000 0.124 0.000 1.179 176 A HN 0.855 9.010 8.150 0.008 0.000 0.504 177 M N 2.608 122.342 119.600 0.223 0.000 2.777 177 M HA 0.523 nan 4.480 nan 0.000 0.288 177 M C 0.955 177.379 176.300 0.205 0.000 1.181 177 M CA -1.134 54.317 55.300 0.252 0.000 0.758 177 M CB 3.848 36.561 32.600 0.189 0.000 1.757 177 M HN 0.288 8.672 8.290 0.158 0.000 0.453 178 V N 1.324 121.350 119.914 0.188 0.000 2.469 178 V HA -0.421 nan 4.120 nan 0.000 0.251 178 V C 1.078 177.209 176.094 0.062 0.000 1.064 178 V CA 3.574 65.950 62.300 0.126 0.000 1.066 178 V CB -0.069 31.825 31.823 0.118 0.000 0.667 178 V HN 0.827 9.128 8.190 0.184 0.000 0.461 179 N N -3.738 115.008 118.700 0.077 0.000 2.494 179 N HA -0.112 nan 4.740 nan 0.000 0.182 179 N C -0.241 175.304 175.510 0.057 0.000 1.076 179 N CA 0.999 54.087 53.050 0.063 0.000 0.908 179 N CB 0.724 39.258 38.487 0.077 0.000 0.967 179 N HN 0.116 8.540 8.380 0.100 0.016 0.449 180 G N -4.067 104.764 108.800 0.051 0.000 2.362 180 G HA2 -0.127 nan 3.960 nan 0.000 0.288 180 G HA3 -0.127 nan 3.960 nan 0.000 0.288 180 G C -3.240 171.680 174.900 0.033 0.000 1.305 180 G CA -0.519 44.594 45.100 0.022 0.000 0.910 180 G HN -0.704 7.626 8.290 0.065 0.000 0.518 181 V N 0.084 119.997 119.914 -0.003 0.000 2.435 181 V HA 0.559 nan 4.120 nan 0.000 0.290 181 V C -1.405 174.651 176.094 -0.064 0.000 1.030 181 V CA -1.498 60.789 62.300 -0.022 0.000 0.881 181 V CB 1.645 33.443 31.823 -0.041 0.000 0.983 181 V HN 0.295 8.477 8.190 -0.014 0.000 0.445 182 N N 5.660 124.299 118.700 -0.101 0.000 2.225 182 N HA 0.660 nan 4.740 nan 0.000 0.298 182 N C -2.043 173.254 175.510 -0.356 0.000 1.076 182 N CA -0.554 52.312 53.050 -0.306 0.000 0.792 182 N CB 4.796 42.978 38.487 -0.508 0.000 1.498 182 N HN 0.269 8.628 8.380 -0.036 0.000 0.474 183 C N 1.116 120.118 119.300 -0.496 0.000 2.355 183 C HA 0.907 nan 4.460 nan 0.000 0.332 183 C C -1.212 173.382 174.990 -0.660 0.000 1.255 183 C CA -0.625 58.172 59.018 -0.368 0.000 1.792 183 C CB 0.591 28.233 27.740 -0.163 0.000 2.300 183 C HN 0.619 8.555 8.230 -0.491 0.000 0.515 184 F N 2.076 121.976 119.950 -0.084 0.000 2.540 184 F HA 0.737 nan 4.527 nan 0.000 0.317 184 F C -2.040 173.832 175.800 0.120 0.000 1.104 184 F CA -1.684 56.319 58.000 0.004 0.000 0.913 184 F CB 3.743 42.756 39.000 0.021 0.000 1.170 184 F HN 0.954 9.324 8.300 0.118 0.000 0.450 185 M N 1.975 121.719 119.600 0.239 0.000 2.383 185 M HA 0.715 nan 4.480 nan 0.000 0.325 185 M C -1.972 174.388 176.300 0.101 0.000 1.092 185 M CA -1.763 53.637 55.300 0.166 0.000 0.961 185 M CB 3.865 36.498 32.600 0.055 0.000 1.672 185 M HN 0.749 9.155 8.290 0.194 0.000 0.438 186 L N 5.585 126.770 121.223 -0.063 0.000 2.418 186 L HA 0.090 nan 4.340 nan 0.000 0.274 186 L C -1.434 175.306 176.870 -0.217 0.000 1.135 186 L CA 0.445 55.016 54.840 -0.450 0.000 0.870 186 L CB 0.360 42.047 42.059 -0.621 0.000 1.154 186 L HN 0.447 8.698 8.230 0.036 0.000 0.462 187 D N 8.646 128.930 120.400 -0.194 0.000 2.325 187 D HA 0.240 nan 4.640 nan 0.000 0.251 187 D C -1.192 175.025 176.300 -0.139 0.000 1.196 187 D CA -2.676 51.251 54.000 -0.121 0.000 0.866 187 D CB 2.093 42.839 40.800 -0.090 0.000 1.101 187 D HN 0.283 8.522 8.370 -0.220 0.000 0.476 188 P HA -0.075 nan 4.420 nan 0.000 0.221 188 P C -0.441 176.810 177.300 -0.081 0.000 1.150 188 P CA 1.366 64.408 63.100 -0.096 0.000 0.800 188 P CB 0.226 31.886 31.700 -0.066 0.000 0.787 189 A N -1.678 121.100 122.820 -0.070 0.000 1.929 189 A HA -0.130 nan 4.320 nan 0.000 0.216 189 A C 1.042 178.585 177.584 -0.068 0.000 1.176 189 A CA 1.888 53.890 52.037 -0.059 0.000 0.628 189 A CB 0.195 19.165 19.000 -0.050 0.000 0.816 189 A HN 0.038 8.368 8.150 -0.071 -0.223 0.444 190 I N -7.096 113.424 120.570 -0.084 0.000 4.057 190 I HA 0.272 nan 4.170 nan 0.000 0.334 190 I C 0.575 176.640 176.117 -0.088 0.000 1.308 190 I CA -0.818 60.431 61.300 -0.084 0.000 1.125 190 I CB 0.902 38.844 38.000 -0.096 0.000 1.034 190 I HN -0.707 7.646 8.210 -0.091 -0.197 0.401 191 G N 1.437 110.168 108.800 -0.114 0.000 2.298 191 G HA2 -0.476 nan 3.960 nan 0.000 0.287 191 G HA3 -0.476 nan 3.960 nan 0.000 0.287 191 G C -1.864 172.947 174.900 -0.149 0.000 1.075 191 G CA 0.623 45.641 45.100 -0.137 0.000 0.960 191 G HN -0.171 8.046 8.290 -0.122 0.000 0.502 192 E N -1.796 118.288 120.200 -0.194 0.000 2.331 192 E HA 0.352 nan 4.350 nan 0.000 0.275 192 E C -2.036 174.459 176.600 -0.175 0.000 0.895 192 E CA -1.845 54.487 56.400 -0.113 0.000 0.753 192 E CB 4.463 34.141 29.700 -0.037 0.000 1.216 192 E HN -0.935 7.291 8.360 -0.224 0.000 0.434 193 F N 1.853 121.811 119.950 0.012 0.000 2.411 193 F HA 0.463 nan 4.527 nan 0.000 0.355 193 F C -0.210 175.679 175.800 0.148 0.000 1.117 193 F CA 0.215 58.254 58.000 0.065 0.000 1.139 193 F CB 0.839 39.853 39.000 0.022 0.000 1.120 193 F HN 0.400 8.882 8.300 0.303 0.000 0.493 194 I N 3.802 124.537 120.570 0.275 0.000 2.353 194 I HA 0.443 nan 4.170 nan 0.000 0.293 194 I C -1.023 175.211 176.117 0.195 0.000 0.992 194 I CA -2.814 58.610 61.300 0.207 0.000 1.268 194 I CB 0.728 38.773 38.000 0.075 0.000 1.387 194 I HN 0.877 9.107 8.210 0.198 0.099 0.478 195 L N 9.133 130.430 121.223 0.123 0.000 2.500 195 L HA -0.061 nan 4.340 nan 0.000 0.272 195 L C -0.830 175.889 176.870 -0.251 0.000 1.149 195 L CA 1.190 55.827 54.840 -0.339 0.000 0.897 195 L CB -0.147 41.741 42.059 -0.284 0.000 1.178 195 L HN 0.122 8.477 8.230 0.208 0.000 0.473 196 V N 2.405 122.127 119.914 -0.320 0.000 3.612 196 V HA 0.391 nan 4.120 nan 0.000 0.268 196 V C -0.051 175.927 176.094 -0.193 0.000 1.365 196 V CA -0.232 