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 3cqf_1_A DATA FIRST_RESID 46 DATA SEQUENCE KNASDINTGI ANLKYDSRDI LAVNGDKVES FIPKESINSN GKFVVVEREK DATA SEQUENCE KSLTTSPVDI LIIDSVVNRT YPGAVQLANK AFADNQPSLL VAKRKPLNIS DATA SEQUENCE IDLPGMRKEN TITVQNPTYG NVAGAVDDLV STWNEKYSTT HTLPARMQYT DATA SEQUENCE ESMVYSKSQI ASALNVNAKY LDNSLNIDFN AVANGEKKVM VAAYKQIFYT DATA SEQUENCE VSAELPNNPS DLFDNSVTFD ELTRKGVSNS APPVMVSNVA YGRTVYVKLE DATA SEQUENCE TTSKSKDVQA AFKALLKNNS VETSGQYKDI FEESTFTAVV LGGDXXXXXK DATA SEQUENCE VVTKDFNEIR NIIKDNAELS FKNPAYPISY TSTFLKDNAT AAVHNNTDYI DATA SEQUENCE ETTTTEYSSA KMTLDHYGAY VAQFDVSWDE FTFDQNGKEV LTHKTWEGSG DATA SEQUENCE KDKTAHYSTV IPLPPNSKNI KIVARECTGL AWEWWRTIIN EQNVPLTNEI DATA SEQUENCE KVSIGGTTLY PTATISH 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 46 K HA 0.000 nan 4.320 nan 0.000 0.191 46 K C 0.000 176.613 176.600 0.021 0.000 0.988 46 K CA 0.000 56.300 56.287 0.022 0.000 0.838 46 K CB 0.000 32.515 32.500 0.025 0.000 1.064 47 N N 0.350 119.067 118.700 0.029 0.000 2.159 47 N HA 0.398 5.138 4.740 0.000 0.000 0.217 47 N C 1.579 177.113 175.510 0.040 0.000 1.223 47 N CA 1.131 54.199 53.050 0.030 0.000 0.896 47 N CB 0.779 39.288 38.487 0.036 0.000 1.064 47 N HN 0.682 nan 8.380 nan 0.000 0.518 48 A N 0.578 123.428 122.820 0.049 0.000 2.076 48 A HA -0.171 4.149 4.320 0.000 0.000 0.220 48 A C 2.278 179.886 177.584 0.040 0.000 1.160 48 A CA 1.784 53.861 52.037 0.067 0.000 0.653 48 A CB -0.918 18.125 19.000 0.070 0.000 0.801 48 A HN 0.434 nan 8.150 nan 0.000 0.455 49 S N -0.163 115.548 115.700 0.018 0.000 2.402 49 S HA -0.157 4.314 4.470 0.000 0.000 0.229 49 S C 1.427 176.003 174.600 -0.041 0.000 1.021 49 S CA 1.512 59.709 58.200 -0.005 0.000 0.974 49 S CB -0.460 62.737 63.200 -0.005 0.000 0.800 49 S HN 0.638 nan 8.310 nan 0.000 0.484 50 D N 0.778 121.155 120.400 -0.038 0.000 2.323 50 D HA 0.092 4.732 4.640 0.000 0.000 0.209 50 D C 1.866 178.043 176.300 -0.206 0.000 0.973 50 D CA 0.570 54.509 54.000 -0.102 0.000 0.874 50 D CB 0.015 40.800 40.800 -0.026 0.000 0.930 50 D HN 0.478 nan 8.370 nan 0.000 0.521 51 I N 1.671 122.203 120.570 -0.064 0.000 2.163 51 I HA -0.225 3.945 4.170 0.000 0.000 0.240 51 I C 2.038 178.083 176.117 -0.120 0.000 1.081 51 I CA 0.854 62.140 61.300 -0.023 0.000 1.353 51 I CB -0.388 37.693 38.000 0.135 0.000 1.054 51 I HN -0.074 nan 8.210 nan 0.000 0.407 52 N N 0.784 119.449 118.700 -0.057 0.000 2.084 52 N HA -0.138 4.602 4.740 0.000 0.000 0.190 52 N C 1.866 177.299 175.510 -0.128 0.000 1.030 52 N CA 1.822 54.843 53.050 -0.049 0.000 0.849 52 N CB -0.844 37.635 38.487 -0.013 0.000 1.012 52 N HN 0.293 nan 8.380 nan 0.000 0.423 53 T N 0.421 114.869 114.554 -0.175 0.000 2.708 53 T HA -0.063 4.287 4.350 0.000 0.000 0.266 53 T C 1.938 176.444 174.700 -0.323 0.000 1.037 53 T CA 1.502 63.489 62.100 -0.189 0.000 1.146 53 T CB -0.742 68.033 68.868 -0.156 0.000 0.865 53 T HN 0.420 nan 8.240 nan 0.000 0.435 54 G N 1.767 110.161 108.800 -0.678 0.000 2.459 54 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 54 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 54 G C 1.512 176.017 174.900 -0.659 0.000 1.183 54 G CA 0.485 44.804 45.100 -1.302 0.000 0.776 54 G HN 0.383 nan 8.290 nan 0.000 0.552 55 I N 1.828 122.141 120.570 -0.429 0.000 2.179 55 I HA -0.180 3.991 4.170 0.000 0.000 0.242 55 I C 3.323 179.456 176.117 0.026 0.000 1.088 55 I CA 1.371 62.676 61.300 0.009 0.000 1.357 55 I CB -1.153 36.899 38.000 0.087 0.000 1.051 55 I HN 0.277 nan 8.210 nan 0.000 0.409 56 A N 0.456 123.255 122.820 -0.034 0.000 2.084 56 A HA -0.240 4.080 4.320 0.000 0.000 0.221 56 A C 2.038 179.626 177.584 0.005 0.000 1.161 56 A CA 1.801 53.835 52.037 -0.006 0.000 0.653 56 A CB -0.842 18.139 19.000 -0.031 0.000 0.802 56 A HN 0.532 nan 8.150 nan 0.000 0.457 57 N N -0.759 117.934 118.700 -0.010 0.000 2.422 57 N HA 0.106 4.847 4.740 0.000 0.000 0.181 57 N C -0.177 175.376 175.510 0.071 0.000 1.080 57 N CA -0.096 52.963 53.050 0.015 0.000 0.893 57 N CB 0.018 38.498 38.487 -0.011 0.000 0.973 57 N HN 0.414 nan 8.380 nan 0.000 0.456 58 L N 1.899 123.197 121.223 0.125 0.000 2.485 58 L HA 0.110 4.450 4.340 0.000 0.000 0.275 58 L C 0.766 177.756 176.870 0.201 0.000 1.207 58 L CA 0.283 55.232 54.840 0.181 0.000 0.855 58 L CB 0.244 42.434 42.059 0.219 0.000 1.114 58 L HN 0.019 nan 8.230 nan 0.000 0.485 59 K N 3.578 124.096 120.400 0.196 0.000 2.207 59 K HA 0.763 5.083 4.320 0.000 0.000 0.255 59 K C -1.008 175.766 176.600 0.291 0.000 0.941 59 K CA -0.478 55.892 56.287 0.139 0.000 0.825 59 K CB 1.704 34.234 32.500 0.050 0.000 1.119 59 K HN 0.713 nan 8.250 nan 0.000 0.430 60 Y N -1.036 119.213 120.300 -0.084 0.000 2.717 60 Y HA 0.493 5.043 4.550 0.000 0.000 0.345 60 Y C -1.326 174.508 175.900 -0.110 0.000 1.187 60 Y CA -1.576 56.465 58.100 -0.099 0.000 1.128 60 Y CB 1.019 39.397 38.460 -0.136 0.000 1.360 60 Y HN 0.700 nan 8.280 nan 0.000 0.467 61 D N 0.723 121.097 120.400 -0.042 0.000 2.340 61 D HA 0.361 5.001 4.640 0.000 0.000 0.240 61 D C -0.122 176.210 176.300 0.053 0.000 1.001 61 D CA -0.361 53.583 54.000 -0.093 0.000 0.888 61 D CB 2.314 43.073 40.800 -0.069 0.000 1.310 61 D HN 0.644 nan 8.370 nan 0.000 0.474 62 S N 1.476 117.233 115.700 0.095 0.000 2.383 62 S HA -0.129 4.342 4.470 0.000 0.000 0.227 62 S C 2.366 177.136 174.600 0.283 0.000 1.026 62 S CA 1.521 59.874 58.200 0.255 0.000 0.981 62 S CB -0.715 62.724 63.200 0.398 0.000 0.818 62 S HN 0.753 nan 8.310 nan 0.000 0.472 63 R N 1.865 122.473 120.500 0.181 0.000 2.139 63 R HA -0.147 4.194 4.340 0.000 0.000 0.243 63 R C 1.791 178.144 176.300 0.089 0.000 1.145 63 R CA 1.911 58.040 56.100 0.049 0.000 0.976 63 R CB -1.554 28.602 30.300 -0.240 0.000 0.866 63 R HN 0.455 nan 8.270 nan 0.000 0.449 64 D N 0.402 120.845 120.400 0.072 0.000 2.113 64 D HA -0.040 4.600 4.640 0.000 0.000 0.206 64 D C 2.120 178.460 176.300 0.066 0.000 0.979 64 D CA 1.750 55.783 54.000 0.056 0.000 0.862 64 D CB -0.199 40.628 40.800 0.045 0.000 1.013 64 D HN 0.555 nan 8.370 nan 0.000 0.455 65 I N -1.298 119.318 120.570 0.078 0.000 2.614 65 I HA -0.037 4.133 4.170 0.000 0.000 0.258 65 I C 1.223 177.363 176.117 0.039 0.000 1.189 65 I CA 0.879 62.208 61.300 0.047 0.000 1.462 65 I CB -0.116 37.898 38.000 0.022 0.000 1.092 65 I HN -0.144 nan 8.210 nan 0.000 0.442 66 L N 2.085 123.345 121.223 0.061 0.000 2.935 66 L HA 0.627 4.967 4.340 0.000 0.000 0.243 66 L C 0.007 176.895 176.870 0.031 0.000 1.313 66 L CA -0.478 54.361 54.840 -0.001 0.000 0.969 66 L CB 0.424 42.444 42.059 -0.065 0.000 1.320 66 L HN 0.287 nan 8.230 nan 0.000 0.511 67 A N 0.521 123.370 122.820 0.049 0.000 2.356 67 A HA 0.877 5.197 4.320 0.000 0.000 0.323 67 A C -0.832 176.774 177.584 0.037 0.000 1.119 67 A CA -0.439 51.637 52.037 0.064 0.000 0.790 67 A CB 2.151 21.194 19.000 0.071 0.000 1.273 67 A HN 0.056 nan 8.150 nan 0.000 0.452 68 V N 1.186 121.120 119.914 0.034 0.000 2.914 68 V HA 0.601 4.722 4.120 0.000 0.000 0.314 68 V C -0.890 175.217 176.094 0.022 0.000 1.084 68 V CA -0.703 61.609 62.300 0.021 0.000 0.963 68 V CB 2.487 34.316 31.823 0.010 0.000 1.025 68 V HN 1.010 nan 8.190 nan 0.000 0.432 69 N N 0.972 119.682 118.700 0.016 0.000 2.406 69 N HA 0.585 5.325 4.740 0.000 0.000 0.283 69 N C -0.189 175.328 175.510 0.012 0.000 1.074 69 N CA -0.261 52.799 53.050 0.017 0.000 0.916 69 N CB 1.977 40.475 38.487 0.019 0.000 1.639 69 N HN 0.934 nan 8.380 nan 0.000 0.485 70 G N 0.066 108.875 108.800 0.015 0.000 2.572 70 G HA2 0.256 4.216 3.960 0.000 0.000 0.261 70 G HA3 0.256 4.216 3.960 0.000 0.000 0.261 70 G C -0.844 174.069 174.900 0.022 0.000 1.197 70 G CA -0.416 44.693 45.100 0.016 0.000 0.870 70 G HN 0.593 nan 8.290 nan 0.000 0.548 71 D N 0.426 120.837 120.400 0.020 0.000 2.380 71 D HA 0.471 5.111 4.640 0.000 0.000 0.230 71 D C 0.762 177.081 176.300 0.031 0.000 1.154 71 D CA 0.213 54.225 54.000 0.020 0.000 0.859 71 D CB 0.503 41.310 40.800 0.010 0.000 1.045 71 D HN 0.763 nan 8.370 nan 0.000 0.495 72 K N 1.135 121.555 120.400 0.033 0.000 2.407 72 K HA -0.121 4.199 4.320 0.000 0.000 0.244 72 K C 1.011 177.642 176.600 0.051 0.000 1.067 72 K CA 0.977 57.288 56.287 0.040 0.000 1.124 72 K CB -1.139 31.379 32.500 0.032 0.000 0.704 72 K HN 0.296 nan 8.250 nan 0.000 0.432 73 V N 2.073 122.026 119.914 0.066 0.000 2.244 73 V HA -0.052 4.068 4.120 0.000 0.000 0.235 73 V C 1.403 177.557 176.094 0.100 0.000 1.026 73 V CA 2.698 65.046 62.300 0.081 0.000 0.990 73 V CB -1.143 30.733 31.823 0.088 0.000 0.640 73 V HN 1.719 nan 8.190 nan 0.000 0.463 74 E N -0.655 119.632 120.200 0.145 0.000 4.923 74 E HA -0.018 4.332 4.350 0.000 0.000 0.459 74 E C -0.556 176.157 176.600 0.188 0.000 2.486 74 E CA 0.135 56.613 56.400 0.129 0.000 2.627 74 E CB -0.649 29.106 29.700 0.092 0.000 0.728 74 E HN 0.810 nan 8.360 nan 0.000 0.554 75 S N 0.437 116.218 115.700 0.135 0.000 2.526 75 S HA 0.897 5.367 4.470 0.000 0.000 0.293 75 S C -0.768 173.884 174.600 0.087 0.000 1.092 75 S CA -0.254 57.926 58.200 -0.033 0.000 0.980 75 S CB 0.997 64.121 63.200 -0.128 0.000 1.048 75 S HN 1.071 nan 8.310 nan 0.000 0.483 76 F N -0.729 119.199 119.950 -0.037 0.000 2.686 76 F HA 0.670 5.197 4.527 0.000 0.000 0.311 76 F C -1.372 174.398 175.800 -0.050 0.000 1.128 76 F CA -1.664 56.308 58.000 -0.046 0.000 0.946 76 F CB 0.764 39.726 39.000 -0.064 0.000 1.336 76 F HN 0.474 nan 8.300 nan 0.000 0.457 77 I N 2.441 123.075 120.570 0.106 0.000 2.291 77 I HA 0.271 4.442 4.170 0.000 0.000 0.292 77 I C -1.841 174.332 176.117 0.093 0.000 1.064 77 I CA -1.648 59.663 61.300 0.019 0.000 1.269 77 I CB 1.064 39.065 38.000 0.003 0.000 1.418 77 I HN 0.421 nan 8.210 nan 0.000 0.485 78 P HA -0.121 nan 4.420 nan 0.000 0.220 78 P C -0.008 177.284 177.300 -0.014 0.000 1.148 78 P CA 1.218 64.392 63.100 0.125 0.000 0.803 78 P CB 0.172 31.907 31.700 0.058 0.000 0.782 79 K N -0.532 119.817 120.400 -0.084 0.000 2.616 79 K HA 0.354 4.674 4.320 0.000 0.000 0.255 79 K C -1.602 174.867 176.600 -0.219 0.000 0.995 79 K CA -0.493 55.659 56.287 -0.225 0.000 0.860 79 K CB 1.250 33.579 32.500 -0.284 0.000 1.264 79 K HN -0.186 nan 8.250 nan 0.000 0.451 80 E N 2.590 122.640 120.200 -0.249 0.000 2.388 80 E HA 0.310 4.660 4.350 0.000 0.000 0.282 80 E C -1.472 175.043 176.600 -0.141 0.000 1.026 80 E CA -0.467 55.860 56.400 -0.121 0.000 0.820 80 E CB 1.312 30.977 29.700 -0.059 0.000 1.226 80 E HN 0.614 nan 8.360 nan 0.000 0.432 81 S N 4.529 120.188 115.700 -0.069 0.000 2.718 81 S HA 0.871 5.341 4.470 0.000 0.000 0.292 81 S C -0.112 174.366 174.600 -0.204 0.000 1.125 81 S CA -0.532 57.532 58.200 -0.226 0.000 1.013 81 S CB 1.488 64.525 63.200 -0.271 0.000 1.192 81 S HN 0.605 nan 8.310 nan 0.000 0.535 82 I N 0.392 120.772 120.570 -0.317 0.000 2.526 82 I HA 0.256 4.426 4.170 0.000 0.000 0.305 82 I C -2.433 173.598 176.117 -0.143 0.000 1.951 82 I CA -0.336 60.874 61.300 -0.151 0.000 0.938 82 I CB 1.406 39.349 38.000 -0.096 0.000 1.543 82 I HN 1.021 nan 8.210 nan 0.000 0.609 83 N N 3.492 122.178 118.700 -0.023 0.000 2.476 83 N HA 0.562 5.302 4.740 0.000 0.000 0.257 83 N C -1.195 174.334 175.510 0.031 0.000 0.970 83 N CA -0.247 52.825 53.050 0.036 0.000 0.938 83 N CB 1.790 40.341 38.487 0.106 0.000 1.144 83 N HN 0.474 nan 8.380 nan 0.000 0.500 84 S N 1.631 117.348 115.700 0.029 0.000 2.549 84 S HA 0.392 4.862 4.470 0.000 0.000 0.280 84 S C -0.032 174.590 174.600 0.036 0.000 1.109 84 S CA -0.615 57.601 58.200 0.027 0.000 0.905 84 S CB 0.616 63.822 63.200 0.010 0.000 1.081 84 S HN 0.760 nan 8.310 nan 0.000 0.477 85 N N 1.705 120.424 118.700 0.032 0.000 2.857 85 N HA -0.235 4.505 4.740 0.000 0.000 0.242 85 N C 0.875 176.410 175.510 0.042 0.000 0.983 85 N CA 1.804 54.873 53.050 0.031 0.000 0.934 85 N CB -1.537 36.966 38.487 0.026 0.000 1.115 85 N HN 1.572 nan 8.380 nan 0.000 0.593 86 G N -1.696 107.137 108.800 0.056 0.000 2.176 86 G HA2 -0.147 3.813 3.960 0.000 0.000 0.232 86 G HA3 -0.147 3.813 3.960 0.000 0.000 0.232 86 G C 0.064 175.024 174.900 0.100 0.000 0.986 86 G CA 1.305 46.447 45.100 0.070 0.000 0.643 86 G HN 0.984 nan 8.290 nan 0.000 0.522 87 K N 0.024 120.486 120.400 0.104 0.000 2.183 87 K HA 0.746 5.066 4.320 0.000 0.000 0.274 87 K C -0.302 176.426 176.600 0.213 0.000 1.009 87 K CA -0.499 55.881 56.287 0.155 0.000 0.888 87 K CB 0.951 33.518 32.500 0.112 0.000 1.078 87 K HN 1.069 nan 8.250 nan 0.000 0.459 88 F N 2.811 122.850 119.950 0.149 0.000 2.506 88 F HA 0.406 4.933 4.527 0.000 0.000 0.371 88 F C -0.142 175.801 175.800 0.240 0.000 1.078 88 F CA -0.173 57.929 58.000 0.170 0.000 1.195 88 F CB 0.765 39.872 39.000 0.178 0.000 1.099 88 F HN 0.217 nan 8.300 nan 0.000 0.548 89 V N 7.794 127.509 119.914 -0.332 0.000 2.326 89 V HA 0.240 4.361 4.120 0.000 0.000 0.281 89 V C -0.027 175.869 176.094 -0.329 0.000 1.015 89 V CA -0.983 61.212 62.300 -0.175 0.000 0.823 89 V CB 0.807 32.563 31.823 -0.113 0.000 1.009 89 V HN 0.633 nan 8.190 nan 0.000 0.436 90 V N 4.958 124.810 119.914 -0.104 0.000 3.139 90 V HA 0.217 4.337 4.120 0.000 0.000 0.307 90 V C 0.259 176.272 176.094 -0.135 0.000 1.095 90 V CA 0.090 62.313 62.300 -0.129 0.000 1.160 90 V CB 1.510 33.350 31.823 0.028 0.000 1.003 90 V HN 0.613 nan 8.190 nan 0.000 0.489 91 V N 3.163 122.966 119.914 -0.184 0.000 2.614 91 V HA 0.287 4.407 4.120 0.000 0.000 0.281 91 V C -0.258 175.738 176.094 -0.163 0.000 1.031 91 V CA -0.546 61.667 62.300 -0.145 0.000 0.899 91 V CB 1.459 33.207 31.823 -0.125 0.000 1.037 91 V HN 0.983 nan 8.190 nan 0.000 0.456 92 E N 3.405 123.514 120.200 -0.151 0.000 2.280 92 E HA 0.757 5.108 4.350 0.000 0.000 0.261 92 E C -0.359 176.153 176.600 -0.147 0.000 1.088 92 E CA -0.688 55.623 56.400 -0.149 0.000 0.915 92 E CB 1.421 31.038 29.700 -0.139 0.000 1.141 92 E HN 0.495 nan 8.360 nan 0.000 0.433 93 R N 0.831 121.254 120.500 -0.128 0.000 2.643 93 R HA 0.402 4.742 4.340 0.000 0.000 0.269 93 R C -1.332 174.814 176.300 -0.257 0.000 1.037 93 R CA -0.647 55.326 56.100 -0.212 0.000 0.894 93 R CB 2.165 32.409 30.300 -0.093 0.000 1.238 93 R HN 0.522 nan 8.270 nan 0.000 0.459 94 E N 0.933 120.804 120.200 -0.548 0.000 2.400 94 E HA 0.328 4.678 4.350 0.000 0.000 0.285 94 E C -1.717 174.498 176.600 -0.643 0.000 1.005 94 E CA -0.552 55.570 56.400 -0.464 0.000 0.816 94 E CB 1.631 31.176 29.700 -0.258 0.000 1.220 94 E HN 0.516 nan 8.360 nan 0.000 0.426 95 K N 3.426 123.547 120.400 -0.465 0.000 2.258 95 K HA 0.397 4.717 4.320 0.000 0.000 0.284 95 K C -0.497 175.944 176.600 -0.264 0.000 1.051 95 K CA -0.283 55.778 56.287 -0.376 0.000 0.923 95 K CB 0.645 33.063 32.500 -0.137 0.000 1.046 95 K HN 0.368 nan 8.250 nan 0.000 0.474 96 K N 0.409 120.611 120.400 -0.329 0.000 2.306 96 K HA 0.571 4.891 4.320 0.000 0.000 0.236 96 K C -0.364 176.282 176.600 0.077 0.000 1.013 96 K CA -0.901 55.326 56.287 -0.100 0.000 0.857 96 K CB 2.018 34.488 32.500 -0.051 0.000 1.214 96 K HN 0.623 nan 8.250 nan 0.000 0.449 97 S N 1.107 116.873 115.700 0.111 0.000 2.528 97 S HA 0.229 4.699 4.470 0.000 0.000 0.303 97 S C -0.049 174.633 174.600 0.137 0.000 1.123 97 S CA -0.909 57.369 58.200 0.130 0.000 1.138 97 S CB 0.053 63.295 63.200 0.070 0.000 0.984 97 S HN 0.544 nan 8.310 nan 0.000 0.474 98 L N 3.750 125.072 121.223 0.166 0.000 2.410 98 L HA 0.276 4.617 4.340 0.000 0.000 0.273 98 L C -0.289 176.598 176.870 0.029 0.000 1.144 98 L CA 0.399 55.277 54.840 0.064 0.000 0.863 98 L CB 0.904 42.932 42.059 -0.051 0.000 1.140 98 L HN 0.798 nan 8.230 nan 0.000 0.463 99 T N 2.627 117.196 114.554 0.024 0.000 3.585 99 T HA 0.132 4.482 4.350 0.000 0.000 0.252 99 T C 0.263 174.976 174.700 0.021 0.000 1.382 99 T CA -0.428 61.687 62.100 0.025 0.000 1.584 99 T CB 0.266 69.153 68.868 0.032 0.000 0.892 99 T HN 0.666 nan 8.240 nan 0.000 0.671 100 T N 1.217 115.772 114.554 0.003 0.000 2.576 100 T HA 0.118 4.468 4.350 0.000 0.000 0.351 100 T C 1.040 175.750 174.700 0.016 0.000 1.066 100 T CA 0.046 62.142 62.100 -0.006 0.000 1.046 100 T CB 0.271 69.120 68.868 -0.032 0.000 0.999 100 T HN 0.392 nan 8.240 nan 0.000 0.544 101 S N 0.550 116.244 115.700 -0.011 0.000 2.814 101 S HA 0.234 4.704 4.470 0.000 0.000 0.193 101 S C -2.878 171.673 174.600 -0.083 0.000 0.786 101 S CA -0.831 57.360 58.200 -0.014 0.000 0.913 101 S CB -0.340 62.901 63.200 0.067 0.000 1.543 101 