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 3bgi_1_B DATA FIRST_RESID 10 DATA SEQUENCE DAEVQKNQVL TLEDWKEKWV TRHISFHQEQ GHQLLKKHLD TFLKGQSGLR DATA SEQUENCE VFFPLCGKAI EMKWFADRGH TVVGVEISEI GIREFFAEQN LSYTEEPLAE DATA SEQUENCE IAGAKVFKSS SGSISLYCCS IFDLPRANIG KFDRIWDRGA LVAINPGDHD DATA SEQUENCE RYADIILSLL RKEFQYLVAV LSYDPTKHAG PPFYVPSAEL KRLFGTKCSM DATA SEQUENCE QCLEEVDALE ERHKAWGLDY LFEKLYLLTE K 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.416 176.300 0.193 0.000 2.045 10 D CA 0.000 54.066 54.000 0.110 0.000 0.868 10 D CB 0.000 40.832 40.800 0.054 0.000 0.688 11 A N 3.274 126.203 122.820 0.182 0.000 2.070 11 A HA -0.125 4.188 4.320 -0.011 0.000 0.220 11 A C 1.468 179.084 177.584 0.053 0.000 1.159 11 A CA 1.402 53.507 52.037 0.113 0.000 0.656 11 A CB -0.078 18.937 19.000 0.025 0.000 0.800 11 A HN 0.638 nan 8.150 nan 0.000 0.453 12 E N -0.797 119.429 120.200 0.043 0.000 2.452 12 E HA 0.066 4.410 4.350 -0.011 0.000 0.197 12 E C 1.630 178.237 176.600 0.011 0.000 1.022 12 E CA 0.241 56.645 56.400 0.007 0.000 0.890 12 E CB 0.142 29.842 29.700 -0.001 0.000 0.918 12 E HN 0.379 nan 8.360 nan 0.000 0.496 13 V N 1.662 121.598 119.914 0.037 0.000 2.231 13 V HA -0.326 3.788 4.120 -0.011 0.000 0.250 13 V C 1.886 177.997 176.094 0.028 0.000 1.058 13 V CA 1.977 64.295 62.300 0.031 0.000 1.022 13 V CB -0.372 31.472 31.823 0.035 0.000 0.640 13 V HN 0.306 nan 8.190 nan 0.000 0.445 14 Q N -0.319 119.511 119.800 0.049 0.000 2.322 14 Q HA -0.016 4.317 4.340 -0.011 0.000 0.203 14 Q C 2.023 178.003 176.000 -0.033 0.000 0.923 14 Q CA 0.085 55.926 55.803 0.062 0.000 0.949 14 Q CB -0.015 28.838 28.738 0.191 0.000 1.039 14 Q HN 0.778 nan 8.270 nan 0.000 0.496 15 K N -0.174 120.187 120.400 -0.065 0.000 2.211 15 K HA -0.167 4.147 4.320 -0.011 0.000 0.204 15 K C 0.657 177.176 176.600 -0.135 0.000 1.047 15 K CA 1.755 57.964 56.287 -0.130 0.000 0.935 15 K CB -0.090 32.351 32.500 -0.098 0.000 0.728 15 K HN 0.176 nan 8.250 nan 0.000 0.452 16 N N 0.464 119.116 118.700 -0.081 0.000 2.236 16 N HA 0.024 4.757 4.740 -0.011 0.000 0.196 16 N C -0.547 174.935 175.510 -0.048 0.000 1.114 16 N CA -0.305 52.704 53.050 -0.067 0.000 0.859 16 N CB 0.509 38.971 38.487 -0.041 0.000 0.982 16 N HN 0.238 nan 8.380 nan 0.000 0.493 17 Q N 0.985 120.765 119.800 -0.033 0.000 2.332 17 Q HA 0.348 4.681 4.340 -0.011 0.000 0.263 17 Q C -0.848 175.164 176.000 0.020 0.000 0.979 17 Q CA 0.179 56.012 55.803 0.049 0.000 0.885 17 Q CB 1.737 30.606 