61.960 62.300 -0.181 0.000 1.044 196 V CB 0.850 32.613 31.823 -0.099 0.000 0.820 196 V HN 0.619 8.524 8.190 -0.476 0.000 0.444 197 D N 0.418 120.651 120.400 -0.279 0.000 2.966 197 D HA 0.225 nan 4.640 nan 0.000 0.222 197 D C -2.664 173.483 176.300 -0.255 0.000 1.292 197 D CA -0.455 53.425 54.000 -0.201 0.000 0.907 197 D CB 3.157 43.873 40.800 -0.141 0.000 1.621 197 D HN -0.612 7.498 8.370 -0.434 0.000 0.557 198 R N 3.284 123.681 120.500 -0.171 0.000 2.445 198 R HA 0.221 nan 4.340 nan 0.000 0.308 198 R C -0.837 175.415 176.300 -0.081 0.000 0.961 198 R CA -0.928 55.081 56.100 -0.151 0.000 0.862 198 R CB 1.922 32.175 30.300 -0.078 0.000 1.144 198 R HN 0.160 8.358 8.270 -0.120 0.000 0.447 199 N N 2.424 121.088 118.700 -0.059 0.000 2.667 199 N HA -0.463 nan 4.740 nan 0.000 0.263 199 N C -0.642 174.846 175.510 -0.036 0.000 1.038 199 N CA 0.593 53.630 53.050 -0.021 0.000 0.749 199 N CB -0.740 37.755 38.487 0.014 0.000 0.892 199 N HN 0.344 8.671 8.380 -0.088 0.000 0.546 200 V N -0.937 118.944 119.914 -0.056 0.000 2.740 200 V HA -0.187 nan 4.120 nan 0.000 0.303 200 V C -1.074 174.995 176.094 -0.042 0.000 1.054 200 V CA 1.251 63.518 62.300 -0.055 0.000 1.106 200 V CB 0.476 32.260 31.823 -0.065 0.000 0.957 200 V HN 0.098 8.246 8.190 -0.070 0.000 0.486 201 K N 2.804 123.180 120.400 -0.039 0.000 2.468 201 K HA 0.417 nan 4.320 nan 0.000 0.252 201 K C -1.174 175.404 176.600 -0.038 0.000 0.932 201 K CA -1.744 54.522 56.287 -0.035 0.000 0.794 201 K CB 2.897 35.379 32.500 -0.030 0.000 1.241 201 K HN -0.155 8.070 8.250 -0.042 0.000 0.428 202 I N 2.725 123.275 120.570 -0.033 0.000 2.662 202 I HA -0.036 nan 4.170 nan 0.000 0.291 202 I C -0.946 175.146 176.117 -0.041 0.000 1.046 202 I CA -0.808 60.470 61.300 -0.036 0.000 1.361 202 I CB 1.251 39.239 38.000 -0.020 0.000 1.429 202 I HN 0.473 8.666 8.210 -0.029 0.000 0.558 203 K N 5.518 125.882 120.400 -0.061 0.000 2.469 203 K HA -0.063 nan 4.320 nan 0.000 0.274 203 K C 1.256 177.833 176.600 -0.039 0.000 0.983 203 K CA 0.681 56.928 56.287 -0.067 0.000 0.974 203 K CB 0.375 32.805 32.500 -0.117 0.000 0.913 203 K HN 0.457 8.662 8.250 -0.075 0.000 0.493 204 K N 1.386 121.769 120.400 -0.029 0.000 2.063 204 K HA -0.313 nan 4.320 nan 0.000 0.208 204 K C 0.288 176.893 176.600 0.009 0.000 1.048 204 K CA 2.952 59.234 56.287 -0.008 0.000 0.928 204 K CB 0.316 32.813 32.500 -0.006 0.000 0.713 204 K HN 0.457 8.686 8.250 -0.035 0.000 0.442 205 K N -3.914 116.484 120.400 -0.003 0.000 2.501 205 K HA 0.237 nan 4.320 nan 0.000 0.252 205 K C -1.344 175.235 176.600 -0.035 0.000 0.934 205 K CA -1.481 54.822 56.287 0.026 0.000 0.797 205 K CB 2.786 35.311 32.500 0.042 0.000 1.270 205 K HN -0.723 7.509 8.250 -0.029 0.000 0.431 206 G N 1.329 110.111 108.800 -0.030 0.000 2.990 206 G HA2 0.447 nan 3.960 nan 0.000 0.208 206 G HA3 0.447 nan 3.960 nan 0.000 0.208 206 G C -1.309 173.360 174.900 -0.385 0.000 1.334 206 G CA -1.129 43.871 45.100 -0.167 0.000 1.024 206 G HN 0.384 9.053 8.290 0.073 -0.336 0.574 207 S N -3.188 112.216 115.700 -0.492 0.000 3.067 207 S HA 0.108 nan 4.470 nan 0.000 0.253 207 S C -1.049 173.240 174.600 -0.519 0.000 0.942 207 S CA -0.092 57.583 58.200 -0.875 0.000 1.197 207 S CB 2.230 65.166 63.200 -0.440 0.000 1.143 207 S HN 0.152 8.279 8.310 -0.306 0.000 0.638 208 I N 0.841 121.331 120.570 -0.134 0.000 2.619 208 I HA 0.546 nan 4.170 nan 0.000 0.292 208 I C -2.537 173.795 176.117 0.358 0.000 1.100 208 I CA -0.694 60.692 61.300 0.144 0.000 1.043 208 I CB 3.679 41.763 38.000 0.140 0.000 1.239 208 I HN -0.705 7.439 8.210 -0.109 0.000 0.420 209 Y N 4.208 124.697 120.300 0.315 0.000 2.409 209 Y HA 0.751 nan 4.550 nan 0.000 0.343 209 Y C -2.366 173.661 175.900 0.212 0.000 0.973 209 Y CA -3.135 55.137 58.100 0.285 0.000 1.064 209 Y CB 2.357 40.977 38.460 0.266 0.000 1.207 209 Y HN 0.367 8.706 8.280 0.098 0.000 0.452 210 S N 2.850 118.682 115.700 0.220 0.000 2.669 210 S HA 0.391 nan 4.470 nan 0.000 0.315 210 S C -2.294 172.368 174.600 0.104 0.000 1.106 210 S CA -1.740 56.587 58.200 0.211 0.000 1.107 210 S CB 0.896 64.366 63.200 0.450 0.000 0.990 210 S HN 0.329 8.820 8.310 0.302 0.000 0.471 211 I N 2.596 123.116 120.570 -0.082 0.000 2.918 211 I HA 0.162 nan 4.170 nan 0.000 0.301 211 I C -2.777 172.836 176.117 -0.840 0.000 1.312 211 I CA -1.504 59.548 61.300 -0.414 0.000 1.007 211 I CB 3.768 41.663 38.000 -0.175 0.000 1.281 211 I HN 0.007 8.166 8.210 -0.085 0.000 0.440 212 N N 5.581 123.631 118.700 -1.083 0.000 2.402 212 N HA -0.046 nan 4.740 nan 0.000 0.259 212 N C 0.450 175.788 175.510 -0.288 0.000 1.167 212 N CA -0.258 52.280 53.050 -0.853 0.000 0.949 212 N CB -0.448 37.706 38.487 -0.555 0.000 1.212 212 N HN 0.480 8.330 8.380 -0.884 0.000 0.493 213 E N 6.509 126.604 120.200 -0.176 0.000 2.511 213 E HA -0.080 nan 4.350 nan 0.000 0.196 213 E C 1.376 177.849 176.600 -0.212 0.000 1.066 213 E CA 0.794 57.175 56.400 -0.033 0.000 0.871 213 E CB -0.233 29.502 29.700 0.059 0.000 0.863 213 E HN 0.111 8.346 8.360 -0.208 0.000 0.520 214 G N 0.003 108.588 108.800 -0.360 0.000 2.679 214 G HA2 -0.127 nan 3.960 nan 0.000 0.212 214 G HA3 -0.127 nan 3.960 nan 0.000 0.212 214 G C 0.449 175.047 174.900 -0.503 0.000 1.137 214 G CA 1.025 45.889 45.100 -0.394 0.000 0.787 214 G HN -0.002 8.305 8.290 -0.400 -0.256 0.534 215 Y N -0.851 119.225 120.300 -0.374 0.000 2.493 215 Y HA 0.123 nan 4.550 nan 0.000 0.275 215 Y C 0.420 175.646 175.900 -1.122 0.000 1.183 215 Y CA -2.604 55.134 58.100 -0.604 0.000 1.258 215 Y CB -1.539 36.587 38.460 -0.557 0.000 1.108 215 Y HN -0.800 7.042 8.280 -0.637 0.055 0.521 216 A N 1.092 123.446 122.820 -0.776 0.000 1.940 216 A HA -0.468 nan 4.320 nan 0.000 0.221 216 A C 1.846 179.190 177.584 -0.400 0.000 1.190 216 A CA 3.756 55.428 52.037 -0.608 0.000 0.647 216 A CB -0.795 18.088 19.000 -0.196 0.000 0.821 216 A HN -0.309 7.461 8.150 -0.505 0.077 0.457 217 K N -2.030 118.202 120.400 -0.280 0.000 2.147 217 K HA -0.246 nan 4.320 nan 0.000 0.205 217 K C 1.466 177.998 176.600 -0.112 0.000 1.049 217 K CA 2.355 58.557 56.287 -0.143 0.000 0.936 217 K CB -0.020 32.419 32.500 -0.102 0.000 0.722 217 K HN 0.077 8.129 8.250 -0.283 0.028 0.446 218 E N -3.191 116.908 120.200 -0.169 0.000 2.481 218 E HA 0.068 nan 4.350 nan 0.000 0.198 218 E C -0.690 175.955 176.600 0.074 0.000 1.027 218 E CA -0.687 55.680 56.400 -0.055 0.000 0.900 218 E CB 0.860 30.531 29.700 -0.049 0.000 0.993 218 E HN -0.391 7.642 8.360 -0.314 0.138 0.482 219 F N -0.561 119.388 119.950 -0.002 0.000 2.406 219 F HA -0.059 nan 4.527 nan 0.000 0.327 219 F C 0.739 176.512 175.800 -0.045 0.000 1.153 219 F CA -1.337 56.649 58.000 -0.024 0.000 1.218 219 F CB 0.308 39.288 39.000 -0.033 0.000 1.215 219 F HN -0.717 7.509 8.300 -0.029 0.057 0.570 220 D N 1.166 121.647 120.400 0.136 0.000 2.358 220 D HA 0.258 nan 4.640 nan 0.000 0.244 220 D C -0.396 175.833 176.300 -0.119 0.000 1.163 220 D CA -2.067 51.936 54.000 0.005 0.000 0.945 220 D CB -0.293 40.515 40.800 0.014 0.000 1.152 220 D HN 0.152 8.605 8.370 0.138 0.000 0.451 221 P HA -0.311 nan 4.420 nan 0.000 0.216 221 P C 0.724 177.615 177.300 -0.682 0.000 1.150 221 P CA 2.615 65.469 63.100 -0.409 0.000 0.843 221 P CB -0.000 31.439 31.700 -0.434 0.000 0.787 222 A N -1.868 120.458 122.820 -0.822 0.000 1.897 222 A HA -0.206 nan 4.320 nan 0.000 0.215 222 A C 2.283 179.535 177.584 -0.553 0.000 1.181 222 A CA 2.995 54.527 52.037 -0.842 0.000 0.620 222 A CB -0.555 17.566 19.000 -1.465 0.000 0.821 222 A HN 0.121 8.120 8.150 -0.673 -0.253 0.443 223 I N -1.654 118.615 120.570 -0.502 0.000 2.099 223 I HA -0.563 nan 4.170 nan 0.000 0.239 223 I C 2.009 178.009 176.117 -0.194 0.000 1.066 223 I CA 3.315 64.413 61.300 -0.337 0.000 1.324 223 I CB -1.387 36.364 38.000 -0.415 0.000 1.037 223 I HN 0.043 8.259 8.210 -0.546 -0.333 0.401 224 T N 1.424 115.896 114.554 -0.137 0.000 2.699 224 T HA -0.399 nan 4.350 nan 0.000 0.268 224 T C 1.889 176.544 174.700 -0.075 0.000 1.036 224 T CA 5.032 67.106 62.100 -0.042 0.000 1.147 224 T CB -0.706 68.154 68.868 -0.014 0.000 0.862 224 T HN -0.107 8.042 8.240 -0.151 0.000 0.446 225 E N 1.702 121.835 120.200 -0.111 0.000 2.051 225 E HA -0.370 nan 4.350 nan 0.000 0.192 225 E C 1.536 178.082 176.600 -0.090 0.000 0.991 225 E CA 3.039 59.394 56.400 -0.074 0.000 0.799 225 E CB -0.046 29.637 29.700 -0.027 0.000 0.748 225 E HN -0.376 7.876 8.360 -0.179 0.000 0.449 226 Y N 0.423 120.605 120.300 -0.198 0.000 2.114 226 Y HA -0.423 nan 4.550 nan 0.000 0.282 226 Y C 2.105 177.838 175.900 -0.278 0.000 1.165 226 Y CA 3.579 61.546 58.100 -0.221 0.000 1.148 226 Y CB 0.068 38.386 38.460 -0.236 0.000 0.972 226 Y HN -0.272 7.995 8.280 -0.021 0.000 0.504 227 I N -2.108 118.295 120.570 -0.277 0.000 2.226 227 I HA -0.656 nan 4.170 nan 0.000 0.245 227 I C 2.119 178.029 176.117 -0.346 0.000 1.100 227 I CA 3.943 64.987 61.300 -0.428 0.000 1.374 227 I CB -0.385 37.486 38.000 -0.215 0.000 1.057 227 I HN 0.152 8.292 8.210 -0.116 0.000 0.413 228 Q N -1.263 118.450 119.800 -0.145 0.000 2.124 228 Q HA -0.351 nan 4.340 nan 0.000 0.202 228 Q C 2.818 178.800 176.000 -0.029 0.000 0.977 228 Q CA 3.368 59.195 55.803 0.040 0.000 0.850 228 Q CB -0.590 28.160 28.738 0.020 0.000 0.901 228 Q HN -0.512 7.681 8.270 -0.128 0.000 0.429 229 R N -3.084 117.285 120.500 -0.220 0.000 2.189 229 R HA -0.229 nan 4.340 nan 0.000 0.223 229 R C 1.062 177.121 176.300 -0.402 0.000 1.092 229 R CA 2.597 58.536 56.100 -0.269 0.000 0.989 229 R CB -0.216 29.890 30.300 -0.323 0.000 0.876 229 R HN -0.357 7.670 8.270 -0.266 0.083 0.457 230 K N -2.566 117.479 120.400 -0.591 0.000 2.137 230 K HA -0.041 nan 4.320 nan 0.000 0.202 230 K C 1.897 178.299 176.600 -0.330 0.000 1.052 230 K CA 1.601 57.507 56.287 -0.636 0.000 0.961 230 K CB 0.211 32.169 32.500 -0.904 0.000 0.741 230 K HN -0.540 7.182 8.250 -0.644 0.142 0.452 231 K N -1.249 118.962 120.400 -0.315 0.000 2.137 231 K HA -0.118 nan 4.320 nan 0.000 0.202 231 K C 1.204 177.404 176.600 -0.666 0.000 1.052 231 K CA 2.702 58.736 56.287 -0.422 0.000 0.961 231 K CB 0.731 32.922 32.500 -0.515 0.000 0.741 231 K HN -0.432 7.624 8.250 -0.323 0.000 0.452 232 F N -0.535 119.359 119.950 -0.094 0.000 2.471 232 F HA 0.333 nan 4.527 nan 0.000 0.318 232 F C -2.149 173.599 175.800 -0.087 0.000 1.308 232 F CA -3.141 54.818 58.000 -0.069 0.000 1.162 232 F CB 0.021 38.981 39.000 -0.066 0.000 1.383 232 F HN -0.278 7.994 8.300 -0.046 0.000 0.552 233 P HA 0.013 nan 4.420 nan 0.000 0.258 233 P C -1.061 176.247 177.300 0.013 0.000 1.187 233 P CA -1.511 61.575 63.100 -0.024 0.000 0.767 233 P CB -0.157 31.529 31.700 -0.022 0.000 0.770 234 P HA -0.235 nan 4.420 nan 0.000 0.215 234 P C -0.189 177.113 177.300 0.003 0.000 1.153 234 P CA 2.541 65.642 63.100 0.002 0.000 0.853 234 P CB -0.130 31.560 31.700 -0.016 0.000 0.788 235 D N -3.979 116.419 120.400 -0.003 0.000 2.384 235 D HA -0.194 nan 4.640 nan 0.000 0.222 235 D C -0.190 176.116 176.300 0.011 0.000 0.976 235 D CA -0.085 53.917 54.000 0.003 0.000 0.915 235 D CB -0.304 40.496 40.800 -0.001 0.000 0.896 235 D HN -0.110 8.240 8.370 -0.013 0.012 0.523 236 N N -0.475 118.233 118.700 0.015 0.000 2.727 236 N HA -0.352 nan 4.740 nan 0.000 0.249 236 N C -0.757 174.765 175.510 0.020 0.000 1.048 236 N CA 0.941 54.003 53.050 0.020 0.000 0.714 236 N CB -1.026 37.472 38.487 0.019 0.000 0.959 236 N HN -0.127 8.040 8.380 0.014 0.222 0.544 237 S N -0.953 114.761 115.700 0.024 0.000 2.552 237 S HA 0.204 nan 4.470 nan 0.000 0.271 237 S C -0.990 173.631 174.600 0.035 0.000 1.168 237 S CA -0.395 57.825 58.200 0.033 0.000 1.026 237 S CB 1.716 64.944 63.200 0.047 0.000 1.120 237 S HN -0.333 7.955 8.310 0.022 0.035 0.514 238 A N 0.239 123.087 122.820 0.047 0.000 2.328 238 A HA 0.390 nan 4.320 nan 0.000 0.284 238 A C -2.064 175.569 177.584 0.081 0.000 1.160 238 A CA -1.949 50.114 52.037 0.044 0.000 0.818 238 A CB -0.610 18.412 19.000 0.038 0.000 1.087 238 A HN 0.356 8.542 8.150 0.059 0.000 0.504 239 P HA -0.029 nan 4.420 nan 0.000 0.269 239 P C -1.805 175.632 177.300 0.227 0.000 1.217 239 P CA -0.068 63.076 63.100 0.074 0.000 0.783 239 P CB 0.629 32.299 31.700 -0.050 0.000 0.898 240 Y N 0.155 120.477 120.300 0.037 0.000 2.357 240 Y HA -0.101 nan 4.550 nan 0.000 0.340 240 Y C 0.775 176.754 175.900 0.132 0.000 1.260 240 Y CA 0.450 58.621 58.100 0.119 0.000 1.425 240 Y CB 0.794 39.392 38.460 0.229 0.000 1.326 240 Y HN -0.125 8.334 8.280 0.297 0.000 0.580 241 G N -0.416 108.496 108.800 0.186 0.000 2.444 241 G HA2 0.107 nan 3.960 nan 0.000 0.268 241 G HA3 0.107 nan 3.960 nan 0.000 0.268 241 G C -2.608 172.256 174.900 -0.061 0.000 1.203 241 G CA -0.787 44.352 45.100 0.066 0.000 0.835 241 G HN 0.362 8.721 8.290 0.116 0.000 0.543 242 A N 2.017 124.713 122.820 -0.206 0.000 2.312 242 A HA 0.713 nan 4.320 nan 0.000 0.326 242 A C -0.838 176.619 177.584 -0.212 0.000 1.172 242 A CA -0.835 50.893 52.037 -0.515 0.000 0.821 242 A CB 1.563 20.257 19.000 -0.511 0.000 1.166 242 A HN 0.040 8.127 8.150 -0.105 0.000 0.493 243 R N 1.175 121.585 120.500 -0.149 0.000 2.564 243 R HA 0.262 nan 4.340 nan 0.000 0.284 243 R C -2.431 173.955 176.300 0.142 0.000 1.031 243 R CA -1.172 54.928 56.100 0.001 0.000 0.904 243 R CB 3.959 34.272 30.300 0.022 0.000 1.199 243 R HN 0.174 8.307 8.270 -0.228 0.000 0.443 244 Y N 3.698 124.000 120.300 0.002 0.000 2.325 244 Y HA 0.046 nan 4.550 nan 0.000 0.336 244 Y C -1.258 174.682 175.900 0.066 0.000 1.130 244 Y CA -0.479 57.661 58.100 0.067 0.000 1.264 244 Y CB 0.547 39.039 38.460 0.053 0.000 1.128 244 Y HN -0.214 8.156 8.280 0.150 0.000 0.469 245 V N 6.532 126.359 119.914 -0.145 0.000 2.427 245 V HA -0.150 nan 4.120 nan 0.000 0.248 245 V C 0.563 176.521 176.094 -0.227 0.000 1.051 245 V CA 1.911 64.128 62.300 -0.138 0.000 1.048 245 V CB 0.025 31.779 31.823 -0.115 0.000 0.666 245 V HN 0.508 9.051 8.190 -0.147 -0.441 0.456 246 G N -1.844 106.615 108.800 -0.567 0.000 2.142 246 G HA2 -0.338 nan 3.960 nan 0.000 0.225 246 G HA3 -0.338 nan 3.960 nan 0.000 0.225 246 G C -1.024 173.784 174.900 -0.154 0.000 1.015 246 G CA -0.010 44.853 45.100 -0.396 0.000 0.716 246 G HN -0.112 7.989 8.290 -0.824 -0.305 0.508 247 S N -1.515 114.074 115.700 -0.186 0.000 2.776 247 S HA 0.373 nan 4.470 nan 0.000 0.284 247 S C -0.366 174.127 174.600 -0.177 0.000 1.160 247 S CA -1.690 56.446 58.200 -0.107 0.000 1.051 247 S CB 0.820 63.972 63.200 -0.080 0.000 1.037 247 S HN -0.696 7.664 8.310 -0.282 -0.219 0.485 248 M N 8.534 128.041 119.600 -0.155 0.000 2.080 248 M HA -0.351 nan 4.480 nan 0.000 0.260 248 M C 0.784 176.836 176.300 -0.413 0.000 1.068 248 M CA 4.368 59.483 55.300 -0.308 0.000 1.109 248 M CB 0.079 32.586 32.600 -0.155 0.000 1.342 248 M HN 0.555 8.803 8.290 -0.070 0.000 0.405 249 V N -2.621 117.103 119.914 -0.317 0.000 2.343 249 V HA -0.450 nan 4.120 nan 0.000 0.247 249 V C 1.529 177.417 176.094 -0.343 0.000 1.051 249 V CA 4.194 66.232 62.300 -0.436 0.000 1.036 249 V CB -1.389 30.239 31.823 -0.324 0.000 0.654 249 V HN -0.419 7.819 8.190 -0.215 -0.176 0.451 250 A N -1.137 121.554 122.820 -0.215 0.000 1.902 250 A HA -0.367 nan 4.320 nan 0.000 0.217 250 A C 1.865 179.368 177.584 -0.134 0.000 1.181 250 A CA 3.361 55.323 52.037 -0.124 0.000 0.623 250 A CB -0.755 18.190 19.000 -0.092 0.000 0.818 250 A HN -0.519 7.515 8.150 -0.195 0.000 0.443 251 D N -1.359 118.893 120.400 -0.247 0.000 2.149 251 D HA -0.147 nan 4.640 nan 0.000 0.201 251 D C 2.509 178.630 176.300 -0.298 0.000 0.972 251 D CA 3.689 57.541 54.000 -0.247 0.000 0.835 251 D CB 0.124 40.722 40.800 -0.336 0.000 0.966 251 D HN -0.121 8.067 8.370 -0.304 0.000 0.476 252 V N 0.260 119.903 119.914 -0.453 0.000 2.453 252 V HA -0.346 nan 4.120 nan 0.000 0.247 252 V C 1.716 177.727 176.094 -0.139 0.000 1.048 252 V CA 4.569 66.673 62.300 -0.326 0.000 1.049 252 V CB -0.601 30.969 31.823 -0.420 0.000 0.672 252 V HN 0.523 8.381 8.190 -0.552 0.000 0.457 253 H N 0.447 119.395 119.070 -0.203 0.000 2.321 253 H HA -0.335 nan 4.556 nan 0.000 0.300 253 H C 1.731 177.074 175.328 0.025 0.000 1.087 253 H CA 4.018 60.064 56.048 -0.003 0.000 1.319 253 H CB 0.110 29.891 29.762 0.031 0.000 1.379 253 H HN -0.080 8.111 8.280 -0.149 0.000 0.501 254 R N -1.602 118.877 120.500 -0.035 0.000 2.091 254 R HA -0.389 nan 4.340 nan 0.000 0.238 254 R C 2.289 178.602 176.300 0.022 0.000 1.136 254 R CA 3.961 60.052 56.100 -0.014 0.000 0.959 254 R CB -0.075 30.240 30.300 0.025 0.000 0.856 254 R HN -0.312 7.970 8.270 0.020 0.000 0.437 255 T N 2.104 116.672 114.554 0.023 0.000 2.788 255 T HA -0.224 nan 4.350 nan 0.000 0.268 255 T C 2.489 177.196 174.700 0.011 0.000 1.044 255 T CA 4.499 66.634 62.100 0.057 0.000 1.139 255 T CB -0.587 68.335 68.868 0.089 0.000 0.867 255 T HN -0.136 8.039 8.240 -0.001 