S HN 0.455 nan 8.310 nan 0.000 0.552 102 P HA 0.223 nan 4.420 nan 0.000 0.269 102 P C 0.466 177.683 177.300 -0.138 0.000 1.215 102 P CA -0.234 62.802 63.100 -0.105 0.000 0.780 102 P CB 0.781 32.417 31.700 -0.106 0.000 0.898 103 V N -2.742 117.104 119.914 -0.114 0.000 2.988 103 V HA 0.379 4.499 4.120 0.000 0.000 0.356 103 V C -0.169 175.852 176.094 -0.121 0.000 1.380 103 V CA 0.181 62.406 62.300 -0.125 0.000 1.184 103 V CB -0.252 31.516 31.823 -0.092 0.000 1.204 103 V HN 0.295 nan 8.190 nan 0.000 0.530 104 D N 2.155 122.476 120.400 -0.131 0.000 2.886 104 D HA 0.311 4.952 4.640 0.000 0.000 0.355 104 D C 0.141 176.320 176.300 -0.202 0.000 1.274 104 D CA -0.374 53.543 54.000 -0.138 0.000 0.836 104 D CB 1.101 41.847 40.800 -0.090 0.000 1.109 104 D HN 0.248 nan 8.370 nan 0.000 0.488 105 I N 2.357 122.735 120.570 -0.319 0.000 3.114 105 I HA -0.187 3.983 4.170 0.000 0.000 0.320 105 I C 1.439 177.340 176.117 -0.359 0.000 1.230 105 I CA 0.355 61.414 61.300 -0.402 0.000 1.440 105 I CB -1.215 36.287 38.000 -0.830 0.000 1.334 105 I HN 0.182 nan 8.210 nan 0.000 0.532 106 L N 6.310 127.423 121.223 -0.184 0.000 2.456 106 L HA 0.523 4.864 4.340 0.000 0.000 0.246 106 L C 0.048 176.880 176.870 -0.063 0.000 1.238 106 L CA -0.093 54.685 54.840 -0.103 0.000 0.826 106 L CB 0.352 42.379 42.059 -0.054 0.000 1.150 106 L HN 0.388 nan 8.230 nan 0.000 0.514 107 I N 1.371 121.935 120.570 -0.010 0.000 2.529 107 I HA 0.316 4.486 4.170 0.000 0.000 0.284 107 I C -0.444 175.661 176.117 -0.020 0.000 1.088 107 I CA -0.491 60.825 61.300 0.027 0.000 1.062 107 I CB 1.815 39.853 38.000 0.063 0.000 1.218 107 I HN 0.626 nan 8.210 nan 0.000 0.442 108 I N 2.109 122.661 120.570 -0.031 0.000 2.441 108 I HA 0.332 4.502 4.170 0.000 0.000 0.287 108 I C 0.871 176.944 176.117 -0.073 0.000 1.049 108 I CA -0.187 61.084 61.300 -0.049 0.000 1.381 108 I CB 0.838 38.814 38.000 -0.040 0.000 1.409 108 I HN 0.486 nan 8.210 nan 0.000 0.523 109 D N 4.001 124.343 120.400 -0.097 0.000 2.633 109 D HA -0.334 4.306 4.640 0.000 0.000 0.206 109 D C 2.240 178.483 176.300 -0.094 0.000 1.055 109 D CA 3.110 57.038 54.000 -0.120 0.000 0.903 109 D CB -0.192 40.535 40.800 -0.123 0.000 1.115 109 D HN 0.892 nan 8.370 nan 0.000 0.479 110 S N -0.779 114.875 115.700 -0.077 0.000 2.380 110 S HA -0.187 4.283 4.470 0.000 0.000 0.229 110 S C 1.687 176.239 174.600 -0.080 0.000 1.043 110 S CA 1.456 59.615 58.200 -0.069 0.000 1.038 110 S CB -0.623 62.544 63.200 -0.055 0.000 0.872 110 S HN 0.144 nan 8.310 nan 0.000 0.456 111 V N 2.137 122.003 119.914 -0.081 0.000 3.164 111 V HA 0.269 4.389 4.120 0.000 0.000 0.388 111 V C 1.493 177.518 176.094 -0.115 0.000 1.279 111 V CA 0.404 62.647 62.300 -0.095 0.000 1.426 111 V CB -0.040 31.733 31.823 -0.083 0.000 1.330 111 V HN 0.451 nan 8.190 nan 0.000 0.511 112 V N 2.503 122.342 119.914 -0.124 0.000 2.374 112 V HA -0.117 4.003 4.120 0.000 0.000 0.241 112 V C 2.029 178.013 176.094 -0.184 0.000 1.034 112 V CA 2.199 64.426 62.300 -0.121 0.000 1.037 112 V CB -0.190 31.582 31.823 -0.085 0.000 0.682 112 V HN 0.935 nan 8.190 nan 0.000 0.463 113 N N -0.507 118.000 118.700 -0.321 0.000 2.696 113 N HA -0.198 4.542 4.740 0.000 0.000 0.196 113 N C 1.480 176.791 175.510 -0.332 0.000 1.220 113 N CA 0.964 53.619 53.050 -0.659 0.000 0.940 113 N CB -0.186 37.938 38.487 -0.604 0.000 0.999 113 N HN 0.411 nan 8.380 nan 0.000 0.447 114 R N -1.076 119.301 120.500 -0.204 0.000 2.335 114 R HA 0.221 4.561 4.340 0.000 0.000 0.210 114 R C -0.367 175.742 176.300 -0.318 0.000 0.892 114 R CA 0.390 56.379 56.100 -0.184 0.000 1.048 114 R CB 0.838 31.028 30.300 -0.183 0.000 1.067 114 R HN 0.091 nan 8.270 nan 0.000 0.524 115 T N 1.248 115.628 114.554 -0.291 0.000 2.815 115 T HA 0.485 4.835 4.350 0.000 0.000 0.289 115 T C -1.358 173.209 174.700 -0.222 0.000 1.000 115 T CA -0.552 61.258 62.100 -0.483 0.000 0.958 115 T CB 0.846 69.396 68.868 -0.530 0.000 0.944 115 T HN 0.168 nan 8.240 nan 0.000 0.442 116 Y N 1.061 121.280 120.300 -0.135 0.000 2.624 116 Y HA 0.658 5.209 4.550 0.000 0.000 0.334 116 Y C -3.405 172.485 175.900 -0.018 0.000 1.155 116 Y CA -3.208 54.908 58.100 0.025 0.000 1.046 116 Y CB 0.399 38.996 38.460 0.229 0.000 1.316 116 Y HN 0.265 nan 8.280 nan 0.000 0.457 117 P HA 0.221 nan 4.420 nan 0.000 0.268 117 P C 0.796 178.225 177.300 0.216 0.000 1.204 117 P CA 2.284 65.489 63.100 0.175 0.000 0.768 117 P CB 0.986 32.797 31.700 0.186 0.000 0.842 118 G N 1.870 110.720 108.800 0.084 0.000 2.253 118 G HA2 -0.243 3.717 3.960 0.000 0.000 0.251 118 G HA3 -0.243 3.717 3.960 0.000 0.000 0.251 118 G C 0.517 175.442 174.900 0.043 0.000 0.998 118 G CA 0.050 45.197 45.100 0.078 0.000 0.621 118 G HN 0.849 nan 8.290 nan 0.000 0.524 119 A N -0.118 122.618 122.820 -0.139 0.000 2.483 119 A HA 0.577 4.897 4.320 0.000 0.000 0.238 119 A C 0.574 178.035 177.584 -0.204 0.000 1.070 119 A CA 0.825 52.624 52.037 -0.397 0.000 0.770 119 A CB 0.710 18.897 19.000 -1.355 0.000 1.008 119 A HN 1.207 nan 8.150 nan 0.000 0.497 120 V N 2.864 122.726 119.914 -0.087 0.000 2.483 120 V HA 0.464 4.584 4.120 0.000 0.000 0.295 120 V C 0.177 176.265 176.094 -0.010 0.000 1.035 120 V CA -0.274 62.029 62.300 0.005 0.000 0.896 120 V CB 1.204 33.110 31.823 0.139 0.000 0.986 120 V HN 1.032 nan 8.190 nan 0.000 0.447 121 Q N 3.033 122.849 119.800 0.027 0.000 2.501 121 Q HA 0.605 4.945 4.340 0.000 0.000 0.288 121 Q C -1.546 174.528 176.000 0.123 0.000 1.051 121 Q CA -0.934 54.881 55.803 0.020 0.000 0.788 121 Q CB 3.029 31.725 28.738 -0.070 0.000 1.469 121 Q HN 0.555 nan 8.270 nan 0.000 0.416 122 L N 1.445 122.739 121.223 0.118 0.000 2.260 122 L HA 0.468 4.808 4.340 0.000 0.000 0.289 122 L C 0.038 177.082 176.870 0.290 0.000 1.057 122 L CA -0.656 54.273 54.840 0.149 0.000 0.811 122 L CB 1.000 43.104 42.059 0.075 0.000 1.184 122 L HN 0.687 nan 8.230 nan 0.000 0.429 123 A N 4.256 127.240 122.820 0.273 0.000 2.785 123 A HA 0.300 4.620 4.320 0.000 0.000 0.294 123 A C -0.012 177.635 177.584 0.105 0.000 1.597 123 A CA -0.172 52.009 52.037 0.240 0.000 1.283 123 A CB -1.042 18.137 19.000 0.298 0.000 1.088 123 A HN 0.873 nan 8.150 nan 0.000 0.568 124 N N 0.016 118.814 118.700 0.163 0.000 3.243 124 N HA 0.215 4.955 4.740 0.000 0.000 0.280 124 N C 0.515 176.093 175.510 0.114 0.000 1.545 124 N CA -0.782 52.324 53.050 0.093 0.000 0.854 124 N CB 0.481 39.011 38.487 0.072 0.000 1.612 124 N HN -0.017 nan 8.380 nan 0.000 0.577 125 K N -0.518 119.925 120.400 0.071 0.000 2.152 125 K HA -0.043 4.277 4.320 0.000 0.000 0.206 125 K C 1.277 177.931 176.600 0.090 0.000 1.048 125 K CA 1.617 57.944 56.287 0.065 0.000 0.933 125 K CB -0.660 31.864 32.500 0.039 0.000 0.721 125 K HN 0.647 nan 8.250 nan 0.000 0.447 126 A N 0.377 123.255 122.820 0.096 0.000 2.067 126 A HA -0.077 4.243 4.320 0.000 0.000 0.217 126 A C 1.835 179.503 177.584 0.140 0.000 1.156 126 A CA 0.478 52.566 52.037 0.085 0.000 0.683 126 A CB -0.510 18.519 19.000 0.048 0.000 0.808 126 A HN 0.395 nan 8.150 nan 0.000 0.455 127 F N 1.421 121.379 119.950 0.013 0.000 2.039 127 F HA -0.018 4.509 4.527 0.000 0.000 0.294 127 F C 2.385 178.189 175.800 0.006 0.000 1.130 127 F CA 1.013 59.027 58.000 0.024 0.000 1.189 127 F CB -0.984 38.040 39.000 0.041 0.000 0.983 127 F HN 0.215 nan 8.300 nan 0.000 0.471 128 A N -0.825 122.226 122.820 0.386 0.000 2.298 128 A HA -0.209 4.111 4.320 0.000 0.000 0.215 128 A C 1.119 178.781 177.584 0.131 0.000 1.193 128 A CA 2.032 54.174 52.037 0.175 0.000 0.697 128 A CB -1.023 18.004 19.000 0.044 0.000 0.774 128 A HN 0.568 nan 8.150 nan 0.000 0.492 129 D N -1.947 118.533 120.400 0.134 0.000 2.540 129 D HA 0.191 4.831 4.640 0.000 0.000 0.229 129 D C 0.027 176.352 176.300 0.041 0.000 1.250 129 D CA 0.075 54.112 54.000 0.062 0.000 0.817 129 D CB -0.037 40.789 40.800 0.045 0.000 1.060 129 D HN 0.547 nan 8.370 nan 0.000 0.508 130 N N 0.056 118.790 118.700 0.056 0.000 2.901 130 N HA -0.165 4.575 4.740 0.000 0.000 0.248 130 N C -0.702 174.788 175.510 -0.033 0.000 1.044 130 N CA 0.331 53.383 53.050 0.002 0.000 0.847 130 N CB -0.510 37.974 38.487 -0.005 0.000 1.127 130 N HN 0.142 nan 8.380 nan 0.000 0.562 131 Q N -0.585 119.195 119.800 -0.033 0.000 2.928 131 Q HA 0.264 4.604 4.340 0.000 0.000 0.353 131 Q C -2.756 173.200 176.000 -0.073 0.000 0.870 131 Q CA -1.128 54.645 55.803 -0.051 0.000 0.963 131 Q CB 1.397 30.119 28.738 -0.027 0.000 1.419 131 Q HN 0.245 nan 8.270 nan 0.000 0.396 132 P HA 0.093 nan 4.420 nan 0.000 0.275 132 P C -0.151 177.076 177.300 -0.121 0.000 1.228 132 P CA -0.009 62.972 63.100 -0.199 0.000 0.786 132 P CB 0.964 32.378 31.700 -0.476 0.000 0.927 133 S N 2.002 117.666 115.700 -0.060 0.000 2.489 133 S HA 0.273 4.743 4.470 0.000 0.000 0.277 133 S C 0.303 174.870 174.600 -0.056 0.000 1.230 133 S CA -0.528 57.645 58.200 -0.045 0.000 1.053 133 S CB -0.157 63.036 63.200 -0.012 0.000 0.955 133 S HN 0.364 nan 8.310 nan 0.000 0.488 134 L N 4.141 125.326 121.223 -0.064 0.000 2.397 134 L HA 0.375 4.715 4.340 0.000 0.000 0.271 134 L C -0.162 176.700 176.870 -0.012 0.000 1.148 134 L CA -0.223 54.582 54.840 -0.059 0.000 0.825 134 L CB 0.614 42.644 42.059 -0.049 0.000 1.117 134 L HN 0.581 nan 8.230 nan 0.000 0.456 135 L N 5.772 127.004 121.223 0.014 0.000 2.504 135 L HA 0.326 4.666 4.340 0.000 0.000 0.249 135 L C -0.712 176.204 176.870 0.076 0.000 1.120 135 L CA -0.618 54.246 54.840 0.040 0.000 0.997 135 L CB 1.068 43.162 42.059 0.059 0.000 1.349 135 L HN 0.309 nan 8.230 nan 0.000 0.439 136 V N 3.833 123.783 119.914 0.061 0.000 2.493 136 V HA 0.443 4.563 4.120 0.000 0.000 0.292 136 V C 0.667 176.810 176.094 0.082 0.000 1.016 136 V CA 0.581 62.931 62.300 0.084 0.000 1.097 136 V CB 0.383 32.243 31.823 0.062 0.000 0.947 136 V HN 0.829 nan 8.190 nan 0.000 0.479 137 A N 5.765 128.664 122.820 0.133 0.000 2.605 137 A HA 0.565 4.885 4.320 0.000 0.000 0.294 137 A C -0.607 177.087 177.584 0.183 0.000 1.062 137 A CA -1.008 51.103 52.037 0.124 0.000 0.682 137 A CB 1.170 20.213 19.000 0.073 0.000 1.278 137 A HN 0.644 nan 8.150 nan 0.000 0.410 138 K N 1.231 121.717 120.400 0.142 0.000 2.436 138 K HA 0.283 4.604 4.320 0.000 0.000 0.275 138 K C -0.388 176.330 176.600 0.197 0.000 0.999 138 K CA 0.067 56.435 56.287 0.135 0.000 0.980 138 K CB 0.337 32.894 32.500 0.095 0.000 0.919 138 K HN 0.481 nan 8.250 nan 0.000 0.484 139 R N 2.495 123.074 120.500 0.132 0.000 2.670 139 R HA 0.286 4.627 4.340 0.000 0.000 0.289 139 R C -0.088 176.243 176.300 0.052 0.000 0.965 139 R CA -0.829 55.328 56.100 0.095 0.000 0.899 139 R CB 1.533 31.867 30.300 0.058 0.000 1.173 139 R HN 0.538 nan 8.270 nan 0.000 0.456 140 K N 2.377 122.789 120.400 0.020 0.000 2.149 140 K HA 0.227 4.548 4.320 0.000 0.000 0.245 140 K C -1.972 174.623 176.600 -0.008 0.000 1.024 140 K CA -1.219 55.073 56.287 0.007 0.000 0.899 140 K CB 0.073 32.570 32.500 -0.004 0.000 1.038 140 K HN 0.312 nan 8.250 nan 0.000 0.496 141 P HA 0.179 nan 4.420 nan 0.000 0.276 141 P C -1.287 176.001 177.300 -0.019 0.000 1.252 141 P CA -0.416 62.677 63.100 -0.011 0.000 0.802 141 P CB 0.622 32.317 31.700 -0.009 0.000 1.035 142 L N 1.081 122.293 121.223 -0.018 0.000 2.445 142 L HA 0.523 4.863 4.340 0.000 0.000 0.262 142 L C -1.230 175.630 176.870 -0.016 0.000 0.974 142 L CA -0.580 54.249 54.840 -0.019 0.000 0.822 142 L CB 1.919 43.968 42.059 -0.016 0.000 1.339 142 L HN 0.136 nan 8.230 nan 0.000 0.409 143 N N 5.744 124.435 118.700 -0.014 0.000 2.422 143 N HA 0.432 5.172 4.740 0.000 0.000 0.264 143 N C -0.742 174.762 175.510 -0.010 0.000 1.063 143 N CA -0.137 52.904 53.050 -0.015 0.000 0.959 143 N CB 1.602 40.081 38.487 -0.013 0.000 1.087 143 N HN 0.730 nan 8.380 nan 0.000 0.483 144 I N -0.957 119.603 120.570 -0.016 0.000 2.441 144 I HA 0.542 4.713 4.170 0.000 0.000 0.295 144 I C -0.466 175.633 176.117 -0.030 0.000 0.994 144 I CA -0.767 60.527 61.300 -0.011 0.000 1.144 144 I CB 1.788 39.784 38.000 -0.007 0.000 1.314 144 I HN 0.270 nan 8.210 nan 0.000 0.445 145 S N 6.760 122.444 115.700 -0.027 0.000 2.745 145 S HA 0.475 4.946 4.470 0.000 0.000 0.283 145 S C -0.387 174.178 174.600 -0.059 0.000 1.170 145 S CA -0.671 57.501 58.200 -0.046 0.000 1.119 145 S CB 0.942 64.123 63.200 -0.032 0.000 1.035 145 S HN 0.786 nan 8.310 nan 0.000 0.483 146 I N 2.441 122.945 120.570 -0.108 0.000 3.094 146 I HA -0.034 4.136 4.170 0.000 0.000 0.291 146 I C 0.573 176.618 176.117 -0.119 0.000 1.250 146 I CA 0.433 61.643 61.300 -0.149 0.000 1.401 146 I CB 0.632 38.460 38.000 -0.286 0.000 1.343 146 I HN 0.878 nan 8.210 nan 0.000 0.599 147 D N 5.899 126.240 120.400 -0.099 0.000 2.463 147 D HA 0.126 4.766 4.640 0.000 0.000 0.224 147 D C 0.262 176.483 176.300 -0.132 0.000 1.174 147 D CA -0.236 53.718 54.000 -0.078 0.000 0.829 147 D CB -0.203 40.587 40.800 -0.016 0.000 0.993 147 D HN 0.281 nan 8.370 nan 0.000 0.497 148 L N -0.009 121.047 121.223 -0.279 0.000 2.529 148 L HA 0.185 4.526 4.340 0.000 0.000 0.287 148 L C -0.418 176.305 176.870 -0.246 0.000 1.241 148 L CA 0.178 54.727 54.840 -0.485 0.000 0.857 148 L CB 0.333 41.742 42.059 -1.083 0.000 1.113 148 L HN 0.017 nan 8.230 nan 0.000 0.504 149 P HA -0.256 nan 4.420 nan 0.000 0.216 149 P C 1.051 178.397 177.300 0.078 0.000 1.151 149 P CA 1.998 65.215 63.100 0.195 0.000 0.953 149 P CB -0.445 31.540 31.700 0.475 0.000 0.789 150 G N -1.155 107.782 108.800 0.228 0.000 3.305 150 G HA2 0.201 4.162 3.960 0.000 0.000 0.203 150 G HA3 0.201 4.162 3.960 0.000 0.000 0.203 150 G C 0.885 175.634 174.900 -0.252 0.000 1.168 150 G CA 0.899 45.726 45.100 -0.454 0.000 1.411 150 G HN 0.937 nan 8.290 nan 0.000 0.524 151 M N -0.285 119.222 119.600 -0.156 0.000 2.851 151 M HA 0.003 4.484 4.480 0.000 0.000 0.452 151 M C 0.929 177.233 176.300 0.006 0.000 1.422 151 M CA 1.037 56.316 55.300 -0.035 0.000 1.003 151 M CB -1.710 30.906 32.600 0.026 0.000 1.625 151 M HN 0.585 nan 8.290 nan 0.000 0.525 152 R N 2.681 123.153 120.500 -0.047 0.000 2.607 152 R HA 0.890 5.230 4.340 0.000 0.000 0.261 152 R C 1.351 177.650 176.300 -0.002 0.000 1.051 152 R CA 0.089 56.183 56.100 -0.010 0.000 1.110 152 R CB 0.258 30.497 30.300 -0.102 0.000 1.158 152 R HN 0.664 nan 8.270 nan 0.000 0.543 153 K N 0.660 121.072 120.400 0.020 0.000 2.360 153 K HA 0.030 4.350 4.320 0.000 0.000 0.196 153 K C 0.668 177.268 176.600 0.000 0.000 1.049 153 K CA 0.923 57.217 56.287 0.011 0.000 1.049 153 K CB -0.242 32.271 32.500 0.023 0.000 0.881 153 K HN 0.832 nan 8.250 nan 0.000 0.542 154 E N 0.993 121.193 120.200 0.000 0.000 2.349 154 E HA 0.002 4.353 4.350 0.000 0.000 0.201 154 E C 0.641 177.212 176.600 -0.047 0.000 1.087 154 E CA -0.013 56.381 56.400 -0.010 0.000 1.128 154 E CB -0.072 29.639 29.700 0.018 0.000 1.188 154 E HN 0.476 nan 8.360 nan 0.000 0.445 155 N N 0.114 118.778 118.700 -0.060 0.000 2.432 155 N HA -0.057 4.683 4.740 0.000 0.000 0.174 155 N C 0.445 175.907 175.510 -0.081 0.000 1.037 155 N CA 0.180 53.174 53.050 -0.093 0.000 0.892 155 N CB -0.405 38.019 38.487 -0.105 0.000 1.049 155 N HN -0.076 nan 8.380 nan 0.000 0.442 156 T N 1.964 116.484 114.554 -0.056 0.000 2.908 156 T HA 0.195 4.545 4.350 0.000 0.000 0.301 156 T C 0.209 174.880 174.700 -0.048 0.000 1.019 156 T CA 0.225 62.297 62.100 -0.047 0.000 1.152 156 T CB 0.203 69.053 68.868 -0.031 0.000 0.966 156 T HN 0.121 nan 8.240 nan 0.000 0.540 157 I N 1.980 122.519 120.570 -0.051 0.000 2.910 157 I HA 0.434 4.604 4.170 0.000 0.000 0.310 157 I C 0.362 176.456 176.117 -0.038 0.000 1.043 157 I CA -0.776 60.496 61.300 -0.047 0.000 1.053 157 I CB 2.330 40.295 38.000 -0.059 0.000 1.242 157 I HN 0.468 nan 8.210 nan 0.000 0.452 158 T N 4.249 118.783 114.554 -0.033 0.000 2.847 158 T HA 0.557 4.908 4.350 0.000 0.000 0.291 158 T C -0.962 173.720 174.700 -0.030 0.000 0.998 158 T CA -0.483 61.600 62.100 -0.028 0.000 0.967 158 T CB 0.623 69.479 68.868 -0.021 0.000 0.954 158 T HN 0.215 nan 8.240 nan 0.000 0.441 159 V N 6.323 126.218 119.914 -0.031 0.000 2.439 159 V HA 0.350 4.471 4.120 0.000 0.000 0.282 159 V C 1.158 177.236 176.094 -0.028 0.000 1.039 159 V CA -0.755 61.523 62.300 -0.037 0.000 0.913 159 V CB 1.540 33.334 31.823 -0.048 0.000 0.983 159 V HN 0.799 nan 8.190 nan 0.000 0.460 160 Q N 2.033 121.816 119.800 -0.028 0.000 2.020 160 Q HA 0.048 4.389 4.340 0.000 0.000 0.198 160 Q C 0.256 