28.738 0.218 0.000 1.218 17 Q HN -0.035 nan 8.270 nan 0.000 0.405 18 V N 3.854 123.809 119.914 0.069 0.000 2.668 18 V HA 0.281 4.394 4.120 -0.011 0.000 0.304 18 V C -1.152 174.994 176.094 0.088 0.000 1.071 18 V CA -0.720 61.620 62.300 0.066 0.000 0.894 18 V CB 1.800 33.633 31.823 0.018 0.000 1.008 18 V HN 0.549 nan 8.190 nan 0.000 0.425 19 L N 4.686 125.990 121.223 0.135 0.000 2.295 19 L HA 0.676 5.010 4.340 -0.011 0.000 0.285 19 L C 0.831 177.772 176.870 0.117 0.000 1.035 19 L CA 0.386 55.221 54.840 -0.008 0.000 0.806 19 L CB 2.057 43.941 42.059 -0.291 0.000 1.214 19 L HN 0.904 nan 8.230 nan 0.000 0.426 20 T N -0.081 114.521 114.554 0.081 0.000 2.824 20 T HA 0.350 4.693 4.350 -0.011 0.000 0.277 20 T C 1.436 176.313 174.700 0.296 0.000 0.975 20 T CA -0.637 61.567 62.100 0.173 0.000 0.966 20 T CB 0.527 69.460 68.868 0.109 0.000 1.054 20 T HN 0.434 nan 8.240 nan 0.000 0.533 21 L N 0.253 121.661 121.223 0.309 0.000 2.083 21 L HA -0.076 4.257 4.340 -0.011 0.000 0.209 21 L C 2.894 179.941 176.870 0.295 0.000 1.083 21 L CA 1.362 56.410 54.840 0.346 0.000 0.752 21 L CB -0.543 41.666 42.059 0.250 0.000 0.899 21 L HN 0.700 nan 8.230 nan 0.000 0.433 22 E N -0.156 120.163 120.200 0.197 0.000 2.152 22 E HA -0.154 4.189 4.350 -0.011 0.000 0.192 22 E C 1.719 178.399 176.600 0.134 0.000 0.983 22 E CA 0.785 57.276 56.400 0.152 0.000 0.818 22 E CB -0.230 29.532 29.700 0.103 0.000 0.758 22 E HN 0.463 nan 8.360 nan 0.000 0.467 23 D N 0.122 120.575 120.400 0.088 0.000 2.097 23 D HA -0.158 4.475 4.640 -0.011 0.000 0.195 23 D C 1.856 178.162 176.300 0.010 0.000 0.989 23 D CA 0.806 54.793 54.000 -0.022 0.000 0.827 23 D CB -0.472 40.236 40.800 -0.152 0.000 0.966 23 D HN 0.276 nan 8.370 nan 0.000 0.456 24 W N 1.458 122.847 121.300 0.149 0.000 2.355 24 W HA -0.104 4.549 4.660 -0.013 0.000 0.309 24 W C 2.583 179.288 176.519 0.310 0.000 1.206 24 W CA 0.695 58.169 57.345 0.216 0.000 1.284 24 W CB -0.091 29.508 29.460 0.233 0.000 1.145 24 W HN -0.050 nan 8.180 nan 0.000 0.502 25 K N 0.133 120.816 120.400 0.472 0.000 2.063 25 K HA -0.247 4.066 4.320 -0.011 0.000 0.208 25 K C 1.841 178.631 176.600 0.317 0.000 1.048 25 K CA 1.795 58.300 56.287 0.362 0.000 0.928 25 K CB -0.361 32.276 32.500 0.228 0.000 0.713 25 K HN 0.189 nan 8.250 nan 0.000 0.442 26 E N 1.106 121.431 120.200 0.208 0.000 2.150 26 E HA -0.182 4.162 4.350 -0.011 0.000 0.193 26 E C 1.565 178.221 176.600 0.094 0.000 0.985 26 E CA 1.099 57.566 56.400 0.111 0.000 0.814 