0.064 0.454 256 L N 1.084 122.286 121.223 -0.036 0.000 2.056 256 L HA -0.196 nan 4.340 nan 0.000 0.207 256 L C 1.232 178.052 176.870 -0.084 0.000 1.078 256 L CA 3.149 57.960 54.840 -0.049 0.000 0.749 256 L CB 0.025 42.064 42.059 -0.033 0.000 0.901 256 L HN -0.073 8.046 8.230 -0.054 0.079 0.433 257 V N -6.735 113.094 119.914 -0.142 0.000 2.649 257 V HA -0.116 nan 4.120 nan 0.000 0.248 257 V C 1.398 177.503 176.094 0.017 0.000 1.054 257 V CA 2.679 64.923 62.300 -0.094 0.000 1.073 257 V CB -0.462 31.270 31.823 -0.153 0.000 0.699 257 V HN -0.255 7.806 8.190 -0.215 0.000 0.463 258 Y N 1.073 121.321 120.300 -0.088 0.000 2.507 258 Y HA 0.258 nan 4.550 nan 0.000 0.263 258 Y C -0.467 175.407 175.900 -0.043 0.000 1.093 258 Y CA 0.455 58.520 58.100 -0.058 0.000 1.285 258 Y CB 2.293 40.723 38.460 -0.051 0.000 1.115 258 Y HN 0.123 8.463 8.280 0.099 0.000 0.533 259 G N -3.540 105.211 108.800 -0.082 0.000 2.712 259 G HA2 -0.381 nan 3.960 nan 0.000 0.683 259 G HA3 -0.381 nan 3.960 nan 0.000 0.683 259 G C -1.314 173.578 174.900 -0.013 0.000 1.320 259 G CA -0.569 44.474 45.100 -0.094 0.000 0.847 259 G HN -0.517 7.667 8.290 -0.009 0.101 0.553 260 G N -1.441 107.378 108.800 0.032 0.000 2.342 260 G HA2 -0.194 nan 3.960 nan 0.000 0.220 260 G HA3 -0.194 nan 3.960 nan 0.000 0.220 260 G C -2.773 172.243 174.900 0.193 0.000 1.243 260 G CA -0.397 44.782 45.100 0.132 0.000 1.083 260 G HN -0.224 8.081 8.290 0.024 0.000 0.500 261 I N -0.263 120.467 120.570 0.266 0.000 2.686 261 I HA 0.999 nan 4.170 nan 0.000 0.295 261 I C -2.852 173.438 176.117 0.289 0.000 1.114 261 I CA -2.703 58.743 61.300 0.243 0.000 1.038 261 I CB 3.776 41.911 38.000 0.224 0.000 1.238 261 I HN 0.026 8.424 8.210 0.314 0.000 0.420 262 F N 8.624 128.648 119.950 0.125 0.000 2.520 262 F HA 0.823 nan 4.527 nan 0.000 0.322 262 F C -2.659 173.213 175.800 0.120 0.000 1.103 262 F CA -2.097 55.989 58.000 0.143 0.000 0.926 262 F CB 4.244 43.317 39.000 0.122 0.000 1.154 262 F HN 0.664 9.132 8.300 0.281 0.000 0.453 263 M N 6.978 126.080 119.600 -0.830 0.000 2.213 263 M HA 0.365 nan 4.480 nan 0.000 0.286 263 M C -2.538 173.412 176.300 -0.583 0.000 1.008 263 M CA -0.531 54.477 55.300 -0.488 0.000 0.937 263 M CB 3.497 35.906 32.600 -0.319 0.000 1.600 263 M HN 0.320 7.881 8.290 -1.216 0.000 0.450 264 Y N 5.320 125.423 120.300 -0.328 0.000 2.681 264 Y HA 0.471 nan 4.550 nan 0.000 0.347 264 Y C -3.142 172.721 175.900 -0.061 0.000 1.029 264 Y CA -3.141 54.885 58.100 -0.123 0.000 1.279 264 Y CB 2.463 40.956 38.460 0.056 0.000 1.096 264 Y HN 0.888 9.139 8.280 -0.048 0.000 0.580 265 P HA 0.209 nan 4.420 nan 0.000 0.293 265 P C -2.326 175.065 177.300 0.151 0.000 1.304 265 P CA -1.581 61.553 63.100 0.058 0.000 0.767 265 P CB 1.488 33.152 31.700 -0.060 0.000 1.247 266 A N -1.596 121.286 122.820 0.103 0.000 2.316 266 A HA 0.185 nan 4.320 nan 0.000 0.284 266 A C -1.453 176.197 177.584 0.109 0.000 1.115 266 A CA -0.774 51.324 52.037 0.101 0.000 0.812 266 A CB 1.282 20.318 19.000 0.061 0.000 1.064 266 A HN 0.213 8.408 8.150 0.075 0.000 0.489 267 N N 0.512 119.256 118.700 0.073 0.000 2.249 267 N HA 0.220 nan 4.740 nan 0.000 0.296 267 N C 0.724 176.239 175.510 0.009 0.000 1.051 267 N CA -1.011 52.080 53.050 0.069 0.000 0.815 267 N CB 3.126 41.604 38.487 -0.015 0.000 1.487 267 N HN -0.431 7.973 8.380 0.040 0.000 0.475 268 K N 4.993 125.404 120.400 0.018 0.000 2.195 268 K HA -0.437 nan 4.320 nan 0.000 0.216 268 K C 0.457 177.054 176.600 -0.005 0.000 1.039 268 K CA 2.743 59.035 56.287 0.008 0.000 0.940 268 K CB -0.290 32.214 32.500 0.006 0.000 0.778 268 K HN 0.333 8.605 8.250 0.037 0.000 0.475 269 K N -3.503 116.882 120.400 -0.025 0.000 2.476 269 K HA 0.007 nan 4.320 nan 0.000 0.196 269 K C -0.136 176.446 176.600 -0.030 0.000 1.025 269 K CA 0.195 56.468 56.287 -0.023 0.000 1.138 269 K CB 0.483 32.972 32.500 -0.018 0.000 0.860 269 K HN -0.481 7.857 8.250 -0.041 -0.113 0.515 270 S N -1.301 114.381 115.700 -0.030 0.000 2.680 270 S HA 0.380 nan 4.470 nan 0.000 0.140 270 S C -1.817 172.785 174.600 0.003 0.000 1.357 270 S CA -2.388 55.803 58.200 -0.015 0.000 1.201 270 S CB 0.096 63.285 63.200 -0.019 0.000 1.547 270 S HN 0.055 8.271 8.310 -0.028 0.078 0.411 271 P HA -0.003 nan 4.420 nan 0.000 0.230 271 P C -0.725 176.583 177.300 0.012 0.000 1.158 271 P CA 1.109 64.216 63.100 0.012 0.000 0.769 271 P CB 0.126 31.831 31.700 0.009 0.000 0.807 272 K N -2.134 118.270 120.400 0.005 0.000 2.537 272 K HA 0.059 nan 4.320 nan 0.000 0.206 272 K C -0.365 176.234 176.600 -0.003 0.000 1.041 272 K CA -0.571 55.715 56.287 -0.001 0.000 1.090 272 K CB 0.272 32.767 32.500 -0.008 0.000 0.833 272 K HN -0.392 7.813 8.250 0.002 0.046 0.493 273 G N -0.246 108.564 108.800 0.017 0.000 2.746 273 G HA2 -0.375 nan 3.960 nan 0.000 0.685 273 G HA3 -0.375 nan 3.960 nan 0.000 0.685 273 G C -2.199 172.661 174.900 -0.067 0.000 1.350 273 G CA -0.220 44.894 45.100 0.024 0.000 0.837 273 G HN -0.477 7.765 8.290 0.028 0.066 0.564 274 K N -0.186 120.067 120.400 -0.245 0.000 2.244 274 K HA 0.067 nan 4.320 nan 0.000 0.200 274 K C 0.088 176.516 176.600 -0.286 0.000 1.052 274 K CA 0.131 56.223 56.287 -0.326 0.000 0.980 274 K CB 0.921 33.057 32.500 -0.606 0.000 0.838 274 K HN 0.140 8.180 8.250 -0.350 0.000 0.481 275 L N -0.181 120.851 121.223 -0.319 0.000 2.417 275 L HA 0.167 nan 4.340 nan 0.000 0.268 275 L C -0.853 175.923 176.870 -0.156 0.000 1.158 275 L CA -0.469 54.254 54.840 -0.196 0.000 0.819 275 L CB 0.667 42.641 42.059 -0.142 0.000 1.112 275 L HN -0.387 7.629 8.230 -0.357 0.000 0.458 276 R N 0.275 120.658 