176.249 176.000 -0.012 0.000 0.974 160 Q CA 1.319 57.111 55.803 -0.017 0.000 0.829 160 Q CB -0.031 28.698 28.738 -0.016 0.000 0.894 160 Q HN 0.744 nan 8.270 nan 0.000 0.433 161 N N 1.301 119.990 118.700 -0.018 0.000 2.564 161 N HA 0.233 4.973 4.740 0.000 0.000 0.248 161 N C -2.563 172.931 175.510 -0.027 0.000 0.986 161 N CA -1.533 51.511 53.050 -0.011 0.000 0.921 161 N CB 1.531 40.014 38.487 -0.007 0.000 1.136 161 N HN -0.111 nan 8.380 nan 0.000 0.509 162 P HA -0.009 nan 4.420 nan 0.000 0.251 162 P C -0.018 177.274 177.300 -0.013 0.000 1.624 162 P CA 0.263 63.363 63.100 0.000 0.000 0.907 162 P CB -0.667 31.065 31.700 0.054 0.000 1.867 163 T N -4.059 110.431 114.554 -0.107 0.000 2.907 163 T HA 0.173 4.523 4.350 0.000 0.000 0.284 163 T C 0.849 175.260 174.700 -0.481 0.000 1.004 163 T CA -0.666 61.342 62.100 -0.153 0.000 1.063 163 T CB 0.912 69.750 68.868 -0.050 0.000 0.992 163 T HN 0.049 nan 8.240 nan 0.000 0.483 164 Y N 3.570 123.324 120.300 -0.911 0.000 1.967 164 Y HA -0.257 4.294 4.550 0.000 0.000 0.255 164 Y C 2.457 178.061 175.900 -0.494 0.000 1.197 164 Y CA 2.713 60.131 58.100 -1.136 0.000 1.088 164 Y CB -1.174 37.018 38.460 -0.448 0.000 0.917 164 Y HN 0.853 nan 8.280 nan 0.000 0.497 165 G N 0.222 108.794 108.800 -0.380 0.000 2.556 165 G HA2 -0.416 3.544 3.960 0.000 0.000 0.220 165 G HA3 -0.416 3.544 3.960 0.000 0.000 0.220 165 G C 1.569 176.233 174.900 -0.395 0.000 1.156 165 G CA 1.379 46.247 45.100 -0.387 0.000 0.766 165 G HN 0.491 nan 8.290 nan 0.000 0.583 166 N N 0.306 118.831 118.700 -0.292 0.000 2.013 166 N HA -0.115 4.625 4.740 0.000 0.000 0.195 166 N C 2.414 177.765 175.510 -0.264 0.000 1.051 166 N CA 1.419 54.334 53.050 -0.224 0.000 0.851 166 N CB -1.064 37.326 38.487 -0.161 0.000 1.044 166 N HN 0.153 nan 8.380 nan 0.000 0.422 167 V N 1.876 121.599 119.914 -0.318 0.000 2.278 167 V HA -0.320 3.800 4.120 0.000 0.000 0.251 167 V C 2.398 178.330 176.094 -0.271 0.000 1.062 167 V CA 2.111 64.258 62.300 -0.256 0.000 1.038 167 V CB -1.149 30.533 31.823 -0.236 0.000 0.646 167 V HN 0.394 nan 8.190 nan 0.000 0.447 168 A N 0.252 122.788 122.820 -0.472 0.000 1.869 168 A HA -0.234 4.087 4.320 0.000 0.000 0.218 168 A C 2.465 179.906 177.584 -0.238 0.000 1.203 168 A CA 2.526 54.322 52.037 -0.403 0.000 0.638 168 A CB -1.554 16.990 19.000 -0.761 0.000 0.831 168 A HN 0.585 nan 8.150 nan 0.000 0.450 169 G N -0.737 107.918 108.800 -0.241 0.000 2.491 169 G HA2 -0.087 3.873 3.960 0.000 0.000 0.218 169 G HA3 -0.087 3.873 3.960 0.000 0.000 0.218 169 G C 1.817 176.638 174.900 -0.132 0.000 1.180 169 G CA 2.020 47.028 45.100 -0.154 0.000 0.774 169 G HN 1.008 nan 8.290 nan 0.000 0.562 170 A N -0.109 122.629 122.820 -0.137 0.000 1.892 170 A HA -0.027 4.294 4.320 0.000 0.000 0.218 170 A C 2.634 180.136 177.584 -0.137 0.000 1.188 170 A CA 2.105 54.071 52.037 -0.118 0.000 0.631 170 A CB -0.878 18.059 19.000 -0.106 0.000 0.822 170 A HN 0.314 nan 8.150 nan 0.000 0.447 171 V N 0.616 120.436 119.914 -0.157 0.000 2.214 171 V HA -0.305 3.815 4.120 0.000 0.000 0.245 171 V C 2.225 178.187 176.094 -0.219 0.000 1.047 171 V CA 2.495 64.665 62.300 -0.218 0.000 0.998 171 V CB -0.860 30.820 31.823 -0.239 0.000 0.633 171 V HN 0.593 nan 8.190 nan 0.000 0.446 172 D N -0.168 120.136 120.400 -0.160 0.000 2.263 172 D HA -0.241 4.399 4.640 0.000 0.000 0.193 172 D C 1.774 178.014 176.300 -0.099 0.000 1.013 172 D CA 1.943 55.878 54.000 -0.109 0.000 0.892 172 D CB -0.362 40.398 40.800 -0.066 0.000 0.909 172 D HN 0.521 nan 8.370 nan 0.000 0.449 173 D N 0.346 120.685 120.400 -0.101 0.000 2.077 173 D HA -0.075 4.565 4.640 0.000 0.000 0.197 173 D C 2.509 178.755 176.300 -0.089 0.000 0.983 173 D CA 0.231 54.184 54.000 -0.078 0.000 0.841 173 D CB -0.673 40.083 40.800 -0.073 0.000 0.992 173 D HN 0.183 nan 8.370 nan 0.000 0.450 174 L N 0.699 121.846 121.223 -0.127 0.000 2.054 174 L HA -0.249 4.091 4.340 0.000 0.000 0.220 174 L C 2.588 179.348 176.870 -0.183 0.000 1.081 174 L CA 1.148 55.892 54.840 -0.159 0.000 0.780 174 L CB -0.732 41.196 42.059 -0.218 0.000 0.893 174 L HN -0.009 nan 8.230 nan 0.000 0.438 175 V N 0.056 119.818 119.914 -0.254 0.000 2.220 175 V HA -0.306 3.814 4.120 0.000 0.000 0.246 175 V C 2.559 178.643 176.094 -0.018 0.000 1.049 175 V CA 2.299 64.446 62.300 -0.254 0.000 1.003 175 V CB -0.494 31.154 31.823 -0.292 0.000 0.634 175 V HN 0.674 nan 8.190 nan 0.000 0.444 176 S N -1.793 113.906 115.700 -0.003 0.000 2.603 176 S HA -0.104 4.366 4.470 0.000 0.000 0.229 176 S C 1.624 176.260 174.600 0.060 0.000 0.972 176 S CA 1.304 59.536 58.200 0.055 0.000 0.935 176 S CB -0.216 63.002 63.200 0.029 0.000 0.769 176 S HN 0.601 nan 8.310 nan 0.000 0.536 177 T N 1.140 115.721 114.554 0.046 0.000 2.623 177 T HA -0.075 4.275 4.350 0.000 0.000 0.254 177 T C 1.087 175.866 174.700 0.130 0.000 1.075 177 T CA 1.370 63.506 62.100 0.060 0.000 1.177 177 T CB -0.707 68.169 68.868 0.015 0.000 0.869 177 T HN 0.757 nan 8.240 nan 0.000 0.403 178 W N 2.229 123.449 121.300 -0.134 0.000 2.290 178 W HA -0.286 4.375 4.660 0.000 0.000 0.311 178 W C 2.099 178.628 176.519 0.017 0.000 1.238 178 W CA 1.786 59.037 57.345 -0.156 0.000 1.255 178 W CB -0.514 28.765 29.460 -0.300 0.000 1.145 178 W HN 0.286 nan 8.180 nan 0.000 0.506 179 N N -0.129 118.832 118.700 0.434 0.000 2.364 179 N HA -0.196 4.545 4.740 0.000 0.000 0.183 179 N C 1.690 177.214 175.510 0.022 0.000 1.022 179 N CA 1.716 54.903 53.050 0.228 0.000 0.883 179 N CB -0.171 38.491 38.487 0.292 0.000 0.965 179 N HN 0.219 nan 8.380 nan 0.000 0.438 180 E N -0.342 119.880 120.200 0.037 0.000 2.065 180 E HA 0.035 4.385 4.350 0.000 0.000 0.191 180 E C 1.131 177.722 176.600 -0.015 0.000 0.960 180 E CA 0.947 57.349 56.400 0.003 0.000 0.824 180 E CB -0.230 29.480 29.700 0.017 0.000 0.793 180 E HN 0.320 nan 8.360 nan 0.000 0.459 181 K N 0.136 120.572 120.400 0.060 0.000 2.862 181 K HA 0.154 4.474 4.320 0.000 0.000 0.229 181 K C 0.135 176.766 176.600 0.052 0.000 1.107 181 K CA 0.123 56.445 56.287 0.058 0.000 1.222 181 K CB -0.754 31.825 32.500 0.133 0.000 1.067 181 K HN 0.285 nan 8.250 nan 0.000 0.464 182 Y N -2.884 117.221 120.300 -0.326 0.000 2.951 182 Y HA -0.069 4.481 4.550 0.000 0.000 0.332 182 Y C 2.304 177.784 175.900 -0.699 0.000 0.908 182 Y CA 0.219 58.037 58.100 -0.470 0.000 0.993 182 Y CB -0.063 37.967 38.460 -0.717 0.000 1.417 182 Y HN 0.255 nan 8.280 nan 0.000 0.545 183 S N 0.620 115.982 115.700 -0.564 0.000 2.381 183 S HA -0.267 4.203 4.470 0.000 0.000 0.230 183 S C 1.798 176.184 174.600 -0.357 0.000 1.052 183 S CA 2.922 60.746 58.200 -0.626 0.000 1.068 183 S CB -0.303 62.740 63.200 -0.262 0.000 0.918 183 S HN 0.575 nan 8.310 nan 0.000 0.448 184 T N -2.743 111.684 114.554 -0.212 0.000 3.038 184 T HA 0.301 4.651 4.350 0.000 0.000 0.244 184 T C 2.337 176.962 174.700 -0.125 0.000 1.016 184 T CA 1.181 63.207 62.100 -0.123 0.000 1.098 184 T CB -1.626 67.189 68.868 -0.087 0.000 0.954 184 T HN 0.490 nan 8.240 nan 0.000 0.469 185 T N 0.961 115.420 114.554 -0.158 0.000 2.795 185 T HA -0.178 4.172 4.350 0.000 0.000 0.266 185 T C 0.812 175.352 174.700 -0.268 0.000 1.056 185 T CA 1.708 63.691 62.100 -0.195 0.000 1.141 185 T CB -0.774 67.971 68.868 -0.205 0.000 0.840 185 T HN 0.653 nan 8.240 nan 0.000 0.493 186 H N -2.299 116.706 119.070 -0.109 0.000 2.908 186 H HA 0.713 5.269 4.556 0.000 0.000 0.350 186 H C -0.896 174.467 175.328 0.059 0.000 1.217 186 H CA -0.421 55.630 56.048 0.006 0.000 1.168 186 H CB 2.309 32.131 29.762 0.101 0.000 1.891 186 H HN 0.099 nan 8.280 nan 0.000 0.566 187 T N 1.035 115.774 114.554 0.309 0.000 2.932 187 T HA 0.354 4.704 4.350 0.000 0.000 0.318 187 T C -1.354 173.490 174.700 0.240 0.000 1.265 187 T CA -0.744 61.491 62.100 0.226 0.000 1.036 187 T CB 0.801 69.737 68.868 0.113 0.000 1.209 187 T HN 0.296 nan 8.240 nan 0.000 0.484 188 L N 4.914 126.254 121.223 0.195 0.000 2.278 188 L HA 0.390 4.730 4.340 0.000 0.000 0.287 188 L C -1.725 175.213 176.870 0.113 0.000 1.072 188 L CA -1.766 53.169 54.840 0.158 0.000 0.819 188 L CB 0.914 43.039 42.059 0.109 0.000 1.176 188 L HN 0.505 nan 8.230 nan 0.000 0.435 189 P HA 0.136 nan 4.420 nan 0.000 0.270 189 P C -0.324 177.025 177.300 0.081 0.000 1.242 189 P CA -0.403 62.748 63.100 0.085 0.000 0.768 189 P CB 0.798 32.546 31.700 0.079 0.000 0.820 190 A N 5.030 127.891 122.820 0.069 0.000 2.550 190 A HA 0.044 4.364 4.320 0.000 0.000 0.263 190 A C 0.398 178.017 177.584 0.057 0.000 1.065 190 A CA 0.399 52.476 52.037 0.066 0.000 0.786 190 A CB -0.590 18.435 19.000 0.043 0.000 0.985 190 A HN 0.533 nan 8.150 nan 0.000 0.518 191 R N 1.587 122.122 120.500 0.059 0.000 2.686 191 R HA 0.799 5.140 4.340 0.000 0.000 0.286 191 R C -0.753 175.561 176.300 0.022 0.000 0.969 191 R CA -0.421 55.702 56.100 0.038 0.000 0.898 191 R CB 2.122 32.441 30.300 0.031 0.000 1.183 191 R HN 0.832 nan 8.270 nan 0.000 0.456 192 M N 1.330 120.948 119.600 0.030 0.000 2.414 192 M HA 0.218 4.698 4.480 0.000 0.000 0.287 192 M C -1.712 174.625 176.300 0.062 0.000 1.181 192 M CA -0.461 54.868 55.300 0.048 0.000 0.933 192 M CB 2.896 35.560 32.600 0.106 0.000 1.732 192 M HN 0.486 nan 8.290 nan 0.000 0.486 193 Q N 2.823 122.652 119.800 0.048 0.000 2.398 193 Q HA 0.328 4.668 4.340 0.000 0.000 0.251 193 Q C -1.873 174.184 176.000 0.094 0.000 0.999 193 Q CA -0.286 55.545 55.803 0.047 0.000 0.874 193 Q CB 1.523 30.256 28.738 -0.009 0.000 1.215 193 Q HN 0.520 nan 8.270 nan 0.000 0.470 194 Y N 2.359 122.659 120.300 -0.000 0.000 2.352 194 Y HA 0.536 5.087 4.550 0.000 0.000 0.339 194 Y C -0.748 175.110 175.900 -0.070 0.000 0.992 194 Y CA -0.377 57.707 58.100 -0.028 0.000 1.100 194 Y CB 1.410 39.878 38.460 0.013 0.000 1.192 194 Y HN 0.510 nan 8.280 nan 0.000 0.458 195 T N 3.324 117.315 114.554 -0.939 0.000 2.923 195 T HA 0.586 4.936 4.350 0.000 0.000 0.311 195 T C -1.388 172.771 174.700 -0.903 0.000 1.183 195 T CA -1.059 60.618 62.100 -0.705 0.000 1.020 195 T CB 2.061 70.728 68.868 -0.335 0.000 1.165 195 T HN 0.765 nan 8.240 nan 0.000 0.482 196 E N 0.666 120.529 120.200 -0.561 0.000 2.321 196 E HA 0.680 5.031 4.350 0.000 0.000 0.278 196 E C -1.463 175.001 176.600 -0.227 0.000 0.902 196 E CA -0.903 55.263 56.400 -0.390 0.000 0.758 196 E CB 2.135 31.688 29.700 -0.244 0.000 1.213 196 E HN 0.659 nan 8.360 nan 0.000 0.426 197 S N 2.451 118.015 115.700 -0.227 0.000 2.588 197 S HA 0.480 4.950 4.470 0.000 0.000 0.269 197 S C -0.889 173.557 174.600 -0.257 0.000 1.157 197 S CA -0.832 57.243 58.200 -0.207 0.000 0.824 197 S CB 1.267 64.333 63.200 -0.223 0.000 1.126 197 S HN 0.543 nan 8.310 nan 0.000 0.464 198 M N 2.824 122.261 119.600 -0.271 0.000 2.240 198 M HA 0.282 4.762 4.480 0.000 0.000 0.333 198 M C 0.124 176.022 176.300 -0.670 0.000 1.110 198 M CA -0.361 54.718 55.300 -0.368 0.000 1.173 198 M CB 0.451 32.897 32.600 -0.257 0.000 1.458 198 M HN 0.597 nan 8.290 nan 0.000 0.458 199 V N 1.666 121.207 119.914 -0.621 0.000 2.394 199 V HA 0.374 4.494 4.120 0.000 0.000 0.282 199 V C -0.417 175.328 176.094 -0.581 0.000 1.031 199 V CA -0.371 61.548 62.300 -0.635 0.000 0.881 199 V CB 0.356 31.815 31.823 -0.606 0.000 0.982 199 V HN 0.856 nan 8.190 nan 0.000 0.451 200 Y N 3.047 123.342 120.300 -0.008 0.000 2.687 200 Y HA 0.362 4.912 4.550 0.000 0.000 0.246 200 Y C 1.558 177.694 175.900 0.393 0.000 1.061 200 Y CA 0.155 58.353 58.100 0.164 0.000 1.400 200 Y CB 0.004 38.681 38.460 0.361 0.000 1.325 200 Y HN 0.741 nan 8.280 nan 0.000 0.498 201 S N 0.462 116.481 115.700 0.532 0.000 2.638 201 S HA 0.527 4.997 4.470 0.000 0.000 0.298 201 S C 0.899 175.796 174.600 0.495 0.000 1.111 201 S CA -0.299 58.174 58.200 0.456 0.000 1.027 201 S CB 1.849 65.164 63.200 0.192 0.000 1.064 201 S HN 0.353 nan 8.310 nan 0.000 0.525 202 K N 1.711 121.986 120.400 -0.208 0.000 2.034 202 K HA -0.167 4.153 4.320 0.000 0.000 0.214 202 K C 2.287 178.868 176.600 -0.033 0.000 1.051 202 K CA 2.622 58.821 56.287 -0.146 0.000 0.931 202 K CB -2.111 30.126 32.500 -0.439 0.000 0.715 202 K HN 0.932 nan 8.250 nan 0.000 0.446 203 S N 0.709 116.368 115.700 -0.067 0.000 2.389 203 S HA -0.330 4.140 4.470 0.000 0.000 0.231 203 S C 2.153 176.711 174.600 -0.071 0.000 1.052 203 S CA 1.807 59.978 58.200 -0.049 0.000 1.053 203 S CB -0.330 62.856 63.200 -0.023 0.000 0.886 203 S HN 0.708 nan 8.310 nan 0.000 0.456 204 Q N 0.319 120.066 119.800 -0.088 0.000 2.226 204 Q HA 0.078 4.419 4.340 0.000 0.000 0.199 204 Q C 2.148 178.013 176.000 -0.226 0.000 0.945 204 Q CA 0.473 56.121 55.803 -0.259 0.000 0.861 204 Q CB -0.256 28.139 28.738 -0.571 0.000 0.953 204 Q HN 0.483 nan 8.270 nan 0.000 0.490 205 I N 1.998 122.484 120.570 -0.140 0.000 2.076 205 I HA -0.247 3.923 4.170 0.000 0.000 0.237 205 I C 2.295 178.323 176.117 -0.147 0.000 1.059 205 I CA 1.642 62.838 61.300 -0.172 0.000 1.317 205 I CB -1.252 36.661 38.000 -0.144 0.000 1.037 205 I HN 0.253 nan 8.210 nan 0.000 0.398 206 A N -0.502 122.261 122.820 -0.095 0.000 1.912 206 A HA -0.419 3.901 4.320 0.000 0.000 0.217 206 A C 2.535 180.057 177.584 -0.102 0.000 1.309 206 A CA 3.642 55.624 52.037 -0.091 0.000 0.726 206 A CB -1.886 17.075 19.000 -0.065 0.000 0.840 206 A HN 0.556 nan 8.150 nan 0.000 0.473 207 S N -0.779 114.861 115.700 -0.100 0.000 2.409 207 S HA -0.194 4.276 4.470 0.000 0.000 0.237 207 S C 1.873 176.408 174.600 -0.108 0.000 1.060 207 S CA 2.482 60.624 58.200 -0.096 0.000 1.052 207 S CB -0.610 62.529 63.200 -0.101 0.000 0.871 207 S HN 1.165 nan 8.310 nan 0.000 0.465 208 A N 1.194 123.929 122.820 -0.141 0.000 1.864 208 A HA 0.384 4.704 4.320 0.000 0.000 0.213 208 A C 1.986 179.484 177.584 -0.143 0.000 1.266 208 A CA 0.702 52.652 52.037 -0.145 0.000 0.612 208 A CB -1.071 17.818 19.000 -0.185 0.000 0.940 208 A HN 0.480 nan 8.150 nan 0.000 0.463 209 L N 0.483 121.604 121.223 -0.170 0.000 2.605 209 L HA -0.261 4.080 4.340 0.000 0.000 0.228 209 L C 0.713 177.508 176.870 -0.125 0.000 1.155 209 L CA 1.181 55.918 54.840 -0.171 0.000 0.800 209 L CB -1.133 40.816 42.059 -0.183 0.000 0.921 209 L HN 0.680 nan 8.230 nan 0.000 0.449 210 N N -0.023 118.613 118.700 -0.105 0.000 2.702 210 N HA -0.192 4.549 4.740 0.000 0.000 0.261 210 N C -0.386 175.091 175.510 -0.055 0.000 0.965 210 N CA 0.967 53.970 53.050 -0.079 0.000 0.795 210 N CB -0.739 37.703 38.487 -0.076 0.000 0.909 210 N HN 0.411 nan 8.380 nan 0.000 0.546 211 V N -1.858 118.025 119.914 -0.052 0.000 3.165 211 V HA 0.612 4.733 4.120 0.000 0.000 0.307 211 V C 0.185 176.261 176.094 -0.030 0.000 1.281 211 V CA -1.028 61.263 62.300 -0.015 0.000 1.056 211 V CB 1.746 33.593 31.823 0.039 0.000 1.178 211 V HN 0.332 nan 8.190 nan 0.000 0.475 212 N N 0.189 118.882 118.700 -0.013 0.000 2.425 212 N HA 0.423 5.164 4.740 0.000 0.000 0.268 212 N C 0.882 176.368 175.510 -0.040 0.000 0.991 212 N CA 0.356 53.392 53.050 -0.024 0.000 0.931 212 N CB 2.013 40.493 38.487 -0.012 0.000 1.130 212 N HN 1.032 nan 8.380 nan 0.000 0.493 213 A N 5.312 128.105 122.820 -0.046 0.000 1.859 213 A HA -0.219 4.101 4.320 0.000 0.000 0.217 213 A C 2.011 179.566 177.584 -0.048 0.000 1.198 213 A CA 1.602 53.609 52.037 -0.051 0.000 0.629 213 A CB -0.335 18.631 19.000 -0.057 0.000 0.830 213 A HN 0.822 nan 8.150 nan 0.000 0.446 214 K N -1.551 118.823 120.400 -0.044 0.000 1.991 214 K HA -0.174 4.146 4.320 0.000 0.000 0.212 214 K C 2.343 178.925 176.600 -0.029 0.000 1.049 214 K CA 2.160 58.425 56.287 -0.038 0.000 0.932 214 K CB -1.123 31.357 32.500 -0.034 0.000 0.717 214 K HN 0.624 nan 8.250 nan 0.000 0.441 215 Y N 1.631 121.918 120.300 -0.021 0.000 2.096 215 Y HA -0.251 4.299 4.550 0.000 0.000 0.278 215 Y C 2.273 178.169 175.900 -0.007 0.000 1.192 215 Y CA 2.279 60.380 58.100 0.000 0.000 1.143 215 Y CB -0.990 37.483 38.460 0.022 0.000 0.963 215 Y HN 0.150 nan 8.280 nan 0.000 0.505 216 L N -0.315 120.865 121.223 -0.072 0.000 1.976 216 L HA -0.222 4.118 4.340 0.000 0.000 0.209 216 L C 2.464 179.259 176.870 -0.125 0.000 1.071 216 L CA 2.291 57.004 54.840 -0.211 0.000 0.746 216 L CB -0.691 41.203 42.059 -0.276 0.000 0.890 216 L HN 0.508 nan 8.230 nan 0.000 0.432 217 D N -0.332 120.037 120.400 -0.051 0.000 2.178 217 D HA -0.229 4.411 4.640 0.000 0.000 0.201 217 D C 1.832 178.131 176.300 -0.002 0.000 0.980 217 D CA 0.905 54.910 54.000 0.008 0.000 0.842 217 D CB -0.097 