26 E CB 0.223 29.940 29.700 0.027 0.000 0.752 26 E HN 0.184 nan 8.360 nan 0.000 0.466 27 K N -0.388 120.084 120.400 0.119 0.000 2.057 27 K HA -0.175 4.139 4.320 -0.011 0.000 0.207 27 K C 1.775 178.437 176.600 0.103 0.000 1.049 27 K CA 1.671 57.990 56.287 0.054 0.000 0.931 27 K CB -0.194 32.310 32.500 0.006 0.000 0.714 27 K HN 0.246 nan 8.250 nan 0.000 0.440 28 W N 0.442 121.842 121.300 0.166 0.000 2.379 28 W HA -0.152 4.501 4.660 -0.011 0.000 0.307 28 W C 2.094 178.695 176.519 0.137 0.000 1.200 28 W CA 0.505 57.959 57.345 0.182 0.000 1.297 28 W CB -0.662 28.913 29.460 0.192 0.000 1.140 28 W HN -0.209 nan 8.180 nan 0.000 0.507 29 V N 0.414 120.532 119.914 0.340 0.000 2.392 29 V HA -0.301 3.812 4.120 -0.011 0.000 0.249 29 V C 2.290 178.475 176.094 0.152 0.000 1.059 29 V CA 2.468 64.895 62.300 0.213 0.000 1.051 29 V CB -1.530 30.380 31.823 0.144 0.000 0.658 29 V HN 0.411 nan 8.190 nan 0.000 0.455 30 T N -3.006 111.607 114.554 0.098 0.000 3.129 30 T HA 0.053 4.396 4.350 -0.011 0.000 0.251 30 T C 0.987 175.816 174.700 0.215 0.000 1.117 30 T CA 0.021 62.151 62.100 0.049 0.000 1.034 30 T CB -0.199 68.504 68.868 -0.275 0.000 0.968 30 T HN 0.531 nan 8.240 nan 0.000 0.526 31 R N -0.014 120.604 120.500 0.197 0.000 3.651 31 R HA -0.147 4.186 4.340 -0.011 0.000 0.292 31 R C -0.973 175.413 176.300 0.144 0.000 1.161 31 R CA 0.790 56.986 56.100 0.161 0.000 0.787 31 R CB -2.633 27.755 30.300 0.147 0.000 1.249 31 R HN 0.550 nan 8.270 nan 0.000 0.476 32 H N 0.168 119.186 119.070 -0.087 0.000 2.638 32 H HA 0.441 4.991 4.556 -0.010 0.000 0.293 32 H C 0.041 175.239 175.328 -0.217 0.000 1.316 32 H CA -0.166 55.807 56.048 -0.124 0.000 1.099 32 H CB 0.154 29.866 29.762 -0.083 0.000 1.515 32 H HN 0.302 nan 8.280 nan 0.000 0.505 33 I N -0.206 120.200 120.570 -0.273 0.000 2.569 33 I HA 0.362 4.525 4.170 -0.011 0.000 0.290 33 I C -0.733 174.854 176.117 -0.883 0.000 1.088 33 I CA -0.521 60.464 61.300 -0.526 0.000 1.047 33 I CB 1.552 39.098 38.000 -0.756 0.000 1.237 33 I HN 0.050 nan 8.210 nan 0.000 0.421 34 S N 5.600 120.870 115.700 -0.716 0.000 2.565 34 S HA 0.719 5.182 4.470 -0.011 0.000 0.290 34 S C -1.121 172.990 174.600 -0.815 0.000 1.150 34 S CA -0.349 57.423 58.200 -0.714 0.000 1.058 34 S CB 0.721 63.715 63.200 -0.344 0.000 1.032 34 S HN 0.359 nan 8.310 nan 0.000 0.510 35 F N 2.596 122.443 119.950 -0.173 0.000 2.482 35 F HA 0.408 4.927 4.527 -0.015 0.000 0.331 35 F C 0.846 176.526 175.800 -0.199 0.000 1.115 35 F CA -0.742 