120.500 -0.195 0.000 2.357 276 R HA 0.222 nan 4.340 nan 0.000 0.296 276 R C 1.055 177.149 176.300 -0.343 0.000 1.052 276 R CA -1.861 54.050 56.100 -0.314 0.000 0.988 276 R CB 0.026 29.958 30.300 -0.613 0.000 1.025 276 R HN 0.300 8.845 8.270 -0.173 -0.379 0.469 277 L N 6.399 127.468 121.223 -0.256 0.000 2.017 277 L HA -0.224 nan 4.340 nan 0.000 0.208 277 L C 0.590 177.342 176.870 -0.196 0.000 1.073 277 L CA 3.620 58.358 54.840 -0.170 0.000 0.745 277 L CB 0.173 42.171 42.059 -0.103 0.000 0.894 277 L HN 0.691 8.685 8.230 -0.213 0.107 0.432 278 L N -5.101 115.950 121.223 -0.286 0.000 2.156 278 L HA -0.267 nan 4.340 nan 0.000 0.208 278 L C 0.408 177.232 176.870 -0.075 0.000 1.095 278 L CA 2.545 57.309 54.840 -0.127 0.000 0.770 278 L CB 0.338 42.391 42.059 -0.010 0.000 0.914 278 L HN 0.008 8.023 8.230 -0.357 0.000 0.439 279 Y N -10.643 109.656 120.300 -0.002 0.000 2.626 279 Y HA 0.210 nan 4.550 nan 0.000 0.248 279 Y C -0.649 175.260 175.900 0.015 0.000 1.147 279 Y CA -1.918 56.188 58.100 0.009 0.000 1.219 279 Y CB 0.215 38.677 38.460 0.004 0.000 1.279 279 Y HN -0.917 6.727 8.280 -1.059 0.000 0.541 280 E N -0.335 119.810 120.200 -0.092 0.000 2.905 280 E HA 0.116 nan 4.350 nan 0.000 0.197 280 E C 1.364 177.938 176.600 -0.043 0.000 1.016 280 E CA 1.217 57.601 56.400 -0.027 0.000 1.307 280 E CB 1.879 31.553 29.700 -0.043 0.000 1.255 280 E HN -0.328 7.868 8.360 -0.272 0.000 0.527 281 C N 0.991 120.249 119.300 -0.069 0.000 2.453 281 C HA -0.215 nan 4.460 nan 0.000 0.277 281 C C 1.784 176.771 174.990 -0.005 0.000 1.262 281 C CA 5.075 64.079 59.018 -0.024 0.000 1.718 281 C CB -0.950 26.771 27.740 -0.031 0.000 2.031 281 C HN 0.277 8.325 8.230 -0.126 0.106 0.480 282 N N -0.406 118.283 118.700 -0.018 0.000 2.188 282 N HA -0.040 nan 4.740 nan 0.000 0.184 282 N C -1.060 174.457 175.510 0.011 0.000 1.018 282 N CA 4.272 57.328 53.050 0.010 0.000 0.858 282 N CB -1.344 37.148 38.487 0.008 0.000 0.989 282 N HN -0.022 8.327 8.380 -0.050 0.000 0.426 283 P HA -0.185 nan 4.420 nan 0.000 0.216 283 P C 1.164 178.487 177.300 0.039 0.000 1.153 283 P CA 2.842 65.922 63.100 -0.033 0.000 0.848 283 P CB -0.121 31.534 31.700 -0.076 0.000 0.787 284 M N -3.372 116.244 119.600 0.026 0.000 2.175 284 M HA -0.238 nan 4.480 nan 0.000 0.264 284 M C 2.205 178.542 176.300 0.062 0.000 1.063 284 M CA 1.447 56.768 55.300 0.035 0.000 1.119 284 M CB -1.405 31.183 32.600 -0.021 0.000 1.377 284 M HN -0.708 7.583 8.290 0.003 0.000 0.415 285 A N -0.340 122.520 122.820 0.068 0.000 1.933 285 A HA -0.266 nan 4.320 nan 0.000 0.218 285 A C 1.705 179.345 177.584 0.093 0.000 1.175 285 A CA 3.129 55.210 52.037 0.073 0.000 0.628 285 A CB -1.044 17.997 19.000 0.068 0.000 0.814 285 A HN 0.403 8.586 8.150 0.055 0.000 0.444 286 Y N -0.916 119.380 120.300 -0.008 0.000 2.200 286 Y HA -0.437 nan 4.550 nan 0.000 0.290 286 Y C 1.943 177.839 175.900 -0.007 0.000 1.137 286 Y CA 4.283 62.376 58.100 -0.011 0.000 1.163 286 Y CB 0.365 38.805 38.460 -0.034 0.000 0.988 286 Y HN -0.373 8.035 8.280 0.214 0.000 0.518 287 V N 0.419 120.392 119.914 0.098 0.000 2.261 287 V HA -0.552 nan 4.120 nan 0.000 0.246 287 V C 2.199 178.283 176.094 -0.017 0.000 1.047 287 V CA 4.847 67.166 62.300 0.031 0.000 1.015 287 V CB -0.838 31.053 31.823 0.113 0.000 0.642 287 V HN -0.167 8.128 8.190 0.174 0.000 0.446 288 M N -1.814 117.794 119.600 0.012 0.000 2.073 288 M HA -0.470 nan 4.480 nan 0.000 0.258 288 M C 2.551 178.831 176.300 -0.034 0.000 1.070 288 M CA 2.324 57.626 55.300 0.003 0.000 1.103 288 M CB -1.504 31.111 32.600 0.025 0.000 1.321 288 M HN 0.040 8.355 8.290 0.041 0.000 0.405 289 E N -0.703 119.461 120.200 -0.060 0.000 2.077 289 E HA -0.336 nan 4.350 nan 0.000 0.193 289 E C 2.935 179.452 176.600 -0.138 0.000 0.989 289 E CA 3.043 59.390 56.400 -0.088 0.000 0.800 289 E CB -0.230 29.414 29.700 -0.094 0.000 0.746 289 E HN 0.039 8.373 8.360 -0.043 0.000 0.452 290 K N -1.724 118.541 120.400 -0.225 0.000 2.442 290 K HA -0.159 nan 4.320 nan 0.000 0.198 290 K C 1.284 177.821 176.600 -0.105 0.000 1.042 290 K CA 1.231 57.395 56.287 -0.204 0.000 0.958 290 K CB -0.655 31.661 32.500 -0.307 0.000 0.766 290 K HN 0.027 8.109 8.250 -0.281 0.000 0.474 291 A N -4.382 118.391 122.820 -0.078 0.000 2.308 291 A HA 0.249 nan 4.320 nan 0.000 0.217 291 A C -0.318 177.242 177.584 -0.039 0.000 1.216 291 A CA -0.244 51.764 52.037 -0.048 0.000 0.864 291 A CB 0.026 19.006 19.000 -0.033 0.000 0.902 291 A HN -0.212 7.741 8.150 -0.084 0.146 0.499 292 G N -3.452 105.323 108.800 -0.042 0.000 2.132 292 G HA2 -0.319 nan 3.960 nan 0.000 0.234 292 G HA3 -0.319 nan 3.960 nan 0.000 0.234 292 G C -0.281 174.608 174.900 -0.018 0.000 0.989 292 G CA -0.203 44.880 45.100 -0.029 0.000 0.676 292 G HN -0.220 7.859 8.290 -0.057 0.177 0.522 293 G N 0.107 108.898 108.800 -0.016 0.000 2.613 293 G HA2 0.777 nan 3.960 nan 0.000 0.303 293 G HA3 0.777 nan 3.960 nan 0.000 0.303 293 G C -2.020 172.881 174.900 0.002 0.000 1.312 293 G CA -1.121 43.979 45.100 -0.000 0.000 1.036 293 G HN -0.307 7.877 8.290 -0.026 0.090 0.513 294 L N -2.106 119.125 121.223 0.014 0.000 2.333 294 L HA 0.563 nan 4.340 nan 0.000 0.263 294 L C -2.036 174.846 176.870 0.021 0.000 1.014 294 L CA -1.666 53.181 54.840 0.011 0.000 0.820 294 L CB 4.491 46.555 42.059 0.009 0.000 1.352 294 L HN -0.177 8.067 8.230 0.023 0.000 0.421 295 A N -1.016 121.815 122.820 0.018 0.000 2.402 295 A HA 0.752 nan 4.320 nan 0.000 0.291 295 A C -2.220 175.368 177.584 0.007 0.000 1.051 295 A CA -0.481 51.572 52.037 0.027 0.000 0.716 295 A CB 2.699 21.724 19.000 0.041 