40.731 40.800 0.047 0.000 0.948 217 D HN 0.371 nan 8.370 nan 0.000 0.472 218 N N -0.380 118.314 118.700 -0.011 0.000 2.205 218 N HA -0.117 4.623 4.740 0.000 0.000 0.186 218 N C 1.445 176.958 175.510 0.005 0.000 1.015 218 N CA 1.248 54.297 53.050 -0.003 0.000 0.862 218 N CB 0.249 38.734 38.487 -0.003 0.000 0.986 218 N HN 0.102 nan 8.380 nan 0.000 0.429 219 S N 0.027 115.731 115.700 0.006 0.000 2.441 219 S HA 0.145 4.615 4.470 0.000 0.000 0.224 219 S C 1.996 176.605 174.600 0.014 0.000 1.043 219 S CA 0.057 58.275 58.200 0.030 0.000 0.948 219 S CB 0.197 63.451 63.200 0.090 0.000 0.810 219 S HN 0.199 nan 8.310 nan 0.000 0.504 220 L N 0.537 121.746 121.223 -0.023 0.000 2.262 220 L HA 0.278 4.618 4.340 0.000 0.000 0.197 220 L C -0.106 176.751 176.870 -0.022 0.000 1.073 220 L CA 0.418 55.236 54.840 -0.037 0.000 0.800 220 L CB -0.353 41.644 42.059 -0.104 0.000 0.987 220 L HN 0.223 nan 8.230 nan 0.000 0.470 221 N N -0.262 118.436 118.700 -0.004 0.000 3.022 221 N HA -0.116 4.624 4.740 0.000 0.000 0.246 221 N C -0.628 174.898 175.510 0.027 0.000 1.119 221 N CA 0.109 53.173 53.050 0.023 0.000 0.681 221 N CB -1.449 37.045 38.487 0.013 0.000 1.037 221 N HN 0.155 nan 8.380 nan 0.000 0.561 222 I N 0.347 120.938 120.570 0.035 0.000 2.691 222 I HA -0.047 4.123 4.170 0.000 0.000 0.288 222 I C 1.045 177.216 176.117 0.091 0.000 1.143 222 I CA 0.271 61.523 61.300 -0.080 0.000 1.364 222 I CB 0.131 37.883 38.000 -0.413 0.000 1.435 222 I HN 0.234 nan 8.210 nan 0.000 0.551 223 D N 7.130 127.546 120.400 0.026 0.000 2.817 223 D HA -0.124 4.516 4.640 0.000 0.000 0.226 223 D C 1.197 177.563 176.300 0.111 0.000 1.080 223 D CA 0.206 54.256 54.000 0.083 0.000 1.114 223 D CB -0.334 40.486 40.800 0.032 0.000 1.159 223 D HN 0.440 nan 8.370 nan 0.000 0.449 224 F N 0.340 120.287 119.950 -0.005 0.000 2.331 224 F HA -0.268 4.259 4.527 0.000 0.000 0.299 224 F C 2.036 177.854 175.800 0.029 0.000 1.041 224 F CA 0.925 58.934 58.000 0.015 0.000 1.417 224 F CB -0.303 38.705 39.000 0.013 0.000 1.102 224 F HN 0.334 nan 8.300 nan 0.000 0.558 225 N N -0.419 118.394 118.700 0.188 0.000 2.255 225 N HA -0.021 4.719 4.740 0.000 0.000 0.192 225 N C 2.191 177.746 175.510 0.074 0.000 1.049 225 N CA 0.647 53.767 53.050 0.117 0.000 0.886 225 N CB -0.376 38.163 38.487 0.087 0.000 1.064 225 N HN 0.128 nan 8.380 nan 0.000 0.457 226 A N 1.162 124.014 122.820 0.053 0.000 1.916 226 A HA -0.276 4.044 4.320 0.000 0.000 0.224 226 A C 2.317 179.922 177.584 0.034 0.000 1.366 226 A CA 2.279 54.336 52.037 0.033 0.000 0.692 226 A CB -1.468 17.545 19.000 0.022 0.000 0.841 226 A HN 0.189 nan 8.150 nan 0.000 0.480 227 V N -0.505 119.432 119.914 0.038 0.000 2.370 227 V HA -0.314 3.807 4.120 0.000 0.000 0.252 227 V C 2.985 179.117 176.094 0.063 0.000 1.068 227 V CA 2.368 64.697 62.300 0.049 0.000 1.061 227 V CB -1.342 30.508 31.823 0.045 0.000 0.656 227 V HN 0.741 nan 8.190 nan 0.000 0.455 228 A N 1.073 123.939 122.820 0.077 0.000 2.015 228 A HA -0.101 4.219 4.320 0.000 0.000 0.219 228 A C 0.946 178.543 177.584 0.022 0.000 1.163 228 A CA 1.538 53.614 52.037 0.065 0.000 0.646 228 A CB -0.533 18.520 19.000 0.088 0.000 0.806 228 A HN 0.819 nan 8.150 nan 0.000 0.448 229 N N -2.783 115.930 118.700 0.022 0.000 2.576 229 N HA 0.456 5.196 4.740 0.000 0.000 0.269 229 N C 0.613 176.121 175.510 -0.003 0.000 1.058 229 N CA -0.015 53.037 53.050 0.003 0.000 0.860 229 N CB 0.995 39.487 38.487 0.009 0.000 1.249 229 N HN 0.282 nan 8.380 nan 0.000 0.525 230 G N 1.561 110.351 108.800 -0.017 0.000 2.563 230 G HA2 -0.488 3.473 3.960 0.000 0.000 0.250 230 G HA3 -0.488 3.473 3.960 0.000 0.000 0.250 230 G C 0.821 175.717 174.900 -0.007 0.000 0.995 230 G CA 1.470 46.558 45.100 -0.021 0.000 0.666 230 G HN 0.658 nan 8.290 nan 0.000 0.590 231 E N -0.311 119.891 120.200 0.003 0.000 2.268 231 E HA 0.154 4.504 4.350 0.000 0.000 0.195 231 E C 1.120 177.726 176.600 0.010 0.000 0.995 231 E CA 1.011 57.415 56.400 0.007 0.000 0.836 231 E CB 0.147 29.854 29.700 0.012 0.000 0.763 231 E HN 0.498 nan 8.360 nan 0.000 0.491 232 K N 0.011 120.419 120.400 0.014 0.000 2.587 232 K HA 0.286 4.607 4.320 0.000 0.000 0.276 232 K C -1.721 174.896 176.600 0.029 0.000 0.956 232 K CA -0.578 55.720 56.287 0.017 0.000 0.857 232 K CB 1.715 34.220 32.500 0.008 0.000 1.431 232 K HN -0.219 nan 8.250 nan 0.000 0.420 233 K N 1.986 122.413 120.400 0.046 0.000 2.397 233 K HA 0.581 4.902 4.320 0.000 0.000 0.253 233 K C -1.544 175.099 176.600 0.072 0.000 0.932 233 K CA -0.871 55.460 56.287 0.074 0.000 0.795 233 K CB 2.322 34.884 32.500 0.104 0.000 1.159 233 K HN 0.215 nan 8.250 nan 0.000 0.424 234 V N 4.373 124.289 119.914 0.003 0.000 2.733 234 V HA 0.463 4.583 4.120 0.000 0.000 0.306 234 V C -0.658 175.318 176.094 -0.196 0.000 1.084 234 V CA -0.870 61.361 62.300 -0.115 0.000 0.905 234 V CB 1.895 33.609 31.823 -0.182 0.000 1.010 234 V HN 0.874 nan 8.190 nan 0.000 0.424 235 M N 4.721 124.134 119.600 -0.312 0.000 2.690 235 M HA 0.984 5.464 4.480 0.000 0.000 0.302 235 M C -1.995 174.108 176.300 -0.328 0.000 1.234 235 M CA -0.608 54.500 55.300 -0.321 0.000 0.853 235 M CB 2.538 34.988 32.600 -0.251 0.000 1.748 235 M HN 0.282 nan 8.290 nan 0.000 0.469 236 V N 1.601 121.346 119.914 -0.282 0.000 2.760 236 V HA 0.916 5.036 4.120 0.000 0.000 0.309 236 V C -0.894 175.054 176.094 -0.243 0.000 1.077 236 V CA -0.521 61.631 62.300 -0.247 0.000 0.910 236 V CB 1.949 33.608 31.823 -0.273 0.000 1.008 236 V HN 1.059 nan 8.190 nan 0.000 0.424 237 A N 3.444 126.141 122.820 -0.204 0.000 2.355 237 A HA 0.945 5.266 4.320 0.000 0.000 0.317 237 A C -0.289 177.158 177.584 -0.227 0.000 1.094 237 A CA -0.318 51.532 52.037 -0.312 0.000 0.764 237 A CB 1.658 20.470 19.000 -0.313 0.000 1.230 237 A HN 1.415 nan 8.150 nan 0.000 0.448 238 A N 1.859 124.482 122.820 -0.327 0.000 2.256 238 A HA 0.616 4.936 4.320 0.000 0.000 0.317 238 A C -1.184 176.270 177.584 -0.217 0.000 1.318 238 A CA -0.281 51.702 52.037 -0.089 0.000 0.894 238 A CB -0.076 18.936 19.000 0.020 0.000 1.165 238 A HN 0.746 nan 8.150 nan 0.000 0.525 239 Y N 2.476 122.774 120.300 -0.004 0.000 2.650 239 Y HA 0.195 4.745 4.550 0.000 0.000 0.343 239 Y C 0.681 176.549 175.900 -0.052 0.000 1.078 239 Y CA 0.020 58.145 58.100 0.042 0.000 1.356 239 Y CB 0.727 39.233 38.460 0.078 0.000 1.204 239 Y HN 0.541 nan 8.280 nan 0.000 0.508 240 K N 4.148 124.596 120.400 0.080 0.000 2.257 240 K HA 0.163 4.483 4.320 0.000 0.000 0.270 240 K C -0.464 176.095 176.600 -0.069 0.000 1.098 240 K CA -0.457 55.810 56.287 -0.034 0.000 0.943 240 K CB 0.510 32.979 32.500 -0.052 0.000 1.316 240 K HN 0.528 nan 8.250 nan 0.000 0.447 241 Q N 3.212 122.912 119.800 -0.168 0.000 2.294 241 Q HA 0.206 4.547 4.340 0.000 0.000 0.257 241 Q C 0.045 175.762 176.000 -0.471 0.000 0.955 241 Q CA -0.405 55.245 55.803 -0.255 0.000 0.936 241 Q CB 1.233 29.788 28.738 -0.303 0.000 1.188 241 Q HN 0.341 nan 8.270 nan 0.000 0.420 242 I N 3.090 123.479 120.570 -0.302 0.000 2.342 242 I HA 0.072 4.242 4.170 0.000 0.000 0.291 242 I C 0.679 176.667 176.117 -0.217 0.000 1.010 242 I CA -0.375 60.733 61.300 -0.321 0.000 1.308 242 I CB 0.170 38.090 38.000 -0.134 0.000 1.400 242 I HN 0.526 nan 8.210 nan 0.000 0.488 243 F N 5.680 125.469 119.950 -0.268 0.000 2.505 243 F HA 0.157 4.684 4.527 0.000 0.000 0.289 243 F C 0.368 176.048 175.800 -0.200 0.000 1.101 243 F CA -0.344 57.502 58.000 -0.258 0.000 1.446 243 F CB -0.518 38.289 39.000 -0.321 0.000 1.123 243 F HN 0.493 nan 8.300 nan 0.000 0.564 244 Y N -2.824 117.509 120.300 0.055 0.000 2.641 244 Y HA 0.537 5.087 4.550 0.000 0.000 0.333 244 Y C -0.617 175.308 175.900 0.041 0.000 1.174 244 Y CA -2.039 56.037 58.100 -0.039 0.000 1.057 244 Y CB 1.064 39.413 38.460 -0.184 0.000 1.322 244 Y HN -0.153 nan 8.280 nan 0.000 0.457 245 T N 0.090 114.804 114.554 0.266 0.000 2.847 245 T HA 0.660 5.010 4.350 0.000 0.000 0.291 245 T C -1.055 173.766 174.700 0.202 0.000 0.998 245 T CA -0.655 61.607 62.100 0.269 0.000 0.967 245 T CB 0.762 69.720 68.868 0.151 0.000 0.954 245 T HN 0.741 nan 8.240 nan 0.000 0.441 246 V N 3.492 123.563 119.914 0.262 0.000 2.686 246 V HA 0.630 4.750 4.120 0.000 0.000 0.295 246 V C 0.757 176.931 176.094 0.133 0.000 1.055 246 V CA -0.429 61.949 62.300 0.129 0.000 1.050 246 V CB 1.363 33.257 31.823 0.119 0.000 0.984 246 V HN 1.053 nan 8.190 nan 0.000 0.482 247 S N 1.710 117.452 115.700 0.069 0.000 2.632 247 S HA 0.886 5.357 4.470 0.000 0.000 0.289 247 S C -0.729 173.896 174.600 0.042 0.000 1.115 247 S CA -0.099 58.137 58.200 0.059 0.000 0.889 247 S CB 1.829 65.053 63.200 0.040 0.000 1.116 247 S HN 1.208 nan 8.310 nan 0.000 0.486 248 A N 2.044 124.886 122.820 0.037 0.000 2.375 248 A HA 0.560 4.881 4.320 0.000 0.000 0.295 248 A C -0.626 176.967 177.584 0.015 0.000 1.066 248 A CA -0.586 51.467 52.037 0.027 0.000 0.722 248 A CB 0.871 19.893 19.000 0.036 0.000 1.206 248 A HN 0.831 nan 8.150 nan 0.000 0.435 249 E N 2.249 122.452 120.200 0.006 0.000 2.562 249 E HA 0.086 4.436 4.350 0.000 0.000 0.241 249 E C -0.465 176.136 176.600 0.001 0.000 1.136 249 E CA -0.160 56.242 56.400 0.002 0.000 0.952 249 E CB -0.191 29.507 29.700 -0.003 0.000 0.975 249 E HN 0.537 nan 8.360 nan 0.000 0.494 250 L N 7.583 128.811 121.223 0.007 0.000 2.678 250 L HA -0.045 4.295 4.340 0.000 0.000 0.285 250 L C -1.878 174.994 176.870 0.004 0.000 1.233 250 L CA 0.049 54.894 54.840 0.009 0.000 0.920 250 L CB -0.125 41.944 42.059 0.017 0.000 1.176 250 L HN 0.524 nan 8.230 nan 0.000 0.495 251 P HA 0.234 nan 4.420 nan 0.000 0.300 251 P C -0.083 177.222 177.300 0.009 0.000 1.326 251 P CA -0.752 62.343 63.100 -0.007 0.000 0.844 251 P CB 0.793 32.474 31.700 -0.031 0.000 0.992 252 N N 3.256 121.962 118.700 0.011 0.000 2.049 252 N HA -0.216 4.524 4.740 0.000 0.000 0.198 252 N C 0.029 175.554 175.510 0.026 0.000 1.030 252 N CA 1.156 54.216 53.050 0.018 0.000 0.870 252 N CB -0.491 38.004 38.487 0.015 0.000 1.045 252 N HN 0.374 nan 8.380 nan 0.000 0.434 253 N N 0.079 118.794 118.700 0.025 0.000 2.314 253 N HA 0.269 5.009 4.740 0.000 0.000 0.294 253 N C -2.050 173.489 175.510 0.048 0.000 1.029 253 N CA -2.058 51.015 53.050 0.038 0.000 0.845 253 N CB 2.201 40.709 38.487 0.035 0.000 1.321 253 N HN -0.119 nan 8.380 nan 0.000 0.481 254 P HA -0.207 nan 4.420 nan 0.000 0.216 254 P C 1.280 178.658 177.300 0.130 0.000 1.150 254 P CA 1.342 64.506 63.100 0.107 0.000 0.843 254 P CB 0.195 32.006 31.700 0.184 0.000 0.787 255 S N -0.126 115.677 115.700 0.173 0.000 2.407 255 S HA -0.253 4.217 4.470 0.000 0.000 0.235 255 S C 1.653 176.331 174.600 0.130 0.000 1.036 255 S CA 1.739 60.074 58.200 0.223 0.000 1.013 255 S CB -1.580 61.703 63.200 0.138 0.000 0.820 255 S HN 0.156 nan 8.310 nan 0.000 0.476 256 D N 0.849 121.271 120.400 0.037 0.000 2.411 256 D HA 0.014 4.654 4.640 0.000 0.000 0.226 256 D C 1.523 177.766 176.300 -0.096 0.000 0.988 256 D CA 0.635 54.629 54.000 -0.011 0.000 0.938 256 D CB -0.062 40.731 40.800 -0.012 0.000 0.883 256 D HN 0.473 nan 8.370 nan 0.000 0.525 257 L N -0.918 120.151 121.223 -0.256 0.000 2.463 257 L HA 0.116 4.457 4.340 0.000 0.000 0.219 257 L C 0.172 176.717 176.870 -0.541 0.000 1.088 257 L CA 0.243 54.763 54.840 -0.534 0.000 0.849 257 L CB 0.366 41.860 42.059 -0.942 0.000 1.012 257 L HN -0.152 nan 8.230 nan 0.000 0.468 258 F N -0.611 119.367 119.950 0.048 0.000 2.495 258 F HA 0.263 4.790 4.527 0.000 0.000 0.327 258 F C 0.669 176.493 175.800 0.039 0.000 1.103 258 F CA -1.256 56.772 58.000 0.047 0.000 0.949 258 F CB 0.961 39.994 39.000 0.055 0.000 1.142 258 F HN -0.185 nan 8.300 nan 0.000 0.457 259 D N 1.313 121.847 120.400 0.222 0.000 2.261 259 D HA -0.149 4.491 4.640 0.000 0.000 0.233 259 D C 0.709 177.087 176.300 0.132 0.000 1.348 259 D CA 0.569 54.651 54.000 0.137 0.000 0.886 259 D CB 0.618 41.484 40.800 0.110 0.000 1.227 259 D HN 0.590 nan 8.370 nan 0.000 0.498 260 N N -0.486 118.266 118.700 0.086 0.000 2.424 260 N HA -0.061 4.679 4.740 0.000 0.000 0.178 260 N C 1.300 176.844 175.510 0.057 0.000 1.060 260 N CA 0.168 53.261 53.050 0.072 0.000 0.901 260 N CB 0.074 38.593 38.487 0.053 0.000 0.979 260 N HN 0.175 nan 8.380 nan 0.000 0.451 261 S N 0.620 116.352 115.700 0.053 0.000 2.595 261 S HA 0.034 4.505 4.470 0.000 0.000 0.235 261 S C 0.842 175.460 174.600 0.029 0.000 0.974 261 S CA 0.159 58.382 58.200 0.037 0.000 0.942 261 S CB 0.016 63.238 63.200 0.036 0.000 0.766 261 S HN -0.005 nan 8.310 nan 0.000 0.536 262 V N 3.123 123.060 119.914 0.038 0.000 2.398 262 V HA 0.441 4.561 4.120 0.000 0.000 0.286 262 V C 0.451 176.539 176.094 -0.009 0.000 1.026 262 V CA -0.591 61.706 62.300 -0.004 0.000 0.868 262 V CB 1.484 33.297 31.823 -0.017 0.000 0.982 262 V HN 0.449 nan 8.190 nan 0.000 0.443 263 T N 1.221 115.759 114.554 -0.026 0.000 2.949 263 T HA 0.461 4.812 4.350 0.000 0.000 0.287 263 T C 0.628 175.345 174.700 0.029 0.000 1.034 263 T CA -0.468 61.643 62.100 0.019 0.000 1.018 263 T CB 1.448 70.332 68.868 0.028 0.000 1.135 263 T HN 0.278 nan 8.240 nan 0.000 0.532 264 F N 1.297 121.200 119.950 -0.078 0.000 2.134 264 F HA -0.021 4.506 4.527 0.000 0.000 0.299 264 F C 1.707 177.460 175.800 -0.078 0.000 1.097 264 F CA 1.491 59.441 58.000 -0.082 0.000 1.264 264 F CB -0.712 38.263 39.000 -0.042 0.000 1.001 264 F HN 0.577 nan 8.300 nan 0.000 0.479 265 D N 0.356 120.719 120.400 -0.062 0.000 2.106 265 D HA -0.266 4.374 4.640 0.000 0.000 0.191 265 D C 2.200 178.392 176.300 -0.181 0.000 0.997 265 D CA 1.749 55.659 54.000 -0.149 0.000 0.834 265 D CB -0.684 40.086 40.800 -0.050 0.000 0.956 265 D HN 0.509 nan 8.370 nan 0.000 0.448 266 E N 0.230 120.354 120.200 -0.126 0.000 2.086 266 E HA -0.226 4.124 4.350 0.000 0.000 0.205 266 E C 2.251 178.737 176.600 -0.191 0.000 1.027 266 E CA 1.168 57.489 56.400 -0.132 0.000 0.830 266 E CB -0.201 29.431 29.700 -0.113 0.000 0.751 266 E HN 0.236 nan 8.360 nan 0.000 0.456 267 L N 0.318 121.384 121.223 -0.262 0.000 1.976 267 L HA -0.202 4.138 4.340 0.000 0.000 0.209 267 L C 3.065 179.752 176.870 -0.305 0.000 1.071 267 L CA 1.948 56.613 54.840 -0.292 0.000 0.746 267 L CB -1.379 40.492 42.059 -0.315 0.000 0.890 267 L HN 0.387 nan 8.230 nan 0.000 0.432 268 T N -1.059 113.213 114.554 -0.471 0.000 2.622 268 T HA -0.313 4.037 4.350 0.000 0.000 0.266 268 T C 1.935 176.498 174.700 -0.228 0.000 1.047 268 T CA 1.528 63.388 62.100 -0.401 0.000 1.159 268 T CB -0.566 67.992 68.868 -0.517 0.000 0.863 268 T HN 0.186 nan 8.240 nan 0.000 0.422 269 R N 1.712 122.095 120.500 -0.196 0.000 2.226 269 R HA -0.047 4.293 4.340 0.000 0.000 0.246 269 R C 2.174 178.411 176.300 -0.106 0.000 1.161 269 R CA 1.757 57.782 56.100 -0.125 0.000 0.997 269 R CB -0.564 29.674 30.300 -0.102 0.000 0.870 269 R HN 0.524 nan 8.270 nan 0.000 0.465 270 K N -2.072 118.253 120.400 -0.124 0.000 2.400 270 K HA 0.174 4.494 4.320 0.000 0.000 0.194 270 K C 0.805 177.358 176.600 -0.078 0.000 1.033 270 K CA 0.700 56.931 56.287 -0.092 0.000 1.021 270 K CB 0.632 33.075 32.500 -0.094 0.000 0.808 270 K HN 0.483 nan 8.250 nan 0.000 0.505 271 G N -0.318 108.425 108.800 -0.095 0.000 3.617 271 G HA2 -0.123 3.837 3.960 0.000 0.000 0.217 271 G HA3 -0.123 3.837 3.960 0.000 0.000 0.217 271 G C -0.357 174.492 174.900 -0.086 0.000 0.967 271 G CA -0.543 44.515 45.100 -0.070 0.000 0.878 271 G HN -0.000 nan 8.290 nan 0.000 0.439 272 V N 2.862 122.700 119.914 -0.126 0.000 2.529 272 V HA 0.521 4.641 4.120 0.000 0.000 0.292 272 V C 0.660 176.671 176.094 -0.138 0.000 1.028 272 V CA 1.067 63.289 62.300 -0.129 0.000 1.074 272 V CB 0.623 32.340 31.823 -0.176 0.000 0.958 272 V HN 1.288 nan 8.190 nan 0.000 0.481 273 S N 2.847 118.486 115.700 -0.101 0.000 2.615 273 S HA 0.323 4.794 4.470 0.000 0.000 0.268 273 S C 0.266 174.811 174.600 -0.093 0.000 1.146 273 S CA -0.802 57.351 58.200 -0.078 0.000 0.818 273 S CB 1.144 64.303 63.200 -0.069 0.000 1.111 273 S HN 0.397 nan 8.310 nan 0.000 0.465 274 N N 1.765 120.436 118.700 -0.049 0.000 2.258 274 N HA -0.097 4.643 4.740 0.000 0.000 0.187 274 N C 1.735 177.193 175.510 -0.086 0.000 1.012 274 N CA 1.766 54.787 53.050 -0.049 0.000 0.870 274 N CB -0.404 38.099 38.487 0.028 0.000 0.977 274 N HN 0.789 nan 8.380 nan 0.000 0.434 275 S N -1.091 114.569 115.700 -0.068 0.000 2.562 275 S HA 0.377 4.847 4.470 0.000 0.000 0.221 