57.212 58.000 -0.076 0.000 0.955 35 F CB 1.299 40.284 39.000 -0.026 0.000 1.136 35 F HN 0.604 nan 8.300 nan 0.000 0.452 36 H N 2.589 121.801 119.070 0.237 0.000 2.533 36 H HA 0.120 4.671 4.556 -0.008 0.000 0.281 36 H C 0.807 176.242 175.328 0.177 0.000 1.238 36 H CA 0.072 56.223 56.048 0.172 0.000 1.024 36 H CB 0.640 30.509 29.762 0.179 0.000 1.604 36 H HN 0.693 nan 8.280 nan 0.000 0.531 37 Q N 1.294 121.230 119.800 0.226 0.000 2.187 37 Q HA -0.080 4.253 4.340 -0.011 0.000 0.199 37 Q C 0.808 176.885 176.000 0.129 0.000 0.957 37 Q CA 0.357 56.263 55.803 0.171 0.000 0.857 37 Q CB 0.272 29.081 28.738 0.117 0.000 0.929 37 Q HN 0.554 nan 8.270 nan 0.000 0.453 38 E N 2.019 122.278 120.200 0.097 0.000 2.786 38 E HA -0.237 4.106 4.350 -0.011 0.000 0.229 38 E C -0.330 176.321 176.600 0.085 0.000 1.181 38 E CA 0.832 57.270 56.400 0.064 0.000 0.945 38 E CB -0.496 29.218 29.700 0.022 0.000 1.004 38 E HN 0.485 nan 8.360 nan 0.000 0.515 39 Q N 0.836 120.685 119.800 0.081 0.000 2.308 39 Q HA -0.248 4.085 4.340 -0.011 0.000 0.229 39 Q C 0.424 176.501 176.000 0.128 0.000 0.902 39 Q CA 1.647 57.502 55.803 0.087 0.000 1.244 39 Q CB -2.354 26.416 28.738 0.055 0.000 1.810 39 Q HN 0.676 nan 8.270 nan 0.000 0.559 40 G N 0.753 109.656 108.800 0.172 0.000 2.138 40 G HA2 0.101 4.054 3.960 -0.011 0.000 0.244 40 G HA3 0.101 4.054 3.960 -0.011 0.000 0.244 40 G C -0.031 175.041 174.900 0.287 0.000 1.166 40 G CA 0.784 46.021 45.100 0.229 0.000 0.902 40 G HN 0.955 nan 8.290 nan 0.000 0.460 41 H N 1.507 120.650 119.070 0.122 0.000 2.969 41 H HA -0.166 4.383 4.556 -0.012 0.000 0.347 41 H C 1.553 176.929 175.328 0.080 0.000 1.235 41 H CA 0.623 56.730 56.048 0.098 0.000 1.179 41 H CB -0.589 29.260 29.762 0.146 0.000 1.578 41 H HN 0.901 nan 8.280 nan 0.000 0.431 42 Q N 2.146 121.929 119.800 -0.029 0.000 1.942 42 Q HA -0.097 4.236 4.340 -0.011 0.000 0.203 42 Q C 1.902 177.852 176.000 -0.084 0.000 0.987 42 Q CA 0.776 56.563 55.803 -0.026 0.000 0.844 42 Q CB -0.269 28.461 28.738 -0.012 0.000 0.911 42 Q HN 0.527 nan 8.270 nan 0.000 0.423 43 L N 1.992 123.124 121.223 -0.151 0.000 2.821 43 L HA 0.033 4.366 4.340 -0.011 0.000 0.254 43 L C 2.126 178.859 176.870 -0.228 0.000 1.151 43 L CA 0.276 55.014 54.840 -0.171 0.000 0.937 43 L CB -1.442 40.516 42.059 -0.169 0.000 1.141 43 L HN 0.286 nan 8.230 nan 0.000 0.425 44 L N 0.876 121.984 121.223 -0.191 0.000 2.034 44 L HA -0.254 4.079 4.340 -0.011 0.000 0.217 44 L C 1.655 178.543 176.870 0.030 