0.000 1.223 295 A HN 0.366 8.523 8.150 0.011 0.000 0.425 296 T N 4.241 118.789 114.554 -0.010 0.000 2.864 296 T HA 0.621 nan 4.350 nan 0.000 0.299 296 T C -0.042 174.617 174.700 -0.067 0.000 1.166 296 T CA -1.630 60.443 62.100 -0.044 0.000 1.007 296 T CB 3.272 72.101 68.868 -0.065 0.000 1.219 296 T HN 0.550 8.788 8.240 -0.002 0.000 0.506 297 T N 0.703 115.197 114.554 -0.100 0.000 3.067 297 T HA 0.277 nan 4.350 nan 0.000 0.261 297 T C 1.171 175.716 174.700 -0.259 0.000 1.110 297 T CA 0.278 62.303 62.100 -0.125 0.000 1.113 297 T CB 0.614 69.419 68.868 -0.105 0.000 0.917 297 T HN 0.560 8.742 8.240 -0.097 0.000 0.499 298 G N 1.253 109.843 108.800 -0.351 0.000 2.278 298 G HA2 -0.279 nan 3.960 nan 0.000 0.210 298 G HA3 -0.279 nan 3.960 nan 0.000 0.210 298 G C -0.498 174.046 174.900 -0.595 0.000 1.000 298 G CA 0.528 45.161 45.100 -0.778 0.000 0.635 298 G HN -0.015 8.082 8.290 -0.238 0.050 0.495 299 K N -0.053 120.155 120.400 -0.321 0.000 2.363 299 K HA 0.198 nan 4.320 nan 0.000 0.215 299 K C -0.234 176.300 176.600 -0.110 0.000 1.179 299 K CA 0.710 56.887 56.287 -0.183 0.000 0.856 299 K CB 1.988 34.407 32.500 -0.134 0.000 1.371 299 K HN 0.017 8.027 8.250 -0.269 0.078 0.455 300 E N -0.627 119.519 120.200 -0.090 0.000 2.281 300 E HA 0.233 nan 4.350 nan 0.000 0.257 300 E C -1.950 174.621 176.600 -0.048 0.000 0.971 300 E CA -2.174 54.194 56.400 -0.055 0.000 0.839 300 E CB 2.188 31.865 29.700 -0.037 0.000 1.238 300 E HN -0.264 8.038 8.360 -0.097 0.000 0.412 301 A N -1.738 121.067 122.820 -0.025 0.000 2.409 301 A HA 0.102 nan 4.320 nan 0.000 0.262 301 A C 1.344 178.926 177.584 -0.003 0.000 1.113 301 A CA -0.034 51.996 52.037 -0.012 0.000 0.790 301 A CB 0.569 19.570 19.000 0.002 0.000 1.046 301 A HN 0.319 8.458 8.150 -0.019 0.000 0.496 302 V N 4.816 124.731 119.914 0.002 0.000 2.392 302 V HA -0.369 nan 4.120 nan 0.000 0.249 302 V C 1.672 177.783 176.094 0.028 0.000 1.059 302 V CA 4.079 66.385 62.300 0.009 0.000 1.051 302 V CB -0.354 31.478 31.823 0.016 0.000 0.658 302 V HN 0.034 8.225 8.190 0.003 0.000 0.455 303 L N -3.799 117.452 121.223 0.046 0.000 2.551 303 L HA -0.290 nan 4.340 nan 0.000 0.228 303 L C 0.933 177.841 176.870 0.064 0.000 1.153 303 L CA 2.103 56.987 54.840 0.074 0.000 0.851 303 L CB -1.083 41.037 42.059 0.102 0.000 0.959 303 L HN -0.083 8.163 8.230 0.043 0.010 0.451 304 D N -2.096 118.327 120.400 0.038 0.000 2.379 304 D HA 0.025 nan 4.640 nan 0.000 0.208 304 D C 0.106 176.415 176.300 0.016 0.000 1.065 304 D CA 0.848 54.865 54.000 0.028 0.000 0.848 304 D CB 0.810 41.621 40.800 0.018 0.000 0.949 304 D HN -0.526 7.802 8.370 0.027 0.059 0.509 305 I N 1.875 122.452 120.570 0.012 0.000 2.598 305 I HA -0.278 nan 4.170 nan 0.000 0.284 305 I C -0.946 175.173 176.117 0.002 0.000 1.140 305 I CA 0.952 62.253 61.300 0.001 0.000 1.420 305 I CB 0.306 38.303 38.000 -0.005 0.000 1.387 305 I HN -0.843 7.333 8.210 0.017 0.045 0.553 306 V N 8.012 127.923 119.914 -0.006 0.000 2.408 306 V HA 0.084 nan 4.120 nan 0.000 0.267 306 V C -1.578 174.504 176.094 -0.020 0.000 1.047 306 V CA -3.167 59.124 62.300 -0.015 0.000 0.937 306 V CB -0.334 31.478 31.823 -0.018 0.000 0.999 306 V HN 0.114 8.299 8.190 -0.008 0.000 0.472 307 P HA 0.157 nan 4.420 nan 0.000 0.275 307 P C -0.962 176.320 177.300 -0.030 0.000 1.228 307 P CA -0.595 62.489 63.100 -0.027 0.000 0.786 307 P CB 0.960 32.644 31.700 -0.027 0.000 0.927 308 T N -4.872 109.667 114.554 -0.025 0.000 2.975 308 T HA 0.164 nan 4.350 nan 0.000 0.257 308 T C -0.088 174.601 174.700 -0.018 0.000 1.003 308 T CA -0.813 61.274 62.100 -0.021 0.000 0.932 308 T CB 1.426 70.286 68.868 -0.014 0.000 1.087 308 T HN 0.528 9.126 8.240 -0.023 -0.371 0.512 309 D N 1.758 122.146 120.400 -0.020 0.000 2.738 309 D HA 0.301 nan 4.640 nan 0.000 0.237 309 D C 0.818 177.089 176.300 -0.048 0.000 1.123 309 D CA -0.961 53.030 54.000 -0.014 0.000 0.856 309 D CB 3.321 44.129 40.800 0.013 0.000 1.552 309 D HN -0.453 8.149 8.370 -0.024 -0.247 0.480 310 I N -1.650 118.863 120.570 -0.094 0.000 2.567 310 I HA -0.146 nan 4.170 nan 0.000 0.257 310 I C 0.161 176.087 176.117 -0.319 0.000 1.184 310 I CA 1.700 62.879 61.300 -0.202 0.000 1.451 310 I CB 0.033 37.865 38.000 -0.280 0.000 1.089 310 I HN 0.533 8.705 8.210 -0.063 0.000 0.441 311 H N -2.291 116.817 119.070 0.064 0.000 2.487 311 H HA 0.314 nan 4.556 nan 0.000 0.290 311 H C -0.890 174.429 175.328 -0.014 0.000 1.081 311 H CA -1.700 54.387 56.048 0.066 0.000 1.116 311 H CB -0.803 29.010 29.762 0.085 0.000 1.560 311 H HN -0.567 7.931 8.280 -0.049 -0.248 0.548 312 Q N 1.568 121.365 119.800 -0.005 0.000 2.361 312 Q HA -0.106 nan 4.340 nan 0.000 0.276 312 Q C -0.995 174.969 176.000 -0.061 0.000 1.022 312 Q CA 0.586 56.375 55.803 -0.023 0.000 0.898 312 Q CB 0.922 29.639 28.738 -0.036 0.000 1.246 312 Q HN -0.516 7.560 8.270 -0.043 0.168 0.410 313 R N 2.640 123.113 120.500 -0.045 0.000 2.674 313 R HA 0.775 nan 4.340 nan 0.000 0.266 313 R C -1.278 174.988 176.300 -0.057 0.000 1.016 313 R CA -1.042 55.020 56.100 -0.064 0.000 1.062 313 R CB 2.480 32.751 30.300 -0.047 0.000 1.142 313 R HN 0.203 8.456 8.270 -0.028 0.000 0.517 314 A N 0.565 123.348 122.820 -0.062 0.000 2.566 314 A HA 0.430 nan 4.320 nan 0.000 0.297 314 A C -3.306 174.265 177.584 -0.022 0.000 1.059 314 A CA -2.413 49.600 52.037 -0.041 0.000 0.691 314 A CB 1.948 20.923 19.000 -0.042 0.000 1.282 314 A HN 0.618 8.721 8.150 -0.080 0.000 0.401 315 P HA 0.186 nan 4.420 nan 0.000 0.271 315 P C -1.738 175.575 177.300 0.022 0.000 1.218 315 P CA 0.073 63.188 63.100 0.025 0.000 0.780 315 P CB 