275 S C 0.444 174.991 174.600 -0.089 0.000 0.975 275 S CA 0.172 58.339 58.200 -0.056 0.000 0.918 275 S CB 0.169 63.352 63.200 -0.029 0.000 0.772 275 S HN 0.241 nan 8.310 nan 0.000 0.531 276 A N 1.532 124.267 122.820 -0.142 0.000 2.664 276 A HA 0.619 4.939 4.320 0.000 0.000 0.300 276 A C -3.261 174.222 177.584 -0.168 0.000 1.210 276 A CA -1.032 50.928 52.037 -0.128 0.000 0.863 276 A CB 0.751 19.725 19.000 -0.043 0.000 1.464 276 A HN 0.373 nan 8.150 nan 0.000 0.438 277 P HA 0.678 nan 4.420 nan 0.000 0.284 277 P C -3.062 174.216 177.300 -0.036 0.000 1.292 277 P CA -1.849 61.076 63.100 -0.291 0.000 0.800 277 P CB 0.390 31.601 31.700 -0.815 0.000 1.188 278 P HA 0.290 nan 4.420 nan 0.000 0.293 278 P C -1.103 176.367 177.300 0.285 0.000 1.291 278 P CA -0.607 62.602 63.100 0.181 0.000 0.867 278 P CB 1.146 32.963 31.700 0.195 0.000 1.074 279 V N 0.251 120.320 119.914 0.259 0.000 2.914 279 V HA 0.696 4.816 4.120 0.000 0.000 0.314 279 V C -0.422 175.750 176.094 0.131 0.000 1.084 279 V CA -1.268 61.165 62.300 0.221 0.000 0.963 279 V CB 2.045 33.981 31.823 0.189 0.000 1.025 279 V HN 0.546 nan 8.190 nan 0.000 0.432 280 M N 3.529 123.178 119.600 0.081 0.000 2.209 280 M HA 0.579 5.059 4.480 0.000 0.000 0.355 280 M C -0.757 175.545 176.300 0.004 0.000 1.171 280 M CA -0.576 54.737 55.300 0.021 0.000 1.069 280 M CB 1.684 34.289 32.600 0.008 0.000 1.622 280 M HN 0.660 nan 8.290 nan 0.000 0.459 281 V N 5.239 125.105 119.914 -0.079 0.000 2.382 281 V HA -0.016 4.104 4.120 0.000 0.000 0.250 281 V C 1.161 177.235 176.094 -0.034 0.000 1.069 281 V CA 0.760 62.989 62.300 -0.118 0.000 1.130 281 V CB -0.394 31.218 31.823 -0.352 0.000 1.165 281 V HN 1.037 nan 8.190 nan 0.000 0.483 282 S N 3.238 118.956 115.700 0.030 0.000 2.593 282 S HA 0.099 4.570 4.470 0.000 0.000 0.217 282 S C 0.605 175.238 174.600 0.055 0.000 0.966 282 S CA 0.020 58.242 58.200 0.035 0.000 0.914 282 S CB -0.082 63.136 63.200 0.030 0.000 0.776 282 S HN 0.721 nan 8.310 nan 0.000 0.523 283 N N 0.048 118.796 118.700 0.080 0.000 2.635 283 N HA 0.203 4.943 4.740 0.000 0.000 0.260 283 N C -2.170 173.415 175.510 0.126 0.000 1.078 283 N CA -0.279 52.832 53.050 0.101 0.000 1.012 283 N CB 1.771 40.310 38.487 0.086 0.000 1.677 283 N HN -0.014 nan 8.380 nan 0.000 0.514 284 V N 1.690 121.693 119.914 0.149 0.000 2.417 284 V HA 0.799 4.919 4.120 0.000 0.000 0.291 284 V C 0.400 176.571 176.094 0.128 0.000 1.024 284 V CA -0.884 61.461 62.300 0.075 0.000 0.861 284 V CB 1.175 32.950 31.823 -0.080 0.000 0.985 284 V HN 0.810 nan 8.190 nan 0.000 0.436 285 A N 5.136 127.960 122.820 0.007 0.000 2.289 285 A HA 0.761 5.081 4.320 0.000 0.000 0.298 285 A C -0.968 176.556 177.584 -0.100 0.000 1.208 285 A CA -0.253 51.804 52.037 0.034 0.000 0.845 285 A CB 0.131 19.118 19.000 -0.021 0.000 1.125 285 A HN 0.771 nan 8.150 nan 0.000 0.517 286 Y N 1.289 121.456 120.300 -0.222 0.000 2.487 286 Y HA 0.680 5.230 4.550 0.000 0.000 0.337 286 Y C 1.110 176.629 175.900 -0.634 0.000 1.076 286 Y CA 0.265 58.146 58.100 -0.365 0.000 1.115 286 Y CB 2.500 40.727 38.460 -0.389 0.000 1.235 286 Y HN 0.987 nan 8.280 nan 0.000 0.468 287 G N 1.256 109.727 108.800 -0.548 0.000 2.623 287 G HA2 0.473 4.434 3.960 0.000 0.000 0.085 287 G HA3 0.473 4.434 3.960 0.000 0.000 0.085 287 G C -1.541 172.673 174.900 -1.143 0.000 1.116 287 G CA -0.914 43.578 45.100 -1.013 0.000 1.200 287 G HN 0.444 nan 8.290 nan 0.000 0.556 288 R N -0.763 119.141 120.500 -0.993 0.000 2.644 288 R HA 0.575 4.915 4.340 0.000 0.000 0.257 288 R C -1.790 174.301 176.300 -0.350 0.000 1.082 288 R CA -0.522 55.121 56.100 -0.761 0.000 0.927 288 R CB 2.107 32.100 30.300 -0.511 0.000 1.258 288 R HN 0.537 nan 8.270 nan 0.000 0.459 289 T N 1.860 116.341 114.554 -0.122 0.000 2.841 289 T HA 0.535 4.885 4.350 0.000 0.000 0.283 289 T C -0.880 173.724 174.700 -0.159 0.000 1.000 289 T CA -0.500 61.511 62.100 -0.148 0.000 0.977 289 T CB 1.813 70.551 68.868 -0.218 0.000 0.979 289 T HN 0.142 nan 8.240 nan 0.000 0.446 290 V N 3.513 123.351 119.914 -0.126 0.000 2.604 290 V HA 0.513 4.633 4.120 0.000 0.000 0.305 290 V C -1.329 174.741 176.094 -0.040 0.000 1.043 290 V CA -0.968 61.290 62.300 -0.070 0.000 0.888 290 V CB 1.623 33.472 31.823 0.043 0.000 0.995 290 V HN 0.745 nan 8.190 nan 0.000 0.429 291 Y N 2.487 122.813 120.300 0.043 0.000 2.360 291 Y HA 0.709 5.260 4.550 0.000 0.000 0.337 291 Y C 0.047 175.953 175.900 0.010 0.000 1.039 291 Y CA -1.197 56.903 58.100 -0.000 0.000 1.109 291 Y CB 2.076 40.522 38.460 -0.025 0.000 1.201 291 Y HN 0.333 nan 8.280 nan 0.000 0.458 292 V N 3.910 123.921 119.914 0.161 0.000 2.588 292 V HA 0.392 4.513 4.120 0.000 0.000 0.304 292 V C -0.542 175.565 176.094 0.022 0.000 1.042 292 V CA -1.450 60.908 62.300 0.096 0.000 0.877 292 V CB 1.910 33.809 31.823 0.127 0.000 0.996 292 V HN 0.610 nan 8.190 nan 0.000 0.425 293 K N 5.002 125.415 120.400 0.022 0.000 2.265 293 K HA 0.680 5.000 4.320 0.000 0.000 0.267 293 K C -1.561 175.027 176.600 -0.019 0.000 0.994 293 K CA -0.576 55.682 56.287 -0.049 0.000 0.860 293 K CB 1.064 33.527 32.500 -0.062 0.000 1.099 293 K HN 0.607 nan 8.250 nan 0.000 0.448 294 L N 5.141 126.256 121.223 -0.181 0.000 2.316 294 L HA 0.352 4.692 4.340 0.000 0.000 0.280 294 L C -0.371 176.255 176.870 -0.406 0.000 1.006 294 L CA -0.416 54.239 54.840 -0.308 0.000 0.836 294 L CB 1.379 42.917 42.059 -0.869 0.000 1.221 294 L HN 0.680 nan 8.230 nan 0.000 0.418 295 E N 3.051 123.159 120.200 -0.153 0.000 2.293 295 E HA 0.568 4.919 4.350 0.000 0.000 0.270 295 E C -1.630 175.022 176.600 0.086 0.000 0.879 295 E CA -0.492 55.889 56.400 -0.032 0.000 0.756 295 E CB 2.750 32.408 29.700 -0.070 0.000 1.208 295 E HN 0.341 nan 8.360 nan 0.000 0.428 296 T N 0.676 115.327 114.554 0.161 0.000 2.903 296 T HA 0.293 4.643 4.350 0.000 0.000 0.299 296 T C 0.881 175.617 174.700 0.060 0.000 1.093 296 T CA 0.238 62.409 62.100 0.118 0.000 1.002 296 T CB 1.481 70.448 68.868 0.166 0.000 1.127 296 T HN 0.590 nan 8.240 nan 0.000 0.488 297 T N 0.519 115.091 114.554 0.030 0.000 2.985 297 T HA 0.110 4.460 4.350 0.000 0.000 0.266 297 T C 1.355 176.063 174.700 0.014 0.000 1.076 297 T CA 0.975 63.086 62.100 0.018 0.000 1.135 297 T CB -0.298 68.577 68.868 0.010 0.000 0.890 297 T HN 0.597 nan 8.240 nan 0.000 0.480 298 S N 1.034 116.739 115.700 0.008 0.000 2.560 298 S HA 0.135 4.605 4.470 0.000 0.000 0.276 298 S C 0.265 174.863 174.600 -0.003 0.000 1.350 298 S CA -0.205 57.990 58.200 -0.008 0.000 1.024 298 S CB 0.386 63.564 63.200 -0.036 0.000 0.864 298 S HN 0.465 nan 8.310 nan 0.000 0.536 299 K N 1.682 122.075 120.400 -0.012 0.000 2.592 299 K HA 0.226 4.547 4.320 0.000 0.000 0.203 299 K C -0.091 176.491 176.600 -0.030 0.000 1.070 299 K CA -0.068 56.212 56.287 -0.013 0.000 1.062 299 K CB 0.814 33.306 32.500 -0.014 0.000 0.814 299 K HN 0.551 nan 8.250 nan 0.000 0.502 300 S N 1.313 116.986 115.700 -0.044 0.000 2.516 300 S HA 0.008 4.478 4.470 0.000 0.000 0.282 300 S C 1.033 175.598 174.600 -0.058 0.000 1.286 300 S CA -0.375 57.788 58.200 -0.061 0.000 1.066 300 S CB 0.653 63.814 63.200 -0.066 0.000 0.884 300 S HN 0.392 nan 8.310 nan 0.000 0.491 301 K N 2.834 123.198 120.400 -0.059 0.000 2.318 301 K HA -0.207 4.113 4.320 0.000 0.000 0.204 301 K C 0.444 177.022 176.600 -0.037 0.000 1.044 301 K CA 1.987 58.250 56.287 -0.040 0.000 0.932 301 K CB -0.378 32.099 32.500 -0.038 0.000 0.734 301 K HN 0.536 nan 8.250 nan 0.000 0.473 302 D N 0.494 120.859 120.400 -0.057 0.000 2.349 302 D HA 0.011 4.651 4.640 0.000 0.000 0.215 302 D C 1.699 177.859 176.300 -0.233 0.000 1.016 302 D CA 0.167 54.108 54.000 -0.098 0.000 0.870 302 D CB 0.161 40.953 40.800 -0.014 0.000 0.917 302 D HN -0.013 nan 8.370 nan 0.000 0.524 303 V N 1.103 120.912 119.914 -0.175 0.000 2.380 303 V HA -0.329 3.791 4.120 0.000 0.000 0.251 303 V C 2.469 178.470 176.094 -0.154 0.000 1.063 303 V CA 1.884 64.044 62.300 -0.233 0.000 1.055 303 V CB -0.346 31.441 31.823 -0.061 0.000 0.657 303 V HN 0.214 nan 8.190 nan 0.000 0.455 304 Q N 0.780 120.569 119.800 -0.018 0.000 1.803 304 Q HA -0.236 4.105 4.340 0.000 0.000 0.284 304 Q C 2.183 178.182 176.000 -0.002 0.000 1.004 304 Q CA 2.837 58.677 55.803 0.062 0.000 0.889 304 Q CB -0.831 27.937 28.738 0.050 0.000 0.949 304 Q HN 0.476 nan 8.270 nan 0.000 0.418 305 A N 0.338 123.122 122.820 -0.060 0.000 2.042 305 A HA -0.177 4.143 4.320 0.000 0.000 0.222 305 A C 2.303 179.763 177.584 -0.208 0.000 1.167 305 A CA 2.185 54.182 52.037 -0.065 0.000 0.649 305 A CB -1.428 17.564 19.000 -0.014 0.000 0.809 305 A HN 0.704 nan 8.150 nan 0.000 0.457 306 A N -1.808 120.684 122.820 -0.547 0.000 2.019 306 A HA 0.073 4.393 4.320 0.000 0.000 0.219 306 A C 1.821 179.283 177.584 -0.203 0.000 1.164 306 A CA 1.542 53.084 52.037 -0.824 0.000 0.644 306 A CB -0.502 17.815 19.000 -1.139 0.000 0.805 306 A HN 0.469 nan 8.150 nan 0.000 0.449 307 F N -0.324 119.586 119.950 -0.066 0.000 2.222 307 F HA 0.125 4.652 4.527 0.000 0.000 0.285 307 F C 2.079 177.833 175.800 -0.077 0.000 1.068 307 F CA 0.824 58.788 58.000 -0.061 0.000 1.265 307 F CB -0.485 38.503 39.000 -0.021 0.000 1.087 307 F HN -0.007 nan 8.300 nan 0.000 0.511 308 K N 0.317 120.826 120.400 0.182 0.000 2.318 308 K HA -0.245 4.075 4.320 0.000 0.000 0.204 308 K C 1.893 178.533 176.600 0.067 0.000 1.044 308 K CA 1.408 57.759 56.287 0.107 0.000 0.932 308 K CB -0.598 31.953 32.500 0.084 0.000 0.734 308 K HN 0.313 nan 8.250 nan 0.000 0.473 309 A N 0.903 123.754 122.820 0.052 0.000 1.942 309 A HA 0.058 4.379 4.320 0.000 0.000 0.209 309 A C 2.049 179.619 177.584 -0.023 0.000 1.214 309 A CA 0.006 52.071 52.037 0.048 0.000 0.686 309 A CB -0.317 18.753 19.000 0.118 0.000 0.871 309 A HN 0.194 nan 8.150 nan 0.000 0.460 310 L N -0.201 120.952 121.223 -0.118 0.000 2.127 310 L HA -0.176 4.165 4.340 0.000 0.000 0.211 310 L C 2.321 178.939 176.870 -0.420 0.000 1.089 310 L CA 1.258 55.837 54.840 -0.435 0.000 0.757 310 L CB -0.225 41.309 42.059 -0.875 0.000 0.899 310 L HN 0.430 nan 8.230 nan 0.000 0.434 311 L N -0.400 120.715 121.223 -0.179 0.000 1.973 311 L HA -0.252 4.088 4.340 0.000 0.000 0.208 311 L C 2.609 179.525 176.870 0.076 0.000 1.073 311 L CA 1.451 56.308 54.840 0.029 0.000 0.746 311 L CB -0.462 41.678 42.059 0.136 0.000 0.891 311 L HN 0.160 nan 8.230 nan 0.000 0.433 312 K N 0.204 120.618 120.400 0.023 0.000 2.030 312 K HA -0.238 4.083 4.320 0.000 0.000 0.222 312 K C 0.529 177.136 176.600 0.012 0.000 1.056 312 K CA 2.201 58.487 56.287 -0.001 0.000 0.957 312 K CB -0.291 32.203 32.500 -0.009 0.000 0.727 312 K HN 0.538 nan 8.250 nan 0.000 0.452 313 N N -1.860 116.842 118.700 0.003 0.000 3.506 313 N HA 0.034 4.774 4.740 0.000 0.000 0.331 313 N C -0.988 174.518 175.510 -0.007 0.000 1.631 313 N CA -0.684 52.370 53.050 0.007 0.000 0.786 313 N CB 0.161 38.651 38.487 0.006 0.000 2.023 313 N HN 0.095 nan 8.380 nan 0.000 0.621 314 N N -2.286 116.417 118.700 0.006 0.000 2.291 314 N HA 0.278 5.019 4.740 0.000 0.000 0.244 314 N C -0.429 175.092 175.510 0.018 0.000 1.216 314 N CA -0.511 52.541 53.050 0.004 0.000 0.879 314 N CB 0.881 39.380 38.487 0.021 0.000 1.167 314 N HN 0.298 nan 8.380 nan 0.000 0.515 315 S N -0.474 115.238 115.700 0.021 0.000 2.436 315 S HA -0.045 4.425 4.470 0.000 0.000 0.228 315 S C 1.604 176.231 174.600 0.045 0.000 1.014 315 S CA 0.214 58.431 58.200 0.028 0.000 0.950 315 S CB 0.076 63.290 63.200 0.023 0.000 0.784 315 S HN 0.304 nan 8.310 nan 0.000 0.504 316 V N 1.586 121.540 119.914 0.067 0.000 3.052 316 V HA -0.003 4.118 4.120 0.000 0.000 0.254 316 V C 2.093 178.289 176.094 0.171 0.000 1.100 316 V CA 1.042 63.419 62.300 0.128 0.000 1.112 316 V CB -0.264 31.688 31.823 0.214 0.000 0.738 316 V HN 0.392 nan 8.190 nan 0.000 0.469 317 E N 0.555 120.820 120.200 0.108 0.000 2.013 317 E HA -0.176 4.175 4.350 0.000 0.000 0.202 317 E C 1.002 177.680 176.600 0.129 0.000 1.018 317 E CA 1.814 58.279 56.400 0.108 0.000 0.834 317 E CB -0.264 29.452 29.700 0.026 0.000 0.770 317 E HN 0.690 nan 8.360 nan 0.000 0.459 318 T N -1.778 112.824 114.554 0.080 0.000 2.753 318 T HA 0.386 4.736 4.350 0.000 0.000 0.297 318 T C 0.199 174.926 174.700 0.046 0.000 0.981 318 T CA 0.053 62.191 62.100 0.064 0.000 0.956 318 T CB 1.580 70.477 68.868 0.048 0.000 0.936 318 T HN 0.138 nan 8.240 nan 0.000 0.463 319 S N 2.336 118.059 115.700 0.038 0.000 1.491 319 S HA 0.242 4.713 4.470 0.000 0.000 0.162 319 S C 1.676 176.269 174.600 -0.012 0.000 0.631 319 S CA 0.837 59.044 58.200 0.012 0.000 1.580 319 S CB -0.910 62.302 63.200 0.019 0.000 0.891 319 S HN 2.212 nan 8.310 nan 0.000 0.324 320 G N 1.639 110.442 108.800 0.005 0.000 2.205 320 G HA2 -0.306 3.654 3.960 0.000 0.000 0.261 320 G HA3 -0.306 3.654 3.960 0.000 0.000 0.261 320 G C -0.116 174.725 174.900 -0.098 0.000 0.980 320 G CA 0.662 45.746 45.100 -0.026 0.000 0.632 320 G HN 0.891 nan 8.290 nan 0.000 0.533 321 Q N -0.587 119.126 119.800 -0.145 0.000 2.392 321 Q HA 0.395 4.735 4.340 0.000 0.000 0.262 321 Q C 0.554 176.342 176.000 -0.354 0.000 1.003 321 Q CA -0.246 55.345 55.803 -0.354 0.000 0.888 321 Q CB 0.092 28.512 28.738 -0.531 0.000 1.260 321 Q HN 0.776 nan 8.270 nan 0.000 0.435 322 Y N -0.471 119.668 120.300 -0.269 0.000 3.234 322 Y HA -0.332 4.218 4.550 0.000 0.000 0.207 322 Y C 1.172 176.704 175.900 -0.613 0.000 1.316 322 Y CA 0.563 58.382 58.100 -0.469 0.000 1.309 322 Y CB -2.146 35.904 38.460 -0.684 0.000 1.408 322 Y HN 0.813 nan 8.280 nan 0.000 0.544 323 K N -0.256 120.003 120.400 -0.236 0.000 2.186 323 K HA -0.026 4.294 4.320 0.000 0.000 0.202 323 K C 1.532 178.050 176.600 -0.138 0.000 1.052 323 K CA 1.498 57.680 56.287 -0.174 0.000 0.965 323 K CB -1.091 31.365 32.500 -0.074 0.000 0.746 323 K HN 0.659 nan 8.250 nan 0.000 0.457 324 D N 0.840 121.166 120.400 -0.123 0.000 2.219 324 D HA 0.019 4.659 4.640 0.000 0.000 0.205 324 D C 1.981 178.228 176.300 -0.089 0.000 0.970 324 D CA 1.297 55.251 54.000 -0.077 0.000 0.851 324 D CB -0.394 40.370 40.800 -0.060 0.000 0.943 324 D HN 0.528 nan 8.370 nan 0.000 0.488 325 I N -0.343 120.115 120.570 -0.186 0.000 2.110 325 I HA -0.074 4.097 4.170 0.000 0.000 0.236 325 I C 1.893 177.998 176.117 -0.020 0.000 1.068 325 I CA 0.946 62.133 61.300 -0.189 0.000 1.333 325 I CB -0.433 37.346 38.000 -0.369 0.000 1.054 325 I HN 0.114 nan 8.210 nan 0.000 0.402 326 F N 1.323 121.273 119.950 0.001 0.000 2.664 326 F HA -0.084 4.443 4.527 0.000 0.000 0.297 326 F C 2.253 178.111 175.800 0.098 0.000 1.164 326 F CA 0.413 58.477 58.000 0.106 0.000 1.472 326 F CB -1.230 37.876 39.000 0.177 0.000 1.108 326 F HN 0.140 nan 8.300 nan 0.000 0.596 327 E N 0.318 120.616 120.200 0.165 0.000 2.042 327 E HA -0.063 4.287 4.350 0.000 0.000 0.189 327 E C 1.639 178.276 176.600 0.063 0.000 0.974 327 E CA 0.804 57.266 56.400 0.103 0.000 0.806 327 E CB -0.148 29.583 29.700 0.051 0.000 0.769 327 E HN 0.248 nan 8.360 nan 0.000 0.451 328 E N 0.801 121.026 120.200 0.042 0.000 2.403 328 E HA 0.125 4.475 4.350 0.000 0.000 0.187 328 E C -0.273 176.335 176.600 0.014 0.000 1.073 328 E CA -0.006 56.405 56.400 0.019 0.000 0.888 328 E CB 0.150 29.857 29.700 0.011 0.000 1.035 328 E HN -0.104 nan 8.360 nan 0.000 0.471 329 S N 0.183 115.891 115.700 0.013 0.000 2.475 329 S HA 0.483 4.953 4.470 0.000 0.000 0.298 329 S C -0.013 174.324 174.600 -0.439 0.000 1.119 329 S CA -0.595 57.553 58.200 -0.087 0.000 1.085 329 S CB 2.137 65.420 63.200 0.139 0.000 1.028 329 S HN 0.160 nan 8.310 nan 0.000 0.489 330 T N 2.183 116.400 114.554 -0.562 0.000 2.900 330 T HA 0.791 5.141 4.350 0.000 0.000 0.295 330 T C -1.554 172.713 174.700 -0.723 0.000 1.044 330 T CA -0.618 61.090 62.100 -0.652 0.000 0.995 330 T CB 0.373 69.104 68.868 -0.230 0.000 1.072 330 T HN 0.322 nan 8.240 nan 0.000 0.473 331 F N 1.138 121.146 119.950 0.096 0.000 2.563 331 F HA 0.721 5.248 4.527 0.000 0.000 0.316 331 F C 0.329 176.138 175.800 0.015 0.000 1.076 331 F CA -0.841 57.203 58.000 0.074 0.000 0.921 331 F CB 2.578 41.674 39.000 0.160 0.000 1.209 331 F HN 0.549 nan 8.300 nan 0.000 0.462 332 T N 0.645 115.303 114.554 0.173 0.000 2.912 332 T HA 0.829 5.179 4.350 0.000 0.000 0.299 332 T C -1.138 173.601 174.700 0.063 0.000 1.052 332 T CA -0.893 61.256 62.100 0.082 0.000 0.996 332 T CB 1.861 70.753 68.868 0.040 0.000 1.070 332 T HN 