0.000 1.077 44 L CA 1.646 56.537 54.840 0.086 0.000 0.769 44 L CB -0.032 42.220 42.059 0.323 0.000 0.890 44 L HN 0.218 nan 8.230 nan 0.000 0.435 45 K N -0.035 120.350 120.400 -0.025 0.000 3.386 45 K HA -0.139 4.175 4.320 -0.011 0.000 0.290 45 K C 0.797 177.360 176.600 -0.062 0.000 0.745 45 K CA 0.424 56.697 56.287 -0.024 0.000 1.009 45 K CB -0.143 32.350 32.500 -0.012 0.000 1.031 45 K HN 0.356 nan 8.250 nan 0.000 0.406 46 K N -1.446 118.891 120.400 -0.106 0.000 3.055 46 K HA 0.057 4.370 4.320 -0.011 0.000 0.190 46 K C 0.861 177.333 176.600 -0.213 0.000 1.786 46 K CA -0.194 55.957 56.287 -0.226 0.000 1.423 46 K CB 0.433 32.675 32.500 -0.429 0.000 2.075 46 K HN 0.189 nan 8.250 nan 0.000 0.629 47 H N 0.812 119.927 119.070 0.075 0.000 2.563 47 H HA 0.074 4.623 4.556 -0.012 0.000 0.264 47 H C 1.699 177.144 175.328 0.195 0.000 0.957 47 H CA 0.350 56.466 56.048 0.112 0.000 1.173 47 H CB 0.657 30.466 29.762 0.078 0.000 1.420 47 H HN 0.085 nan 8.280 nan 0.000 0.551 48 L N 1.400 122.793 121.223 0.283 0.000 2.131 48 L HA -0.120 4.213 4.340 -0.011 0.000 0.210 48 L C 1.552 178.613 176.870 0.317 0.000 1.092 48 L CA 1.569 56.584 54.840 0.293 0.000 0.759 48 L CB -0.207 41.891 42.059 0.065 0.000 0.903 48 L HN 0.060 nan 8.230 nan 0.000 0.435 49 D N -1.617 118.922 120.400 0.232 0.000 2.162 49 D HA -0.109 4.525 4.640 -0.011 0.000 0.203 49 D C 1.945 178.376 176.300 0.219 0.000 0.967 49 D CA 1.551 55.679 54.000 0.213 0.000 0.840 49 D CB 0.028 40.917 40.800 0.149 0.000 0.972 49 D HN 0.332 nan 8.370 nan 0.000 0.482 50 T N 0.856 115.549 114.554 0.231 0.000 2.759 50 T HA -0.169 4.174 4.350 -0.011 0.000 0.269 50 T C 1.666 176.529 174.700 0.271 0.000 1.042 50 T CA 0.662 62.894 62.100 0.220 0.000 1.140 50 T CB -0.326 68.679 68.868 0.228 0.000 0.864 50 T HN 0.081 nan 8.240 nan 0.000 0.455 51 F N 1.473 121.529 119.950 0.177 0.000 2.113 51 F HA 0.112 4.632 4.527 -0.011 0.000 0.297 51 F C 1.909 177.833 175.800 0.207 0.000 1.103 51 F CA 0.787 58.908 58.000 0.202 0.000 1.248 51 F CB -0.507 38.678 39.000 0.308 0.000 0.999 51 F HN 0.039 nan 8.300 nan 0.000 0.475 52 L N 0.071 121.457 121.223 0.271 0.000 2.131 52 L HA -0.213 4.121 4.340 -0.011 0.000 0.210 52 L C 1.635 178.548 176.870 0.072 0.000 1.092 52 L CA 1.428 56.355 54.840 0.143 0.000 0.759 52 L CB -0.632 41.571 42.059 0.240 0.000 0.903 52 L HN 0.121 nan 8.230 nan 0.000 0.435 53 K N 0.418 120.877 120.400 0.097 0.000 3.035 53 K HA -0.238 4.075 4.320 -0.011 0.000 0.262 53 K C 0.869 