0.460 32.158 31.700 -0.003 0.000 0.901 316 I N 2.322 122.930 120.570 0.064 0.000 2.722 316 I HA 0.360 nan 4.170 nan 0.000 0.292 316 I C -2.352 173.807 176.117 0.069 0.000 1.267 316 I CA -0.862 60.479 61.300 0.069 0.000 1.036 316 I CB 4.306 42.374 38.000 0.112 0.000 1.281 316 I HN 0.420 8.585 8.210 0.104 0.107 0.423 317 I N 6.785 127.377 120.570 0.038 0.000 2.534 317 I HA 0.777 nan 4.170 nan 0.000 0.288 317 I C -2.177 173.973 176.117 0.056 0.000 1.077 317 I CA -0.759 60.548 61.300 0.011 0.000 1.051 317 I CB 2.854 40.821 38.000 -0.055 0.000 1.234 317 I HN 0.483 8.708 8.210 0.025 0.000 0.425 318 L N 2.117 123.411 121.223 0.119 0.000 2.479 318 L HA 0.965 nan 4.340 nan 0.000 0.255 318 L C -1.583 175.364 176.870 0.128 0.000 1.026 318 L CA -1.802 53.107 54.840 0.116 0.000 0.842 318 L CB 3.050 45.195 42.059 0.143 0.000 1.444 318 L HN 0.756 9.079 8.230 0.155 0.000 0.409 319 G N -2.311 106.544 108.800 0.091 0.000 2.288 319 G HA2 -0.102 nan 3.960 nan 0.000 0.227 319 G HA3 -0.102 nan 3.960 nan 0.000 0.227 319 G C -1.870 173.067 174.900 0.061 0.000 1.339 319 G CA 0.343 45.498 45.100 0.092 0.000 1.057 319 G HN 0.019 8.349 8.290 0.067 0.000 0.470 320 S N 2.380 118.119 115.700 0.065 0.000 2.549 320 S HA 0.295 nan 4.470 nan 0.000 0.286 320 S C -0.512 174.116 174.600 0.048 0.000 1.314 320 S CA -0.798 57.429 58.200 0.045 0.000 1.062 320 S CB -0.496 62.731 63.200 0.046 0.000 0.865 320 S HN 0.049 8.412 8.310 0.088 0.000 0.498 321 P HA -0.245 nan 4.420 nan 0.000 0.215 321 P C 1.625 178.948 177.300 0.040 0.000 1.157 321 P CA 2.721 65.838 63.100 0.027 0.000 0.874 321 P CB 0.262 31.971 31.700 0.016 0.000 0.790 322 E N -1.815 118.415 120.200 0.050 0.000 2.106 322 E HA -0.374 nan 4.350 nan 0.000 0.192 322 E C 2.504 179.162 176.600 0.096 0.000 0.984 322 E CA 3.423 59.862 56.400 0.065 0.000 0.806 322 E CB -0.535 29.206 29.700 0.067 0.000 0.750 322 E HN -0.024 8.363 8.360 0.045 0.000 0.458 323 D N -0.176 120.299 120.400 0.126 0.000 2.117 323 D HA -0.217 nan 4.640 nan 0.000 0.198 323 D C 2.444 178.796 176.300 0.086 0.000 0.982 323 D CA 3.481 57.588 54.000 0.180 0.000 0.828 323 D CB -0.056 40.891 40.800 0.245 0.000 0.967 323 D HN -0.361 8.079 8.370 0.116 0.000 0.464 324 V N 0.264 120.201 119.914 0.039 0.000 2.307 324 V HA -0.368 nan 4.120 nan 0.000 0.245 324 V C 2.224 178.314 176.094 -0.006 0.000 1.045 324 V CA 4.669 66.957 62.300 -0.019 0.000 1.024 324 V CB -0.784 31.039 31.823 -0.001 0.000 0.651 324 V HN 0.176 8.401 8.190 0.058 0.000 0.449 325 T N 1.971 116.540 114.554 0.025 0.000 2.737 325 T HA -0.436 nan 4.350 nan 0.000 0.269 325 T C 1.378 176.107 174.700 0.049 0.000 1.040 325 T CA 5.097 67.216 62.100 0.032 0.000 1.142 325 T CB -0.738 68.150 68.868 0.035 0.000 0.861 325 T HN 0.235 8.495 8.240 0.033 0.000 0.456 326 E N 1.713 121.958 120.200 0.075 0.000 2.051 326 E HA -0.314 nan 4.350 nan 0.000 0.192 326 E C 1.872 178.542 176.600 0.115 0.000 0.991 326 E CA 3.105 59.575 56.400 0.115 0.000 0.799 326 E CB -0.009 29.805 29.700 0.190 0.000 0.748 326 E HN -0.253 8.063 8.360 0.082 0.093 0.449 327 L N -0.124 121.101 121.223 0.004 0.000 2.141 327 L HA -0.220 nan 4.340 nan 0.000 0.209 327 L C 1.667 178.579 176.870 0.071 0.000 1.094 327 L CA 2.657 57.432 54.840 -0.108 0.000 0.763 327 L CB -0.195 41.556 42.059 -0.512 0.000 0.908 327 L HN -0.541 7.586 8.230 -0.047 0.074 0.437 328 L N -1.062 120.207 121.223 0.077 0.000 2.046 328 L HA -0.539 nan 4.340 nan 0.000 0.208 328 L C 2.064 179.010 176.870 0.127 0.000 1.077 328 L CA 3.605 58.516 54.840 0.118 0.000 0.747 328 L CB -0.648 41.438 42.059 0.046 0.000 0.896 328 L HN 0.268 8.425 8.230 0.030 0.090 0.432 329 E N -0.697 119.555 120.200 0.086 0.000 2.118 329 E HA -0.394 nan 4.350 nan 0.000 0.195 329 E C 2.727 179.378 176.600 0.085 0.000 0.992 329 E CA 3.426 59.870 56.400 0.072 0.000 0.804 329 E CB -0.192 29.540 29.700 0.053 0.000 0.741 329 E HN -0.236 8.166 8.360 0.071 0.000 0.458 330 I N -0.634 119.992 120.570 0.094 0.000 2.394 330 I HA -0.444 nan 4.170 nan 0.000 0.251 330 I C 2.102 178.305 176.117 0.144 0.000 1.136 330 I CA 3.581 64.940 61.300 0.098 0.000 1.425 330 I CB -0.074 37.959 38.000 0.055 0.000 1.079 330 I HN -0.702 7.478 8.210 0.094 0.086 0.425 331 Y N -1.216 119.137 120.300 0.087 0.000 2.263 331 Y HA -0.437 nan 4.550 nan 0.000 0.292 331 Y C 2.952 178.898 175.900 0.077 0.000 1.130 331 Y CA 3.830 61.976 58.100 0.077 0.000 1.179 331 Y CB -0.363 38.101 38.460 0.007 0.000 0.998 331 Y HN -0.308 8.027 8.280 0.236 0.087 0.532 332 Q N -0.617 119.303 119.800 0.201 0.000 2.096 332 Q HA -0.387 nan 4.340 nan 0.000 0.204 332 Q C 2.253 178.287 176.000 0.058 0.000 0.982 332 Q CA 3.176 59.042 55.803 0.106 0.000 0.850 332 Q CB -0.259 28.518 28.738 0.065 0.000 0.901 332 Q HN 0.127 8.516 8.270 0.199 0.000 0.422 333 K N -0.985 119.429 120.400 0.023 0.000 2.103 333 K HA -0.275 nan 4.320 nan 0.000 0.207 333 K C 1.224 177.713 176.600 -0.185 0.000 1.048 333 K CA 2.484 58.710 56.287 -0.102 0.000 0.930 333 K CB -0.038 32.368 32.500 -0.157 0.000 0.716 333 K HN -0.521 7.762 8.250 0.054 0.000 0.444 334 H N -3.823 115.258 119.070 0.018 0.000 2.524 334 H HA 0.049 nan 4.556 nan 0.000 0.280 334 H C -1.136 174.216 175.328 0.040 0.000 1.018 334 H CA -0.222 55.835 56.048 0.014 0.000 1.165 334 H CB 0.288 30.041 29.762 -0.016 0.000 1.411 334 H HN -0.489 7.717 8.280 0.139 0.158 0.569 335 A N 0.000 122.881 122.820 0.102 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.087 52.037 0.083 0.000 0.836 335 A CB 0.000 19.054 19.000 0.090 0.000 0.831 335 A HN 0.000 8.134 8.150 0.067 0.056 0.486