0.886 nan 8.240 nan 0.000 0.465 333 A N 2.046 124.891 122.820 0.042 0.000 2.381 333 A HA 0.838 5.158 4.320 0.000 0.000 0.299 333 A C -0.338 177.275 177.584 0.048 0.000 1.049 333 A CA -0.875 51.187 52.037 0.042 0.000 0.715 333 A CB 1.161 20.155 19.000 -0.010 0.000 1.222 333 A HN 1.305 nan 8.150 nan 0.000 0.428 334 V N 0.160 120.124 119.914 0.083 0.000 2.715 334 V HA 0.865 4.985 4.120 0.000 0.000 0.310 334 V C -0.580 175.534 176.094 0.034 0.000 1.054 334 V CA -0.755 61.587 62.300 0.071 0.000 0.928 334 V CB 1.733 33.627 31.823 0.119 0.000 1.007 334 V HN 0.690 nan 8.190 nan 0.000 0.437 335 V N 5.224 125.146 119.914 0.014 0.000 2.239 335 V HA 0.329 4.449 4.120 0.000 0.000 0.267 335 V C 0.369 176.462 176.094 -0.002 0.000 1.056 335 V CA -0.561 61.735 62.300 -0.007 0.000 0.830 335 V CB 0.538 32.366 31.823 0.008 0.000 1.090 335 V HN 0.840 nan 8.190 nan 0.000 0.459 336 L N 3.559 124.748 121.223 -0.057 0.000 2.742 336 L HA -0.081 4.259 4.340 0.000 0.000 0.297 336 L C 1.403 178.267 176.870 -0.010 0.000 1.238 336 L CA 1.094 55.897 54.840 -0.063 0.000 0.895 336 L CB -0.256 41.717 42.059 -0.144 0.000 1.166 336 L HN 0.708 nan 8.230 nan 0.000 0.494 337 G N 1.728 110.472 108.800 -0.094 0.000 3.434 337 G HA2 0.542 4.503 3.960 0.000 0.000 0.192 337 G HA3 0.542 4.503 3.960 0.000 0.000 0.192 337 G C 0.664 175.316 174.900 -0.413 0.000 1.704 337 G CA 0.320 45.348 45.100 -0.121 0.000 0.936 337 G HN 0.851 nan 8.290 nan 0.000 0.623 338 G N -2.644 106.011 108.800 -0.242 0.000 4.446 338 G HA2 0.495 4.456 3.960 0.000 0.000 0.205 338 G HA3 0.495 4.456 3.960 0.000 0.000 0.205 338 G C -0.227 174.606 174.900 -0.111 0.000 0.820 338 G CA 1.448 46.396 45.100 -0.254 0.000 0.792 338 G HN 1.145 nan 8.290 nan 0.000 0.525 346 V N 2.663 122.585 119.914 0.014 0.000 2.864 346 V HA 0.635 4.755 4.120 0.000 0.000 0.314 346 V C -0.881 175.227 176.094 0.023 0.000 1.073 346 V CA -0.896 61.412 62.300 0.013 0.000 0.956 346 V CB 1.908 33.731 31.823 0.001 0.000 1.023 346 V HN 0.513 nan 8.190 nan 0.000 0.435 347 V N 3.422 123.353 119.914 0.029 0.000 2.524 347 V HA 0.816 4.937 4.120 0.000 0.000 0.297 347 V C -0.299 175.828 176.094 0.055 0.000 1.035 347 V CA 0.346 62.672 62.300 0.043 0.000 0.867 347 V CB 2.072 33.912 31.823 0.029 0.000 1.004 347 V HN 1.192 nan 8.190 nan 0.000 0.426 348 T N 2.504 117.116 114.554 0.097 0.000 2.792 348 T HA 0.496 4.846 4.350 0.000 0.000 0.303 348 T C 0.062 174.900 174.700 0.230 0.000 1.310 348 T CA -0.641 61.530 62.100 0.119 0.000 1.007 348 T CB 2.224 71.148 68.868 0.093 0.000 1.335 348 T HN 0.438 nan 8.240 nan 0.000 0.504 349 K N -0.121 120.403 120.400 0.207 0.000 2.358 349 K HA 0.180 4.500 4.320 0.000 0.000 0.197 349 K C -0.191 176.662 176.600 0.421 0.000 1.025 349 K CA -0.025 56.426 56.287 0.273 0.000 1.104 349 K CB 0.272 32.849 32.500 0.128 0.000 0.855 349 K HN 0.604 nan 8.250 nan 0.000 0.531 350 D N 0.187 120.764 120.400 0.294 0.000 2.467 350 D HA -0.009 4.631 4.640 0.000 0.000 0.220 350 D C 0.357 176.741 176.300 0.139 0.000 1.103 350 D CA -0.593 53.534 54.000 0.211 0.000 0.886 350 D CB 0.199 41.070 40.800 0.118 0.000 1.025 350 D HN -0.022 nan 8.370 nan 0.000 0.514 351 F N 3.900 123.781 119.950 -0.115 0.000 2.333 351 F HA -0.103 4.424 4.527 0.000 0.000 0.300 351 F C 1.698 177.361 175.800 -0.229 0.000 1.083 351 F CA 1.122 58.854 58.000 -0.448 0.000 1.395 351 F CB -0.144 38.307 39.000 -0.915 0.000 1.056 351 F HN 0.435 nan 8.300 nan 0.000 0.529 352 N N 0.244 118.947 118.700 0.006 0.000 2.443 352 N HA -0.191 4.549 4.740 0.000 0.000 0.184 352 N C 1.654 177.100 175.510 -0.107 0.000 1.037 352 N CA 1.252 54.288 53.050 -0.025 0.000 0.896 352 N CB -0.115 38.386 38.487 0.024 0.000 0.959 352 N HN 0.442 nan 8.380 nan 0.000 0.442 353 E N -0.550 119.577 120.200 -0.122 0.000 2.107 353 E HA -0.086 4.264 4.350 0.000 0.000 0.191 353 E C 1.489 177.961 176.600 -0.214 0.000 0.982 353 E CA 0.596 56.924 56.400 -0.121 0.000 0.809 353 E CB 0.100 29.763 29.700 -0.062 0.000 0.756 353 E HN 0.356 nan 8.360 nan 0.000 0.459 354 I N 1.342 121.670 120.570 -0.403 0.000 2.226 354 I HA -0.279 3.891 4.170 0.000 0.000 0.245 354 I C 2.127 177.969 176.117 -0.459 0.000 1.100 354 I CA 1.398 62.372 61.300 -0.543 0.000 1.374 354 I CB -0.260 37.106 38.000 -1.058 0.000 1.057 354 I HN 0.027 nan 8.210 nan 0.000 0.413 355 R N -0.148 120.082 120.500 -0.450 0.000 2.081 355 R HA -0.150 4.190 4.340 0.000 0.000 0.235 355 R C 2.021 178.223 176.300 -0.163 0.000 1.131 355 R CA 1.460 57.430 56.100 -0.217 0.000 0.960 355 R CB -0.901 29.355 30.300 -0.073 0.000 0.856 355 R HN 0.345 nan 8.270 nan 0.000 0.436 356 N N 1.249 119.863 118.700 -0.143 0.000 2.104 356 N HA -0.116 4.624 4.740 0.000 0.000 0.190 356 N C 1.861 177.311 175.510 -0.101 0.000 1.024 356 N CA 1.263 54.252 53.050 -0.102 0.000 0.853 356 N CB -0.204 38.235 38.487 -0.080 0.000 1.008 356 N HN 0.222 nan 8.380 nan 0.000 0.424 357 I N 0.523 121.024 120.570 -0.114 0.000 2.252 357 I HA -0.212 3.958 4.170 0.000 0.000 0.245 357 I C 1.888 177.944 176.117 -0.102 0.000 1.102 357 I CA 0.843 62.088 61.300 -0.092 0.000 1.385 357 I CB -0.293 37.658 38.000 -0.082 0.000 1.064 357 I HN 0.081 nan 8.210 nan 0.000 0.414 358 I N 0.907 121.391 120.570 -0.144 0.000 2.264 358 I HA -0.304 3.866 4.170 0.000 0.000 0.248 358 I C 2.611 178.613 176.117 -0.192 0.000 1.111 358 I CA 1.320 62.496 61.300 -0.207 0.000 1.382 358 I CB -0.360 37.419 38.000 -0.368 0.000 1.060 358 I HN 0.192 nan 8.210 nan 0.000 0.418 359 K N 1.497 121.808 120.400 -0.149 0.000 2.007 359 K HA -0.165 4.156 4.320 0.000 0.000 0.206 359 K C 1.492 178.050 176.600 -0.070 0.000 1.047 359 K CA 1.694 57.915 56.287 -0.110 0.000 0.937 359 K CB -0.315 32.132 32.500 -0.087 0.000 0.718 359 K HN 0.086 nan 8.250 nan 0.000 0.438 360 D N 0.463 120.825 120.400 -0.063 0.000 2.362 360 D HA -0.156 4.485 4.640 0.000 0.000 0.215 360 D C 0.648 176.935 176.300 -0.022 0.000 0.978 360 D CA 0.847 54.821 54.000 -0.045 0.000 0.921 360 D CB -0.119 40.653 40.800 -0.046 0.000 0.895 360 D HN 0.300 nan 8.370 nan 0.000 0.494 361 N N -0.610 118.080 118.700 -0.017 0.000 2.204 361 N HA 0.175 4.915 4.740 0.000 0.000 0.219 361 N C 0.283 175.861 175.510 0.113 0.000 1.151 361 N CA 0.001 53.072 53.050 0.036 0.000 0.867 361 N CB 1.019 39.499 38.487 -0.012 0.000 1.043 361 N HN -0.003 nan 8.380 nan 0.000 0.516 362 A N 0.592 123.466 122.820 0.090 0.000 2.532 362 A HA 0.182 4.502 4.320 0.000 0.000 0.273 362 A C 0.272 177.981 177.584 0.209 0.000 1.342 362 A CA 0.059 52.212 52.037 0.193 0.000 0.929 362 A CB 0.053 19.088 19.000 0.058 0.000 1.051 362 A HN 0.132 nan 8.150 nan 0.000 0.521 363 E N 0.323 120.580 120.200 0.095 0.000 2.218 363 E HA 0.423 4.773 4.350 0.000 0.000 0.263 363 E C -0.930 175.273 176.600 -0.662 0.000 0.879 363 E CA -0.780 55.468 56.400 -0.253 0.000 0.762 363 E CB 1.206 30.832 29.700 -0.124 0.000 1.166 363 E HN 0.222 nan 8.360 nan 0.000 0.415 364 L N 3.468 123.926 121.223 -1.275 0.000 2.529 364 L HA 0.230 4.571 4.340 0.000 0.000 0.287 364 L C -0.437 176.244 176.870 -0.315 0.000 1.241 364 L CA 0.990 55.264 54.840 -0.944 0.000 0.857 364 L CB 0.532 42.199 42.059 -0.652 0.000 1.113 364 L HN 0.689 nan 8.230 nan 0.000 0.504 365 S N 2.772 118.391 115.700 -0.135 0.000 2.597 365 S HA 0.260 4.730 4.470 0.000 0.000 0.274 365 S C 0.415 175.034 174.600 0.031 0.000 1.132 365 S CA -0.188 57.984 58.200 -0.046 0.000 0.835 365 S CB -0.076 63.053 63.200 -0.117 0.000 1.092 365 S HN 0.640 nan 8.310 nan 0.000 0.457 366 F N 1.232 121.195 119.950 0.022 0.000 2.234 366 F HA 0.218 4.745 4.527 0.000 0.000 0.299 366 F C 2.331 178.154 175.800 0.038 0.000 1.087 366 F CA 1.273 59.294 58.000 0.035 0.000 1.340 366 F CB -0.887 38.131 39.000 0.031 0.000 1.031 366 F HN 0.766 nan 8.300 nan 0.000 0.500 367 K N 0.507 120.491 120.400 -0.693 0.000 2.155 367 K HA 0.020 4.340 4.320 0.000 0.000 0.203 367 K C 0.433 176.938 176.600 -0.159 0.000 1.052 367 K CA 1.514 57.507 56.287 -0.490 0.000 0.948 367 K CB -1.162 31.001 32.500 -0.561 0.000 0.728 367 K HN 0.525 nan 8.250 nan 0.000 0.448 368 N N 0.569 119.211 118.700 -0.097 0.000 2.918 368 N HA 0.231 4.971 4.740 0.000 0.000 0.270 368 N C -3.060 172.489 175.510 0.065 0.000 1.536 368 N CA -1.990 51.059 53.050 -0.001 0.000 0.877 368 N CB 1.565 40.048 38.487 -0.006 0.000 1.190 368 N HN 0.266 nan 8.380 nan 0.000 0.492 369 P HA 0.136 nan 4.420 nan 0.000 0.271 369 P C 0.068 177.437 177.300 0.115 0.000 1.216 369 P CA -0.246 62.937 63.100 0.139 0.000 0.776 369 P CB 0.926 32.725 31.700 0.165 0.000 0.881 370 A N 3.387 126.284 122.820 0.129 0.000 2.297 370 A HA 0.442 4.763 4.320 0.000 0.000 0.279 370 A C -0.293 177.260 177.584 -0.052 0.000 1.219 370 A CA 0.731 52.733 52.037 -0.059 0.000 0.827 370 A CB -0.633 18.364 19.000 -0.005 0.000 1.129 370 A HN 0.712 nan 8.150 nan 0.000 0.511 371 Y N -6.623 113.726 120.300 0.082 0.000 2.661 371 Y HA 0.536 5.087 4.550 0.000 0.000 0.339 371 Y C -3.446 172.427 175.900 -0.045 0.000 1.186 371 Y CA -2.968 55.193 58.100 0.102 0.000 1.137 371 Y CB -0.326 38.159 38.460 0.041 0.000 1.354 371 Y HN 0.444 nan 8.280 nan 0.000 0.469 372 P HA 0.202 nan 4.420 nan 0.000 0.268 372 P C 0.052 177.330 177.300 -0.036 0.000 1.208 372 P CA 0.120 63.026 63.100 -0.324 0.000 0.777 372 P CB 0.985 32.486 31.700 -0.331 0.000 0.875 373 I N -1.145 119.360 120.570 -0.109 0.000 4.420 373 I HA 0.064 4.235 4.170 0.000 0.000 0.292 373 I C 0.699 176.791 176.117 -0.042 0.000 1.153 373 I CA 0.839 62.121 61.300 -0.030 0.000 1.315 373 I CB 0.123 38.079 38.000 -0.074 0.000 1.616 373 I HN 0.460 nan 8.210 nan 0.000 0.450 374 S N 0.413 116.080 115.700 -0.055 0.000 2.651 374 S HA 0.727 5.198 4.470 0.000 0.000 0.279 374 S C -1.040 173.583 174.600 0.039 0.000 1.148 374 S CA -0.349 57.825 58.200 -0.043 0.000 0.837 374 S CB 2.492 65.648 63.200 -0.072 0.000 1.138 374 S HN 0.220 nan 8.310 nan 0.000 0.478 375 Y N -1.378 118.878 120.300 -0.073 0.000 2.744 375 Y HA 0.843 5.393 4.550 0.000 0.000 0.330 375 Y C -1.195 174.685 175.900 -0.033 0.000 1.263 375 Y CA -0.964 57.099 58.100 -0.063 0.000 1.065 375 Y CB 1.133 39.540 38.460 -0.088 0.000 1.306 375 Y HN 0.664 nan 8.280 nan 0.000 0.459 376 T N 1.700 116.430 114.554 0.293 0.000 2.928 376 T HA 0.591 4.941 4.350 0.000 0.000 0.296 376 T C -1.331 173.479 174.700 0.184 0.000 1.000 376 T CA -0.746 61.430 62.100 0.127 0.000 0.989 376 T CB 1.267 70.173 68.868 0.064 0.000 1.005 376 T HN 0.669 nan 8.240 nan 0.000 0.442 377 S N 2.263 118.018 115.700 0.093 0.000 2.473 377 S HA 0.673 5.143 4.470 0.000 0.000 0.307 377 S C -0.267 174.265 174.600 -0.113 0.000 1.094 377 S CA -0.783 57.467 58.200 0.083 0.000 1.070 377 S CB 1.427 64.766 63.200 0.232 0.000 1.019 377 S HN 0.696 nan 8.310 nan 0.000 0.480 378 T N 3.089 117.599 114.554 -0.073 0.000 2.770 378 T HA 0.442 4.792 4.350 0.000 0.000 0.283 378 T C -0.129 174.553 174.700 -0.030 0.000 0.988 378 T CA -0.449 61.590 62.100 -0.101 0.000 0.957 378 T CB 0.074 68.940 68.868 -0.005 0.000 0.930 378 T HN 0.418 nan 8.240 nan 0.000 0.443 379 F N 2.166 122.184 119.950 0.113 0.000 2.607 379 F HA 0.034 4.561 4.527 0.000 0.000 0.374 379 F C 1.764 177.640 175.800 0.127 0.000 1.104 379 F CA -0.602 57.484 58.000 0.144 0.000 1.296 379 F CB 0.384 39.508 39.000 0.206 0.000 1.085 379 F HN 0.503 nan 8.300 nan 0.000 0.584 380 L N 2.732 124.153 121.223 0.330 0.000 2.217 380 L HA -0.136 4.205 4.340 0.000 0.000 0.211 380 L C 2.442 179.438 176.870 0.210 0.000 1.107 380 L CA 0.868 55.841 54.840 0.222 0.000 0.783 380 L CB -0.476 41.711 42.059 0.213 0.000 0.919 380 L HN 0.683 nan 8.230 nan 0.000 0.442 381 K N 1.005 121.558 120.400 0.255 0.000 2.001 381 K HA -0.239 4.081 4.320 0.000 0.000 0.214 381 K C 1.069 177.753 176.600 0.139 0.000 1.050 381 K CA 2.293 58.695 56.287 0.191 0.000 0.934 381 K CB 0.061 32.685 32.500 0.207 0.000 0.718 381 K HN 0.445 nan 8.250 nan 0.000 0.443 382 D N -2.095 118.398 120.400 0.155 0.000 2.539 382 D HA 0.027 4.668 4.640 0.000 0.000 0.232 382 D C -0.405 175.962 176.300 0.112 0.000 1.256 382 D CA -0.256 53.807 54.000 0.105 0.000 0.810 382 D CB -0.075 40.771 40.800 0.077 0.000 1.090 382 D HN 0.209 nan 8.370 nan 0.000 0.519 383 N N 0.159 118.946 118.700 0.145 0.000 2.741 383 N HA -0.149 4.592 4.740 0.000 0.000 0.251 383 N C 0.201 175.771 175.510 0.099 0.000 1.112 383 N CA 0.924 54.041 53.050 0.111 0.000 0.750 383 N CB -1.631 36.899 38.487 0.071 0.000 1.119 383 N HN 0.592 nan 8.380 nan 0.000 0.561 384 A N 0.129 123.044 122.820 0.159 0.000 2.466 384 A HA 0.369 4.690 4.320 0.000 0.000 0.238 384 A C 0.811 178.401 177.584 0.011 0.000 1.074 384 A CA 0.578 52.697 52.037 0.137 0.000 0.774 384 A CB 0.324 19.481 19.000 0.262 0.000 1.015 384 A HN 0.181 nan 8.150 nan 0.000 0.498 385 T N 1.607 116.137 114.554 -0.038 0.000 2.869 385 T HA 0.479 4.830 4.350 0.000 0.000 0.295 385 T C 0.505 175.037 174.700 -0.279 0.000 0.987 385 T CA 0.529 62.543 62.100 -0.143 0.000 1.109 385 T CB 0.923 69.743 68.868 -0.080 0.000 0.932 385 T HN 1.006 nan 8.240 nan 0.000 0.518 386 A N 2.579 125.111 122.820 -0.479 0.000 2.362 386 A HA 0.638 4.959 4.320 0.000 0.000 0.276 386 A C 0.351 177.737 177.584 -0.330 0.000 1.153 386 A CA -0.674 50.999 52.037 -0.607 0.000 0.813 386 A CB -0.048 18.494 19.000 -0.763 0.000 1.081 386 A HN 0.986 nan 8.150 nan 0.000 0.507 387 A N 2.710 125.366 122.820 -0.273 0.000 2.304 387 A HA 0.558 4.878 4.320 0.000 0.000 0.314 387 A C -0.325 176.939 177.584 -0.534 0.000 1.187 387 A CA -0.412 51.418 52.037 -0.346 0.000 0.810 387 A CB 1.017 19.840 19.000 -0.296 0.000 1.183 387 A HN 1.072 nan 8.150 nan 0.000 0.487 388 V N 6.310 125.971 119.914 -0.421 0.000 2.153 388 V HA 0.081 4.201 4.120 0.000 0.000 0.250 388 V C 0.029 175.946 176.094 -0.294 0.000 1.334 388 V CA -0.421 61.668 62.300 -0.352 0.000 1.249 388 V CB -1.066 30.627 31.823 -0.216 0.000 1.371 388 V HN 0.824 nan 8.190 nan 0.000 0.498 389 H N 3.535 122.582 119.070 -0.039 0.000 3.187 389 H HA 0.031 4.588 4.556 0.000 0.000 0.286 389 H C 0.335 175.651 175.328 -0.021 0.000 0.944 389 H CA 0.494 56.528 56.048 -0.023 0.000 1.429 389 H CB 0.307 30.062 29.762 -0.010 0.000 1.483 389 H HN 0.511 nan 8.280 nan 0.000 0.555 390 N N 2.494 121.240 118.700 0.076 0.000 2.525 390 N HA 0.145 4.885 4.740 0.000 0.000 0.288 390 N C -0.316 175.216 175.510 0.036 0.000 1.242 390 N CA -0.496 52.572 53.050 0.031 0.000 0.905 390 N CB 1.503 39.986 38.487 -0.006 0.000 1.258 390 N HN 0.597 nan 8.380 nan 0.000 0.551 391 N N 0.621 119.333 118.700 0.019 0.000 2.776 391 N HA 0.034 4.774 4.740 0.000 0.000 0.215 391 N C -1.392 174.132 175.510 0.024 0.000 1.347 391 N CA -0.129 52.936 53.050 0.025 0.000 1.323 391 N CB 0.483 38.989 38.487 0.032 0.000 1.547 391 N HN 0.426 nan 8.380 nan 0.000 0.582 392 T N 0.542 115.099 114.554 0.005 0.000 2.918 392 T HA 0.185 4.535 4.350 0.000 0.000 0.302 392 T C -0.083 174.664 174.700 0.078 0.000 1.045 392 T CA 0.421 62.527 62.100 0.009 0.000 1.114 392 T CB 1.204 70.037 68.868 -0.059 0.000 0.965 392 T HN 0.056 nan 8.240 nan 0.000 0.540 393 D N 0.814 121.288 120.400 0.124 0.000 2.340 393 D HA 0.627 5.268 4.640 0.000 0.000 0.240 393 D C -0.597 175.908 176.300 0.343 0.000 1.001 393 D CA -0.237 53.898 54.000 0.225 0.000 0.888 393 D CB 1.524 42.397 40.800 0.122 0.000 1.310 393 D HN 0.706 nan 8.370 nan 0.000 0.474 394 Y N -1.951 118.345 120.300 -0.007 0.000 2.741 394 Y HA 0.510 5.060 4.550 0.000 0.000 0.339 394 Y C -1.680 174.149 175.900 -0.119 0.000 1.226 394 Y CA -1.236 56.855 58.100 -0.015 0.000 1.072 394 Y CB 0.728 39.230 38.460 0.069 0.000 1.331 394 Y HN 0.173 nan 8.280 nan 0.000 0.453 395 I N 2.612 122.978 120.570 -0.340 0.000 2.310 395 I HA 0.161 4.331 4.170 0.000 0.000 0.287 395 I C -0.344 175.385 176.117 -0.648 0.000 1.073 395 I CA -0.124 60.824 61.300 -0.587 0.000 1.216 395 I CB 1.002 38.767 38.000 -0.390 0.000 1.415 395 I HN 0.582 nan 8.210 nan 0.000 0.480 396 E N 5.880 125.527 120.200 -0.922 0.000 2.070 396 E HA 0.077 4.427 4.350 0.000 0.000 0.282 396 E C -0.116 176.050 176.600 -0.724 0.000 1.104 396 E CA -0.388 55.366 56.400 -1.075 0.000 0.876 396 E CB 0.629 29.786 29.700 -0.905 0.000 1.055 396 E HN 0.531 nan 8.360 nan 0.000 0.401 397 T N 2.222 116.404 114.554 -0.620 0.000 2.727 397 T HA 0.219 4.569 4.350 0.000 0.000 0.298 397 T C 0.428 174.969 174.700 -0.265 