177.513 176.600 0.073 0.000 1.024 53 K CA 0.265 56.593 56.287 0.068 0.000 0.748 53 K CB -1.488 31.025 32.500 0.023 0.000 1.247 53 K HN 0.629 nan 8.250 nan 0.000 0.482 54 G N -0.026 108.834 108.800 0.101 0.000 2.233 54 G HA2 -0.324 3.629 3.960 -0.011 0.000 0.270 54 G HA3 -0.324 3.629 3.960 -0.011 0.000 0.270 54 G C -0.046 174.915 174.900 0.103 0.000 1.011 54 G CA 1.020 46.181 45.100 0.101 0.000 0.762 54 G HN 0.449 nan 8.290 nan 0.000 0.511 55 Q N 0.034 119.902 119.800 0.114 0.000 2.221 55 Q HA 0.651 4.984 4.340 -0.011 0.000 0.242 55 Q C 0.529 176.663 176.000 0.224 0.000 0.940 55 Q CA 0.231 56.110 55.803 0.127 0.000 0.896 55 Q CB 1.758 30.551 28.738 0.093 0.000 1.226 55 Q HN 0.745 nan 8.270 nan 0.000 0.463 56 S N -1.616 114.200 115.700 0.195 0.000 2.607 56 S HA 0.679 5.142 4.470 -0.011 0.000 0.303 56 S C 0.513 175.232 174.600 0.198 0.000 1.086 56 S CA -0.014 58.309 58.200 0.205 0.000 0.995 56 S CB 1.617 64.860 63.200 0.072 0.000 1.084 56 S HN 0.976 nan 8.310 nan 0.000 0.507 57 G N 1.190 110.073 108.800 0.139 0.000 2.273 57 G HA2 -0.206 3.747 3.960 -0.011 0.000 0.280 57 G HA3 -0.206 3.747 3.960 -0.011 0.000 0.280 57 G C -0.106 174.965 174.900 0.286 0.000 1.047 57 G CA 0.457 45.653 45.100 0.159 0.000 0.869 57 G HN 0.864 nan 8.290 nan 0.000 0.502 58 L N -0.947 120.599 121.223 0.538 0.000 2.452 58 L HA 0.385 4.719 4.340 -0.011 0.000 0.267 58 L C 1.330 178.367 176.870 0.279 0.000 1.188 58 L CA -0.401 54.615 54.840 0.293 0.000 0.821 58 L CB 0.636 42.768 42.059 0.122 0.000 1.102 58 L HN 0.257 nan 8.230 nan 0.000 0.470 59 R N 1.460 122.084 120.500 0.205 0.000 2.255 59 R HA 0.549 4.882 4.340 -0.011 0.000 0.326 59 R C -1.517 175.020 176.300 0.394 0.000 0.986 59 R CA -0.458 55.805 56.100 0.270 0.000 0.847 59 R CB 1.075 31.447 30.300 0.120 0.000 1.111 59 R HN 0.416 nan 8.270 nan 0.000 0.452 60 V N 5.727 125.879 119.914 0.397 0.000 2.487 60 V HA 0.390 4.504 4.120 -0.011 0.000 0.298 60 V C -0.795 175.352 176.094 0.089 0.000 1.028 60 V CA -0.842 61.553 62.300 0.159 0.000 0.860 60 V CB 1.442 33.192 31.823 -0.122 0.000 0.991 60 V HN 0.583 nan 8.190 nan 0.000 0.427 61 F N 5.400 125.047 119.950 -0.505 0.000 2.436 61 F HA 0.737 5.258 4.527 -0.010 0.000 0.340 61 F C -0.947 174.537 175.800 -0.526 0.000 1.113 61 F CA -1.557 55.969 58.000 -0.791 0.000 1.022 61 F CB 1.337 39.400 39.000 -1.563 0.000 1.128 61 F HN 0.361 nan 8.300 nan 0.000 0.466 62 F N 7.439 126.831 119.950 -0.931 0.000 2.359 62 F HA 0.386 4.907 4.527 -0.011 