0.000 0.942 397 T CA -0.591 61.306 62.100 -0.338 0.000 0.997 397 T CB 1.043 69.799 68.868 -0.186 0.000 0.917 397 T HN 0.421 nan 8.240 nan 0.000 0.487 398 T N 1.748 116.178 114.554 -0.206 0.000 2.849 398 T HA 0.678 5.028 4.350 0.000 0.000 0.276 398 T C 0.060 174.713 174.700 -0.079 0.000 0.971 398 T CA -0.655 61.375 62.100 -0.116 0.000 0.949 398 T CB 1.437 70.241 68.868 -0.105 0.000 1.093 398 T HN 0.661 nan 8.240 nan 0.000 0.545 399 T N 0.097 114.621 114.554 -0.050 0.000 2.868 399 T HA 0.649 4.999 4.350 0.000 0.000 0.306 399 T C -1.499 173.177 174.700 -0.039 0.000 1.224 399 T CA -0.625 61.448 62.100 -0.045 0.000 1.012 399 T CB 1.929 70.779 68.868 -0.030 0.000 1.221 399 T HN 0.905 nan 8.240 nan 0.000 0.499 400 T N 2.168 116.702 114.554 -0.033 0.000 3.143 400 T HA 0.385 4.735 4.350 0.000 0.000 0.312 400 T C -0.560 174.085 174.700 -0.091 0.000 0.986 400 T CA -0.761 61.297 62.100 -0.070 0.000 1.024 400 T CB 1.761 70.608 68.868 -0.036 0.000 1.030 400 T HN 0.524 nan 8.240 nan 0.000 0.448 401 E N 1.386 121.498 120.200 -0.147 0.000 2.369 401 E HA 0.521 4.871 4.350 0.000 0.000 0.255 401 E C -1.255 175.211 176.600 -0.224 0.000 1.172 401 E CA -0.440 55.914 56.400 -0.077 0.000 0.932 401 E CB 0.694 30.370 29.700 -0.039 0.000 1.040 401 E HN 0.565 nan 8.360 nan 0.000 0.454 402 Y N -0.535 119.864 120.300 0.164 0.000 2.436 402 Y HA 0.194 4.744 4.550 0.000 0.000 0.327 402 Y C -0.627 175.370 175.900 0.162 0.000 1.138 402 Y CA -0.693 57.529 58.100 0.202 0.000 1.042 402 Y CB 1.840 40.528 38.460 0.380 0.000 1.302 402 Y HN 0.497 nan 8.280 nan 0.000 0.439 403 S N 0.069 115.913 115.700 0.240 0.000 2.634 403 S HA 0.767 5.237 4.470 0.000 0.000 0.296 403 S C -0.576 174.072 174.600 0.080 0.000 1.104 403 S CA -1.009 57.276 58.200 0.143 0.000 0.920 403 S CB 1.504 64.752 63.200 0.080 0.000 1.111 403 S HN 0.668 nan 8.310 nan 0.000 0.493 404 S N 0.617 116.341 115.700 0.040 0.000 2.563 404 S HA 0.545 5.015 4.470 0.000 0.000 0.284 404 S C 0.160 174.731 174.600 -0.049 0.000 1.331 404 S CA -0.372 57.816 58.200 -0.020 0.000 1.047 404 S CB 0.004 63.193 63.200 -0.019 0.000 0.859 404 S HN 1.463 nan 8.310 nan 0.000 0.514 405 A N 1.338 124.092 122.820 -0.110 0.000 2.374 405 A HA 0.726 5.046 4.320 0.000 0.000 0.317 405 A C -0.367 177.120 177.584 -0.162 0.000 1.094 405 A CA -1.055 50.906 52.037 -0.127 0.000 0.765 405 A CB 1.331 20.240 19.000 -0.151 0.000 1.268 405 A HN 0.815 nan 8.150 nan 0.000 0.438 406 K N 2.619 122.937 120.400 -0.137 0.000 2.419 406 K HA 0.460 4.780 4.320 0.000 0.000 0.244 406 K C -0.341 176.155 176.600 -0.173 0.000 1.045 406 K CA -0.056 56.144 56.287 -0.144 0.000 1.004 406 K CB 0.293 32.732 32.500 -0.102 0.000 1.376 406 K HN 0.820 nan 8.250 nan 0.000 0.460 407 M N 1.873 121.335 119.600 -0.230 0.000 2.228 407 M HA 0.223 4.703 4.480 0.000 0.000 0.326 407 M C -0.706 175.438 176.300 -0.260 0.000 1.122 407 M CA 0.448 55.592 55.300 -0.260 0.000 1.161 407 M CB 1.184 33.592 32.600 -0.320 0.000 1.437 407 M HN 0.546 nan 8.290 nan 0.000 0.465 408 T N 4.192 118.578 114.554 -0.280 0.000 3.578 408 T HA 0.402 4.752 4.350 0.000 0.000 0.329 408 T C -0.900 173.608 174.700 -0.320 0.000 0.913 408 T CA -0.621 61.322 62.100 -0.263 0.000 1.029 408 T CB 0.556 69.321 68.868 -0.173 0.000 1.045 408 T HN 0.513 nan 8.240 nan 0.000 0.460 409 L N 2.959 123.913 121.223 -0.450 0.000 2.326 409 L HA 0.701 5.041 4.340 0.000 0.000 0.278 409 L C -0.082 176.596 176.870 -0.320 0.000 1.092 409 L CA -0.467 54.030 54.840 -0.573 0.000 0.810 409 L CB 0.715 42.215 42.059 -0.932 0.000 1.153 409 L HN 0.535 nan 8.230 nan 0.000 0.439 410 D N -0.349 119.985 120.400 -0.111 0.000 2.964 410 D HA 0.298 4.939 4.640 0.000 0.000 0.234 410 D C -1.253 175.260 176.300 0.356 0.000 1.223 410 D CA -0.476 53.575 54.000 0.085 0.000 0.889 410 D CB 1.640 42.642 40.800 0.336 0.000 1.609 410 D HN 0.549 nan 8.370 nan 0.000 0.523 411 H N 2.604 121.722 119.070 0.080 0.000 2.658 411 H HA 0.283 4.839 4.556 0.000 0.000 0.337 411 H C -0.697 174.666 175.328 0.059 0.000 1.009 411 H CA -0.649 55.552 56.048 0.255 0.000 1.231 411 H CB 0.786 30.756 29.762 0.347 0.000 1.508 411 H HN 0.601 nan 8.280 nan 0.000 0.517 412 Y N 2.498 123.046 120.300 0.413 0.000 2.557 412 Y HA 0.239 4.790 4.550 0.000 0.000 0.247 412 Y C 1.419 177.378 175.900 0.097 0.000 1.164 412 Y CA -0.392 57.829 58.100 0.202 0.000 1.218 412 Y CB 1.314 39.881 38.460 0.177 0.000 1.210 412 Y HN 0.677 nan 8.280 nan 0.000 0.529 413 G N 0.779 109.775 108.800 0.328 0.000 2.378 413 G HA2 0.318 4.279 3.960 0.000 0.000 0.255 413 G HA3 0.318 4.279 3.960 0.000 0.000 0.255 413 G C 0.466 175.035 174.900 -0.551 0.000 1.270 413 G CA -0.150 44.657 45.100 -0.489 0.000 0.876 413 G HN 0.379 nan 8.290 nan 0.000 0.521 414 A N 2.802 125.413 122.820 -0.349 0.000 2.863 414 A HA 0.484 4.805 4.320 0.000 0.000 0.246 414 A C -0.279 177.284 177.584 -0.035 0.000 1.772 414 A CA 0.075 52.040 52.037 -0.119 0.000 1.456 414 A CB -1.327 17.694 19.000 0.034 0.000 0.930 414 A HN 1.340 nan 8.150 nan 0.000 0.630 415 Y N -4.934 115.452 120.300 0.144 0.000 2.583 415 Y HA 0.461 5.011 4.550 0.000 0.000 0.330 415 Y C -0.809 175.156 175.900 0.109 0.000 1.185 415 Y CA -1.880 56.259 58.100 0.065 0.000 1.107 415 Y CB -0.053 38.420 38.460 0.022 0.000 1.344 415 Y HN -0.107 nan 8.280 nan 0.000 0.463 416 V N 2.306 122.366 119.914 0.244 0.000 2.924 416 V HA 0.742 4.862 4.120 0.000 0.000 0.305 416 V C 0.526 176.824 176.094 0.340 0.000 1.073 416 V CA 0.728 63.170 62.300 0.237 0.000 1.098 416 V CB 0.785 32.658 31.823 0.084 0.000 1.000 416 V HN 1.256 nan 8.190 nan 0.000 0.484 417 A N 3.748 126.798 122.820 0.382 0.000 2.568 417 A HA 0.838 5.158 4.320 0.000 0.000 0.291 417 A C -1.102 176.543 177.584 0.102 0.000 1.159 417 A CA -0.663 51.517 52.037 0.239 0.000 0.679 417 A CB 2.035 21.024 19.000 -0.018 0.000 1.285 417 A HN 0.652 nan 8.150 nan 0.000 0.428 418 Q N -0.372 119.330 119.800 -0.163 0.000 2.284 418 Q HA 0.603 4.944 4.340 0.000 0.000 0.269 418 Q C -2.217 173.570 176.000 -0.355 0.000 1.026 418 Q CA -0.240 55.434 55.803 -0.215 0.000 0.831 418 Q CB 1.852 30.438 28.738 -0.252 0.000 1.322 418 Q HN 0.592 nan 8.270 nan 0.000 0.419 419 F N 2.066 122.116 119.950 0.168 0.000 2.426 419 F HA 0.386 4.913 4.527 0.000 0.000 0.348 419 F C -0.135 175.814 175.800 0.248 0.000 1.124 419 F CA -0.766 57.362 58.000 0.212 0.000 1.008 419 F CB 1.425 40.594 39.000 0.281 0.000 1.139 419 F HN 0.283 nan 8.300 nan 0.000 0.452 420 D N 3.489 124.070 120.400 0.302 0.000 2.233 420 D HA 0.470 5.110 4.640 0.000 0.000 0.240 420 D C -0.770 175.700 176.300 0.283 0.000 1.074 420 D CA -0.042 54.111 54.000 0.254 0.000 0.838 420 D CB 2.546 43.410 40.800 0.106 0.000 1.124 420 D HN 0.158 nan 8.370 nan 0.000 0.475 421 V N 1.839 121.963 119.914 0.349 0.000 2.623 421 V HA 0.518 4.638 4.120 0.000 0.000 0.304 421 V C -0.622 175.666 176.094 0.322 0.000 1.054 421 V CA -0.483 61.986 62.300 0.283 0.000 0.882 421 V CB 2.022 33.940 31.823 0.158 0.000 1.002 421 V HN 0.751 nan 8.190 nan 0.000 0.424 422 S N 3.815 119.679 115.700 0.273 0.000 2.537 422 S HA 0.889 5.359 4.470 0.000 0.000 0.270 422 S C -1.394 173.322 174.600 0.193 0.000 1.142 422 S CA -0.858 57.437 58.200 0.159 0.000 0.870 422 S CB 1.990 65.299 63.200 0.181 0.000 1.112 422 S HN 1.197 nan 8.310 nan 0.000 0.466 423 W N 0.353 121.561 121.300 -0.153 0.000 3.018 423 W HA 0.833 5.493 4.660 0.000 0.000 0.352 423 W C -1.971 174.294 176.519 -0.423 0.000 1.230 423 W CA -0.642 56.550 57.345 -0.254 0.000 1.162 423 W CB 0.509 29.863 29.460 -0.176 0.000 1.483 423 W HN 0.472 nan 8.180 nan 0.000 0.584 424 D N 1.272 121.606 120.400 -0.109 0.000 2.375 424 D HA 0.248 4.888 4.640 0.000 0.000 0.247 424 D C -1.016 175.253 176.300 -0.052 0.000 1.061 424 D CA -0.471 53.404 54.000 -0.209 0.000 0.834 424 D CB 2.005 42.678 40.800 -0.211 0.000 1.247 424 D HN 0.429 nan 8.370 nan 0.000 0.489 425 E N 1.617 121.798 120.200 -0.033 0.000 2.197 425 E HA 0.277 4.627 4.350 0.000 0.000 0.281 425 E C -0.360 176.239 176.600 -0.000 0.000 0.995 425 E CA -0.754 55.634 56.400 -0.020 0.000 0.808 425 E CB 1.202 30.922 29.700 0.033 0.000 1.093 425 E HN 0.267 nan 8.360 nan 0.000 0.394 426 F N 0.291 120.068 119.950 -0.287 0.000 2.480 426 F HA 0.719 5.246 4.527 0.000 0.000 0.329 426 F C -0.279 175.267 175.800 -0.423 0.000 1.091 426 F CA -1.523 56.266 58.000 -0.352 0.000 0.972 426 F CB 0.683 39.472 39.000 -0.351 0.000 1.150 426 F HN 0.288 nan 8.300 nan 0.000 0.467 427 T N -0.360 113.932 114.554 -0.437 0.000 2.787 427 T HA 0.793 5.144 4.350 0.000 0.000 0.297 427 T C -1.479 172.740 174.700 -0.800 0.000 1.221 427 T CA -0.810 60.989 62.100 -0.502 0.000 1.006 427 T CB 1.927 70.720 68.868 -0.125 0.000 1.328 427 T HN 0.446 nan 8.240 nan 0.000 0.509 428 F N 1.121 121.064 119.950 -0.012 0.000 2.540 428 F HA 0.516 5.044 4.527 0.000 0.000 0.317 428 F C 0.333 176.131 175.800 -0.004 0.000 1.104 428 F CA -0.975 57.014 58.000 -0.019 0.000 0.913 428 F CB 1.572 40.544 39.000 -0.047 0.000 1.170 428 F HN 0.736 nan 8.300 nan 0.000 0.450 429 D N 0.765 121.256 120.400 0.151 0.000 2.398 429 D HA 0.090 4.730 4.640 0.000 0.000 0.264 429 D C 0.687 177.032 176.300 0.075 0.000 1.263 429 D CA -0.359 53.691 54.000 0.083 0.000 1.037 429 D CB 0.281 41.114 40.800 0.055 0.000 1.101 429 D HN 0.461 nan 8.370 nan 0.000 0.551 430 Q N -1.181 118.645 119.800 0.043 0.000 2.515 430 Q HA -0.049 4.291 4.340 0.000 0.000 0.215 430 Q C 0.442 176.452 176.000 0.016 0.000 0.983 430 Q CA 1.105 56.922 55.803 0.024 0.000 0.905 430 Q CB -0.434 28.311 28.738 0.012 0.000 0.961 430 Q HN 0.356 nan 8.270 nan 0.000 0.503 431 N N -1.131 117.587 118.700 0.030 0.000 2.205 431 N HA 0.197 4.937 4.740 0.000 0.000 0.201 431 N C 0.108 175.640 175.510 0.037 0.000 1.128 431 N CA 0.605 53.668 53.050 0.021 0.000 0.867 431 N CB 1.083 39.582 38.487 0.021 0.000 0.996 431 N HN 0.254 nan 8.380 nan 0.000 0.503 432 G N 0.835 109.678 108.800 0.072 0.000 2.249 432 G HA2 -0.328 3.633 3.960 0.000 0.000 0.273 432 G HA3 -0.328 3.633 3.960 0.000 0.000 0.273 432 G C 0.170 175.178 174.900 0.179 0.000 1.036 432 G CA 0.435 45.593 45.100 0.096 0.000 0.824 432 G HN 0.220 nan 8.290 nan 0.000 0.504 433 K N 0.677 121.190 120.400 0.189 0.000 2.174 433 K HA 0.443 4.764 4.320 0.000 0.000 0.275 433 K C 0.592 177.345 176.600 0.256 0.000 1.015 433 K CA -0.783 55.620 56.287 0.193 0.000 0.933 433 K CB 0.690 33.250 32.500 0.099 0.000 1.025 433 K HN 0.342 nan 8.250 nan 0.000 0.463 434 E N 2.520 122.860 120.200 0.234 0.000 2.265 434 E HA 0.219 4.569 4.350 0.000 0.000 0.272 434 E C -0.900 175.647 176.600 -0.088 0.000 1.067 434 E CA -0.336 56.033 56.400 -0.051 0.000 0.900 434 E CB 0.258 30.005 29.700 0.079 0.000 1.017 434 E HN 0.494 nan 8.360 nan 0.000 0.431 435 V N 5.633 125.435 119.914 -0.187 0.000 2.348 435 V HA 0.222 4.342 4.120 0.000 0.000 0.270 435 V C -0.509 175.535 176.094 -0.084 0.000 1.037 435 V CA -0.624 61.621 62.300 -0.093 0.000 0.872 435 V CB 1.009 32.790 31.823 -0.070 0.000 1.002 435 V HN 0.478 nan 8.190 nan 0.000 0.464 436 L N 4.906 126.108 121.223 -0.035 0.000 2.268 436 L HA 0.461 4.801 4.340 0.000 0.000 0.289 436 L C 0.813 177.673 176.870 -0.017 0.000 1.064 436 L CA 0.059 54.886 54.840 -0.021 0.000 0.824 436 L CB 1.046 43.103 42.059 -0.003 0.000 1.202 436 L HN 0.662 nan 8.230 nan 0.000 0.433 437 T N 3.534 118.071 114.554 -0.030 0.000 3.005 437 T HA 0.134 4.484 4.350 0.000 0.000 0.323 437 T C 0.156 174.827 174.700 -0.050 0.000 1.131 437 T CA -0.288 61.797 62.100 -0.026 0.000 0.977 437 T CB -0.437 68.413 68.868 -0.028 0.000 1.055 437 T HN 0.268 nan 8.240 nan 0.000 0.562 438 H N 4.349 123.352 119.070 -0.112 0.000 3.034 438 H HA 0.152 4.708 4.556 0.000 0.000 0.324 438 H C 0.005 175.170 175.328 -0.272 0.000 1.015 438 H CA 0.439 56.383 56.048 -0.173 0.000 1.429 438 H CB 0.491 30.172 29.762 -0.135 0.000 1.429 438 H HN 0.265 nan 8.280 nan 0.000 0.585 439 K N 2.643 122.817 120.400 -0.377 0.000 2.340 439 K HA 0.354 4.674 4.320 0.000 0.000 0.244 439 K C -0.436 175.771 176.600 -0.654 0.000 0.973 439 K CA -0.804 55.124 56.287 -0.598 0.000 0.828 439 K CB 2.133 33.969 32.500 -1.107 0.000 1.226 439 K HN 0.664 nan 8.250 nan 0.000 0.437 440 T N 0.381 114.626 114.554 -0.515 0.000 3.032 440 T HA 0.289 4.639 4.350 0.000 0.000 0.312 440 T C -1.694 172.943 174.700 -0.104 0.000 1.078 440 T CA -0.619 61.324 62.100 -0.262 0.000 1.028 440 T CB 0.314 69.122 68.868 -0.100 0.000 1.091 440 T HN 0.453 nan 8.240 nan 0.000 0.457 441 W N 5.204 126.440 121.300 -0.105 0.000 2.308 441 W HA 0.303 4.963 4.660 0.000 0.000 0.324 441 W C 1.232 177.772 176.519 0.035 0.000 1.387 441 W CA -0.380 57.002 57.345 0.062 0.000 1.250 441 W CB 0.649 30.210 29.460 0.170 0.000 1.257 441 W HN 0.904 nan 8.180 nan 0.000 0.554 442 E N 3.586 123.544 120.200 -0.404 0.000 2.055 442 E HA -0.201 4.150 4.350 0.000 0.000 0.209 442 E C 2.132 178.265 176.600 -0.779 0.000 1.036 442 E CA 2.457 58.553 56.400 -0.507 0.000 0.849 442 E CB -0.850 28.644 29.700 -0.344 0.000 0.767 442 E HN 0.640 nan 8.360 nan 0.000 0.461 443 G N -0.051 107.813 108.800 -1.560 0.000 3.094 443 G HA2 -0.050 3.910 3.960 0.000 0.000 0.208 443 G HA3 -0.050 3.910 3.960 0.000 0.000 0.208 443 G C 0.242 174.545 174.900 -0.995 0.000 1.189 443 G CA 0.394 44.697 45.100 -1.327 0.000 0.856 443 G HN 0.193 nan 8.290 nan 0.000 0.510 444 S N -0.219 115.121 115.700 -0.599 0.000 2.488 444 S HA 0.442 4.912 4.470 0.000 0.000 0.278 444 S C 1.510 176.051 174.600 -0.098 0.000 1.259 444 S CA 0.819 58.999 58.200 -0.033 0.000 1.061 444 S CB 0.298 63.576 63.200 0.130 0.000 0.910 444 S HN 1.215 nan 8.310 nan 0.000 0.491 445 G N 4.493 113.263 108.800 -0.051 0.000 2.234 445 G HA2 -0.205 3.755 3.960 0.000 0.000 0.235 445 G HA3 -0.205 3.755 3.960 0.000 0.000 0.235 445 G C -0.075 174.700 174.900 -0.208 0.000 0.997 445 G CA -0.103 44.898 45.100 -0.166 0.000 0.623 445 G HN 0.668 nan 8.290 nan 0.000 0.514 446 K N 1.386 121.683 120.400 -0.173 0.000 2.382 446 K HA 0.363 4.683 4.320 0.000 0.000 0.275 446 K C -0.497 176.042 176.600 -0.102 0.000 1.009 446 K CA -0.360 55.831 56.287 -0.159 0.000 0.970 446 K CB 0.520 32.909 32.500 -0.185 0.000 0.934 446 K HN 0.160 nan 8.250 nan 0.000 0.479 447 D N 2.503 122.865 120.400 -0.064 0.000 2.424 447 D HA 0.083 4.723 4.640 0.000 0.000 0.244 447 D C -0.292 176.012 176.300 0.006 0.000 1.134 447 D CA 0.569 54.605 54.000 0.060 0.000 0.881 447 D CB 0.610 41.493 40.800 0.138 0.000 1.191 447 D HN 0.113 nan 8.370 nan 0.000 0.445 448 K N 1.176 121.613 120.400 0.062 0.000 2.468 448 K HA 0.453 4.774 4.320 0.000 0.000 0.252 448 K C -0.771 175.873 176.600 0.073 0.000 0.932 448 K CA -0.760 55.508 56.287 -0.032 0.000 0.794 448 K CB 1.961 34.401 32.500 -0.100 0.000 1.241 448 K HN 0.430 nan 8.250 nan 0.000 0.428 449 T N -1.333 113.178 114.554 -0.071 0.000 2.855 449 T HA 0.612 4.962 4.350 0.000 0.000 0.281 449 T C 0.259 174.740 174.700 -0.365 0.000 1.007 449 T CA -0.948 61.049 62.100 -0.172 0.000 1.009 449 T CB 1.785 70.605 68.868 -0.080 0.000 0.983 449 T HN 0.558 nan 8.240 nan 0.000 0.455 450 A N 2.515 124.958 122.820 -0.628 0.000 2.531 450 A HA 0.209 4.529 4.320 0.000 0.000 0.236 450 A C 0.418 177.889 177.584 -0.189 0.000 1.062 450 A CA -0.241 51.484 52.037 -0.520 0.000 0.760 450 A CB -0.293 18.479 19.000 -0.382 0.000 0.995 450 A HN 1.009 nan 8.150 nan 0.000 0.501 451 H N 1.668 120.608 119.070 -0.217 0.000 2.502 451 H HA 0.481 5.038 4.556 0.000 0.000 0.327 451 H C -1.567 173.689 175.328 -0.119 0.000 1.099 451 H CA 0.056 55.926 56.048 -0.297 0.000 1.323 451 H CB 0.803 30.346 29.762 -0.366 0.000 1.450 451 H HN 0.689 nan 8.280 nan 0.000 0.502 452 Y N 3.486 123.321 120.300 -0.775 0.000 2.570 452 Y HA 0.427 4.977 4.550 0.000 0.000 0.345 452 Y C -1.284 174.325 175.900 -0.485 0.000 1.014 452 Y CA -0.225 57.635 58.100 -0.399 0.000 1.063 452 Y CB 1.715 40.131 38.460 -0.073 0.000 1.272 452 Y HN 0.803 nan 8.280 nan 0.000 0.477 453 S N 2.360 117.423 115.700 -1.063 0.000 2.578 453 S HA 0.690 5.160 4.470 0.000 0.000 0.272 453 S C -1.206 172.904 174.600 -0.816 0.000 1.145 453 S CA -0.459 57.250 58.200 -0.819 0.000 0.835 453 S CB 1.710 64.727 63.200 -0.305 0.000 1.104 453 S HN 0.984 nan 8.310 nan 0.000 0.458 454 T N -0.234 114.005 114.554 -0.525 0.000 2.693 454 T HA 0.651 5.001 4.350 0.000 0.000 0.304 454 T C -2.133 172.434 174.700 -0.221 0.000 1.471 454 T CA -0.396 61.530 62.100 -0.290 0.000 0.993 454 T CB 1.575 70.367 68.868 -0.127 0.000 1.554 454 T HN 1.206 nan 8.240 nan 0.000 0.496 455 V N 2.834 122.670 119.914 -0.129 0.000 2.488 455 V HA 0.518 4.638 4.120 0.000 0.000 0.293 455 V C -0.574 175.451 176.094 -0.115 0.000 1.027 455 V CA -0.678 61.541 62.300 -0.136 0.000 0.862 455 V CB 1.405 33.177 31.823 -0.086 0.000 1.008 455 V HN 0.688 nan 8.190 nan 0.000 0.428 456 I N 7.003 127.448 120.570 -0.208 0.000 2.307 456 I HA 0.376 4.547 4.170 0.000 0.000 0.289 456 I C -2.463 173.523 176.117 -0.219 0.000 1.021 456 I CA -1.957 59.229 61.300 -0.190 0.000 1.224 456 I CB 1.618 39.412 38.000 -0.344 0.000 1.376 456 I HN 0.353 nan 8.210 nan 0.000 0.470 457 P HA 0.285 nan 4.420 nan 0.000 0.276 457 P C -0.827 176.270 177.300 -0.339 0.000 1.230 457 P CA -0.079 62.916 63.100 -0.174 0.000 0.776 457 P CB 0.771 32.429 31.700 -0.069 0.000 0.888 458 L N 5.430 126.415 121.223 -0.397 0.000 2.356 458 L HA 0.473 4.813 4.340 0.000 0.000 0.277 458 L C -2.203 174.473 176.870 -0.322 0.000 0.996 458 L CA -2.416 52.067 54.840 -0.595 0.000 0.822 458 L CB 2.447 44.066 42.059 -0.734 0.000 1.256 458 L HN 0.208 nan 8.230 nan 0.000 0.413 459 P HA 0.223 nan 4.420 nan 0.000 0.274 459 P C -2.435 174.779 177.300 -0.143 0.000 1.237 459 P CA -1.609 61.415 63.100 -0.125 0.000 0.793 459 P CB 0.419 32.080 31.700 -0.065 0.000 0.977 460 P HA -0.108 nan 4.420 nan 0.000 0.222 460 P C 0.714 177.975 177.300 -0.065 0.000 1.147 460 P CA 1.372 64.484 63.100 0.020 0.000 0.790 460 P CB -0.306 31.499 31.700 0.175 0.000 0.780 461 N N -0.638 117.882 118.700 -0.299 0.000 3.052 461 N HA 0.057 4.797 4.740 0.000 0.000 0.302 461 N C -0.705 174.511 175.510 -0.490 0.000 1.332 461 N CA 0.044 52.819 53.050 -0.459 0.000 1.129 461 N CB -0.263 37.468 38.487 -1.260 0.000 1.436 461 N HN -0.098 nan 8.380 nan 0.000 0.536 462 S N 0.520 115.925 115.700 -0.492 0.000 2.651 462 S HA 0.593 5.063 4.470 0.000 0.000 0.291 462 S C -0.310 173.966 174.600 -0.541 0.000 1.141 462 S CA -0.763 57.181 58.200 -0.426 0.000 1.027 462 S CB 2.252 65.228 63.200 -0.373 0.000 1.043 462 S HN 0.578 nan 8.310 nan 0.000 0.530 463 K N 0.454 120.638 120.400 -0.361 0.000 2.610 463 K HA 0.305 4.625 4.320 0.000 0.000 0.278 463 K C -0.670 175.838 176.600 -0.154 0.000 0.964 463 K CA -0.358 55.723 56.287 -0.343 0.000 0.859 463 K CB 0.606 32.729 32.500 -0.628 0.000 1.434 463 K HN 0.724 nan 8.250 nan 0.000 0.410 464 N N 1.533 120.177 118.700 -0.094 0.000 2.961 464 N HA -0.295 4.445 4.740 0.000 0.000 0.223 464 N C 0.872 176.385 175.510 0.005 0.000 0.866 464 N CA 1.152 54.180 53.050 -0.036 0.000 1.030 464 N CB -1.264 37.193 38.487 -0.049 0.000 1.037 464 N HN 0.669 nan 8.380 nan 0.000 0.608 465 I N -0.247 120.337 120.570 0.023 0.000 4.838 465 I HA -0.541 3.629 4.170 0.000 0.000 0.045 465 I C 0.783 176.966 176.117 0.110 0.000 0.634 465 I CA 2.819 64.169 61.300 0.083 0.000 0.405 465 I CB -0.383 37.636 38.000 0.032 0.000 0.432 465 I HN 0.500 nan 8.210 nan 0.000 0.155 466 K N 0.138 120.587 120.400 0.081 0.000 6.900 466 K HA -0.103 4.217 4.320 0.000 0.000 0.714 466 K C -1.412 175.251 176.600 0.104 0.000 2.527 466 K CA 0.659 57.000 56.287 0.089 0.000 1.868 466 K CB -0.640 31.915 32.500 0.093 0.000 2.325 466 K HN 0.428 nan 8.250 nan 0.000 0.231 467 I N 4.840 125.465 120.570 0.092 0.000 2.534 467 I HA 0.245 4.415 4.170 0.000 0.000 0.286 467 I C -0.231 175.956 176.117 0.117 0.000 1.094 467 I CA -1.080 60.281 61.300 0.102 0.000 1.055 467 I CB 1.920 39.957 38.000 0.061 0.000 1.225 467 I HN 0.183 nan 8.210 nan 0.000 0.435 468 V N 3.549 123.547 119.914 0.141 0.000 2.547 468 V HA 0.858 4.978 4.120 0.000 0.000 0.299 468 V C 0.196 176.387 176.094 0.163 0.000 1.040 468 V CA -0.683 61.689 62.300 0.119 0.000 0.913 468 V CB 1.673 33.532 31.823 0.059 0.000 0.992 468 V HN 0.784 nan 8.190 nan 0.000 0.449 469 A N 3.929 126.808 122.820 0.099 0.000 2.332 469 A HA 0.774 5.094 4.320 0.000 0.000 0.300 469 A C -0.288 177.254 177.584 -0.070 0.000 1.153 469 A CA -0.722 51.297 52.037 -0.029 0.000 0.764 469 A CB 0.889 19.905 19.000 0.027 0.000 1.174 469 A HN 0.837 nan 8.150 nan 0.000 0.467 470 R N 1.386 121.805 120.500 -0.136 0.000 2.346 470 R HA 0.389 4.730 4.340 0.000 0.000 0.311 470 R C -0.353 175.968 176.300 0.034 0.000 0.983 470 R CA -0.354 55.719 56.100 -0.045 0.000 0.880 470 R CB 1.553 31.730 30.300 -0.205 0.000 1.100 470 R HN 0.832 nan 8.270 nan 0.000 0.453 471 E N 4.178 124.394 120.200 0.025 0.000 2.092 471 E HA 0.075 4.425 4.350 0.000 0.000 0.271 471 E C -0.720 175.815 176.600 -0.107 0.000 0.919 471 E CA -0.599 55.698 56.400 -0.173 0.000 0.760 471 E CB 1.184 30.506 29.700 -0.630 0.000 1.106 471 E HN 0.592 nan 8.360 nan 0.000 0.408 472 C N 3.759 122.801 119.300 -0.429 0.000 2.679 472 C HA 0.145 4.605 4.460 0.000 0.000 0.417 472 C C 1.195 175.956 174.990 -0.382 0.000 1.302 472 C CA 0.567 59.031 59.018 -0.924 0.000 1.973 472 C CB 0.130 26.622 27.740 -2.079 0.000 2.715 472 C HN 0.900 nan 8.230 nan 0.000 0.628 473 T N 2.524 116.949 114.554 -0.216 0.000 3.399 473 T HA 0.486 4.836 4.350 0.000 0.000 0.305 473 T C 0.257 174.969 174.700 0.018 0.000 0.983 473 T CA 0.599 62.663 62.100 -0.060 0.000 0.967 473 T CB -0.662 68.216 68.868 0.017 0.000 1.186 473 T HN 1.181 nan 8.240 nan 0.000 0.504 474 G N 0.749 109.494 108.800 -0.092 0.000 2.635 474 G HA2 0.505 4.465 3.960 0.000 0.000 0.194 474 G HA3 0.505 4.465 3.960 0.000 0.000 0.194 474 G C -1.757 173.022 174.900 -0.201 0.000 1.198 474 G CA -0.678 44.363 45.100 -0.100 0.000 0.972 474 G HN 0.302 nan 8.290 nan 0.000 0.520 475 L N 0.280 121.355 121.223 -0.247 0.000 2.352 475 L HA 0.654 4.994 4.340 0.000 0.000 0.269 475 L C 1.421 178.161 176.870 -0.218 0.000 1.034 475 L CA -0.094 54.621 54.840 -0.207 0.000 0.806 475 L CB 1.161 43.127 42.059 -0.154 0.000 1.244 475 L HN 1.427 nan 8.230 nan 0.000 0.447 476 A N 1.593 124.331 122.820 -0.137 0.000 5.395 476 A HA -0.285 4.035 4.320 0.000 0.000 0.324 476 A C -0.067 177.464 177.584 -0.088 0.000 1.813 476 A CA 2.041 54.062 52.037 -0.027 0.000 0.714 476 A CB -1.404 17.597 19.000 0.001 0.000 1.374 476 A HN 0.886 nan 8.150 nan 0.000 0.390 477 W N 1.278 122.557 121.300 -0.037 0.000 2.390 477 W HA 0.521 5.181 4.660 0.000 0.000 0.397 477 W C 1.283 177.795 176.519 -0.013 0.000 0.839 477 W CA 0.232 57.609 57.345 0.054 0.000 2.576 477 W CB 0.155 29.686 29.460 0.117 0.000 1.346 477 W HN 0.776 nan 8.180 nan 0.000 0.708 478 E N -0.047 120.031 120.200 -0.204 0.000 2.132 478 E HA -0.237 4.113 4.350 0.000 0.000 0.218 478 E C 0.184 176.338 176.600 -0.743 0.000 1.058 478 E CA 1.755 57.721 56.400 -0.722 0.000 0.882 478 E CB 0.020 28.984 29.700 -1.227 0.000 0.774 478 E HN 0.045 nan 8.360 nan 0.000 0.467 479 W N -1.411 119.898 121.300 0.015 0.000 3.118 479 W HA 0.346 5.006 4.660 0.000 0.000 0.328 479 W C -0.949 175.552 176.519 -0.030 0.000 1.239 479 W CA -0.834 56.421 57.345 -0.151 0.000 1.176 479 W CB 0.188 29.550 29.460 -0.164 0.000 1.433 479 W HN 0.120 nan 8.180 nan 0.000 0.562 480 W N 0.891 122.347 121.300 0.260 0.000 3.066 480 W HA 0.705 5.365 4.660 0.000 0.000 0.330 480 W C -1.462 175.119 176.519 0.103 0.000 1.253 480 W CA -1.127 56.306 57.345 0.147 0.000 1.187 480 W CB 1.720 31.408 29.460 0.380 0.000 1.434 480 W HN 0.438 nan 8.180 nan 0.000 0.572 481 R N 0.653 121.404 120.500 0.419 0.000 2.740 481 R HA 0.586 4.926 4.340 0.000 0.000 0.282 481 R C -0.878 175.614 176.300 0.320 0.000 0.969 481 R CA -0.376 55.876 56.100 0.254 0.000 0.918 481 R CB 2.194 32.529 30.300 0.059 0.000 1.175 481 R HN 0.458 nan 8.270 nan 0.000 0.464 482 T N 4.951 119.670 114.554 0.276 0.000 2.806 482 T HA 0.266 4.617 4.350 0.000 0.000 0.290 482 T C 1.119 175.877 174.700 0.097 0.000 0.966 482 T CA -0.440 61.775 62.100 0.191 0.000 1.060 482 T CB 0.717 69.708 68.868 0.204 0.000 0.927 482 T HN 0.662 nan 8.240 nan 0.000 0.485 483 I N -0.179 120.428 120.570 0.061 0.000 4.312 483 I HA 0.474 4.644 4.170 0.000 0.000 0.324 483 I C -0.384 175.773 176.117 0.067 0.000 1.298 483 I CA -0.066 61.263 61.300 0.049 0.000 1.231 483 I CB 0.609 38.620 38.000 0.019 0.000 1.152 483 I HN 0.300 nan 8.210 nan 0.000 0.421 484 I N 2.575 123.190 120.570 0.076 0.000 2.512 484 I HA 0.434 4.604 4.170 0.000 0.000 0.287 484 I C -1.427 174.742 176.117 0.087 0.000 1.069 484 I CA -0.327 61.027 61.300 0.091 0.000 1.056 484 I CB 1.459 39.538 38.000 0.132 0.000 1.229 484 I HN 0.155 nan 8.210 nan 0.000 0.429 485 N N 5.854 124.600 118.700 0.078 0.000 2.621 485 N HA 0.351 5.091 4.740 0.000 0.000 0.271 485 N C -1.561 173.990 175.510 0.068 0.000 1.181 485 N CA -0.158 52.937 53.050 0.075 0.000 0.805 485 N CB 1.518 40.049 38.487 0.074 0.000 1.351 485 N HN 0.397 nan 8.380 nan 0.000 0.539 486 E N 1.691 121.933 120.200 0.070 0.000 2.304 486 E HA 0.254 4.604 4.350 0.000 0.000 0.277 486 E C -0.708 175.931 176.600 0.065 0.000 0.898 486 E CA -0.648 55.791 56.400 0.065 0.000 0.764 486 E CB 2.154 31.894 29.700 0.067 0.000 1.216 486 E HN 0.641 nan 8.360 nan 0.000 0.419 487 Q N 0.982 120.817 119.800 0.058 0.000 2.333 487 Q HA 0.430 4.770 4.340 0.000 0.000 0.266 487 Q C -0.101 175.928 176.000 0.048 0.000 1.053 487 Q CA -0.811 55.025 55.803 0.055 0.000 0.890 487 Q CB 0.647 29.417 28.738 0.052 0.000 1.337 487 Q HN 0.383 nan 8.270 nan 0.000 0.474 488 N N -0.840 117.884 118.700 0.039 0.000 2.671 488 N HA -0.117 4.624 4.740 0.000 0.000 0.261 488 N C -1.133 174.401 175.510 0.041 0.000 1.053 488 N CA 0.531 53.599 53.050 0.030 0.000 0.732 488 N CB -1.531 36.972 38.487 0.028 0.000 0.887 488 N HN 0.437 nan 8.380 nan 0.000 0.546 489 V N 1.713 121.660 119.914 0.055 0.000 2.432 489 V HA 0.233 4.353 4.120 0.000 0.000 0.275 489 V C -1.572 174.572 176.094 0.084 0.000 1.043 489 V CA -1.313 61.049 62.300 0.103 0.000 0.925 489 V CB 1.281 33.171 31.823 0.113 0.000 0.985 489 V HN 0.138 nan 8.190 nan 0.000 0.466 490 P HA -0.095 nan 4.420 nan 0.000 0.257 490 P C -0.217 177.088 177.300 0.009 0.000 1.153 490 P CA 0.297 63.343 63.100 -0.090 0.000 0.762 490 P CB 0.245 31.652 31.700 -0.487 0.000 0.743 491 L N 4.825 126.046 121.223 -0.004 0.000 2.477 491 L HA 0.240 4.580 4.340 0.000 0.000 0.272 491 L C 0.313 177.193 176.870 0.016 0.000 1.157 491 L CA 1.183 56.025 54.840 0.003 0.000 0.889 491 L CB -0.169 41.896 42.059 0.010 0.000 1.158 491 L HN 0.532 nan 8.230 nan 0.000 0.473 492 T N 2.240 116.816 114.554 0.037 0.000 2.942 492 T HA 0.230 4.580 4.350 0.000 0.000 0.327 492 T C 0.826 175.540 174.700 0.023 0.000 1.360 492 T CA -0.795 61.332 62.100 0.045 0.000 1.055 492 T CB 1.044 69.971 68.868 0.099 0.000 1.261 492 T HN 0.610 nan 8.240 nan 0.000 0.485 493 N N 1.567 120.270 118.700 0.005 0.000 2.096 493 N HA -0.098 4.642 4.740 0.000 0.000 0.195 493 N C 0.180 175.669 175.510 -0.035 0.000 1.017 493 N CA 1.502 54.542 53.050 -0.016 0.000 0.870 493 N CB -0.094 38.385 38.487 -0.014 0.000 1.024 493 N HN 0.755 nan 8.380 nan 0.000 0.434 494 E N -0.040 120.145 120.200 -0.024 0.000 2.224 494 E HA 0.453 4.803 4.350 0.000 0.000 0.265 494 E C -0.693 175.864 176.600 -0.071 0.000 0.878 494 E CA -0.356 56.010 56.400 -0.056 0.000 0.759 494 E CB 2.100 31.769 29.700 -0.050 0.000 1.164 494 E HN 0.052 nan 8.360 nan 0.000 0.414 495 I N 3.017 123.505 120.570 -0.137 0.000 2.355 495 I HA 0.249 4.419 4.170 0.000 0.000 0.288 495 I C -0.261 175.716 176.117 -0.232 0.000 0.999 495 I CA -0.513 60.643 61.300 -0.239 0.000 1.163 495 I CB 1.010 38.871 38.000 -0.232 0.000 1.316 495 I HN 0.184 nan 8.210 nan 0.000 0.454 496 K N 6.480 126.739 120.400 -0.234 0.000 2.414 496 K HA 0.448 4.768 4.320 0.000 0.000 0.251 496 K C -0.813 175.692 176.600 -0.159 0.000 1.037 496 K CA -0.585 55.599 56.287 -0.173 0.000 0.980 496 K CB 1.578 34.008 32.500 -0.118 0.000 1.280 496 K HN 0.376 nan 8.250 nan 0.000 0.451 497 V N 0.789 120.601 119.914 -0.170 0.000 2.649 497 V HA 0.399 4.520 4.120 0.000 0.000 0.292 497 V C 0.293 176.357 176.094 -0.049 0.000 1.055 497 V CA -0.693 61.539 62.300 -0.114 0.000 1.023 497 V CB 1.298 33.019 31.823 -0.170 0.000 0.992 497 V HN 0.738 nan 8.190 nan 0.000 0.480 498 S N 5.308 121.035 115.700 0.046 0.000 2.614 498 S HA 0.504 4.974 4.470 0.000 0.000 0.259 498 S C -0.913 173.789 174.600 0.169 0.000 1.118 498 S CA -0.811 57.460 58.200 0.118 0.000 1.065 498 S CB 0.872 64.096 63.200 0.040 0.000 1.121 498 S HN 1.070 nan 8.310 nan 0.000 0.458 499 I N 2.342 123.088 120.570 0.293 0.000 2.577 499 I HA 1.012 5.182 4.170 0.000 0.000 0.305 499 I C 0.326 176.620 176.117 0.296 0.000 0.986 499 I CA -0.416 61.045 61.300 0.268 0.000 1.189 499 I CB 1.466 39.620 38.000 0.256 0.000 1.355 499 I HN 0.774 nan 8.210 nan 0.000 0.476 500 G N 2.382 111.341 108.800 0.265 0.000 2.677 500 G HA2 0.609 4.569 3.960 0.000 0.000 0.283 500 G HA3 0.609 4.569 3.960 0.000 0.000 0.283 500 G C -0.121 174.920 174.900 0.234 0.000 1.221 500 G CA -0.276 44.965 45.100 0.234 0.000 0.851 500 G HN 1.422 nan 8.290 nan 0.000 0.504 501 G N -1.283 107.623 108.800 0.177 0.000 2.598 501 G HA2 0.049 4.009 3.960 0.000 0.000 0.269 501 G HA3 0.049 4.009 3.960 0.000 0.000 0.269 501 G C 0.361 175.398 174.900 0.228 0.000 1.289 501 G CA 0.491 45.705 45.100 0.190 0.000 0.926 501 G HN 1.457 nan 8.290 nan 0.000 0.567 502 T N 0.872 115.586 114.554 0.266 0.000 2.899 502 T HA 0.442 4.793 4.350 0.000 0.000 0.295 502 T C 2.165 177.103 174.700 0.397 0.000 1.033 502 T CA 0.756 63.022 62.100 0.275 0.000 1.084 502 T CB 0.836 69.848 68.868 0.240 0.000 0.979 502 T HN 0.961 nan 8.240 nan 0.000 0.532 503 T N 2.613 117.398 114.554 0.384 0.000 2.592 503 T HA -0.215 4.136 4.350 0.000 0.000 0.267 503 T C 1.975 176.685 174.700 0.017 0.000 1.060 503 T CA 1.389 63.622 62.100 0.222 0.000 1.167 503 T CB -0.522 68.426 68.868 0.132 0.000 0.863 503 T HN 0.532 nan 8.240 nan 0.000 0.431 504 L N -0.913 120.291 121.223 -0.031 0.000 2.141 504 L HA 0.055 4.396 4.340 0.000 0.000 0.209 504 L C 0.295 177.008 176.870 -0.263 0.000 1.094 504 L CA 1.424 56.133 54.840 -0.217 0.000 0.763 504 L CB -0.012 41.828 42.059 -0.365 0.000 0.908 504 L HN 0.356 nan 8.230 nan 0.000 0.437 505 Y N 0.600 120.937 120.300 0.063 0.000 2.662 505 Y HA 0.391 4.941 4.550 0.000 0.000 0.358 505 Y C -2.241 173.717 175.900 0.097 0.000 1.041 505 Y CA -2.566 55.571 58.100 0.061 0.000 1.184 505 Y CB 0.561 39.054 38.460 0.056 0.000 1.114 505 Y HN 0.155 nan 8.280 nan 0.000 0.650 506 P HA 0.175 nan 4.420 nan 0.000 0.275 506 P C -0.285 177.132 177.300 0.194 0.000 1.266 506 P CA -0.214 63.033 63.100 0.246 0.000 0.793 506 P CB 0.832 32.600 31.700 0.112 0.000 1.074 507 T N -2.926 111.743 114.554 0.193 0.000 2.879 507 T HA 0.805 5.155 4.350 0.000 0.000 0.290 507 T C -1.046 173.729 174.700 0.125 0.000 0.993 507 T CA -0.828 61.346 62.100 0.124 0.000 0.975 507 T CB 1.191 70.111 68.868 0.088 0.000 0.981 507 T HN 0.506 nan 8.240 nan 0.000 0.439 508 A N 2.697 125.573 122.820 0.093 0.000 2.459 508 A HA 0.925 5.245 4.320 0.000 0.000 0.296 508 A C -0.192 177.433 177.584 0.067 0.000 1.039 508 A CA -0.786 51.310 52.037 0.098 0.000 0.698 508 A CB 1.530 20.593 19.000 0.105 0.000 1.261 508 A HN 1.729 nan 8.150 nan 0.000 0.405 509 T N -0.331 114.257 114.554 0.056 0.000 3.291 509 T HA 0.580 4.931 4.350 0.000 0.000 0.344 509 T C -1.014 173.686 174.700 -0.001 0.000 1.293 509 T CA -0.381 61.734 62.100 0.026 0.000 1.108 509 T CB 0.289 69.163 68.868 0.010 0.000 1.231 509 T HN 0.503 nan 8.240 nan 0.000 0.474 510 I N 2.556 123.113 120.570 -0.021 0.000 2.365 510 I HA 0.524 4.695 4.170 0.000 0.000 0.291 510 I C 0.476 176.520 176.117 -0.121 0.000 1.004 510 I CA -0.047 61.192 61.300 -0.100 0.000 1.311 510 I CB 1.760 39.676 38.000 -0.140 0.000 1.401 510 I HN 0.688 nan 8.210 nan 0.000 0.491 511 S N 4.366 119.965 115.700 -0.169 0.000 2.498 511 S HA 0.474 4.944 4.470 0.000 0.000 0.317 511 S C -0.457 174.029 174.600 -0.190 0.000 1.090 511 S CA -0.595 57.532 58.200 -0.121 0.000 1.089 511 S CB 0.404 63.563 63.200 -0.068 0.000 0.997 511 S HN 0.500 nan 8.310 nan 0.000 0.470 512 H N 0.000 119.051 119.070 -0.032 0.000 2.539 512 H HA 0.000 4.556 4.556 0.000 0.000 0.296 512 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 512 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 512 H HN 0.000 nan 8.280 nan 0.000 0.496