0.000 0.370 62 F C -2.184 172.989 175.800 -1.045 0.000 1.077 62 F CA -2.642 54.926 58.000 -0.720 0.000 1.136 62 F CB 0.541 39.291 39.000 -0.416 0.000 1.387 62 F HN 0.277 nan 8.300 nan 0.000 0.468 63 P HA 0.053 nan 4.420 nan 0.000 0.271 63 P C 0.001 177.171 177.300 -0.216 0.000 1.216 63 P CA -0.088 62.650 63.100 -0.604 0.000 0.776 63 P CB 1.402 32.992 31.700 -0.183 0.000 0.881 64 L N 1.614 122.744 121.223 -0.155 0.000 3.660 64 L HA -0.220 4.113 4.340 -0.011 0.000 0.440 64 L C 1.596 178.422 176.870 -0.074 0.000 1.262 64 L CA 0.878 55.642 54.840 -0.127 0.000 0.837 64 L CB -2.388 39.580 42.059 -0.151 0.000 1.689 64 L HN 0.613 nan 8.230 nan 0.000 0.890 65 C N -2.636 116.609 119.300 -0.092 0.000 2.456 65 C HA 0.483 4.936 4.460 -0.011 0.000 0.279 65 C C 2.305 177.279 174.990 -0.026 0.000 1.427 65 C CA 0.114 59.090 59.018 -0.070 0.000 1.778 65 C CB -1.345 26.278 27.740 -0.194 0.000 1.842 65 C HN 1.391 nan 8.230 nan 0.000 0.531 66 G N 2.340 111.160 108.800 0.034 0.000 2.634 66 G HA2 -0.354 3.600 3.960 -0.011 0.000 0.309 66 G HA3 -0.354 3.600 3.960 -0.011 0.000 0.309 66 G C 0.341 175.254 174.900 0.022 0.000 1.265 66 G CA 0.942 46.177 45.100 0.226 0.000 0.998 66 G HN 1.085 nan 8.290 nan 0.000 0.551 67 K N 0.090 120.582 120.400 0.154 0.000 2.861 67 K HA 0.708 5.021 4.320 -0.011 0.000 0.210 67 K C 0.485 177.169 176.600 0.141 0.000 1.112 67 K CA 0.375 56.721 56.287 0.099 0.000 1.076 67 K CB 0.785 33.346 32.500 0.102 0.000 0.853 67 K HN 1.299 nan 8.250 nan 0.000 0.463 68 A N 2.059 124.887 122.820 0.013 0.000 2.573 68 A HA 0.030 4.343 4.320 -0.011 0.000 0.250 68 A C 1.258 178.875 177.584 0.054 0.000 1.049 68 A CA -0.260 51.795 52.037 0.030 0.000 0.767 68 A CB -0.581 18.411 19.000 -0.013 0.000 0.965 68 A HN 0.780 nan 8.150 nan 0.000 0.514 69 I N 0.080 120.716 120.570 0.110 0.000 2.614 69 I HA -0.145 4.018 4.170 -0.011 0.000 0.258 69 I C 1.467 177.649 176.117 0.108 0.000 1.189 69 I CA 1.629 63.011 61.300 0.136 0.000 1.462 69 I CB -0.410 37.641 38.000 0.085 0.000 1.092 69 I HN 0.634 nan 8.210 nan 0.000 0.442 70 E N 1.658 121.863 120.200 0.007 0.000 2.219 70 E HA -0.209 4.134 4.350 -0.011 0.000 0.198 70 E C 2.146 178.756 176.600 0.017 0.000 0.998 70 E CA 1.811 58.194 56.400 -0.029 0.000 0.818 70 E CB -0.440 29.090 29.700 -0.284 0.000 0.741 70 E HN 0.598 nan 8.360 nan 0.000 0.477 71 M N 0.080 119.443 119.600 -0.395 0.000 2.159 71 M HA -0.172 4.301 4.480 -0.011 0.000 0.263 71 M C 2.148 178.478 176.300 0.051 0.000 1.063 71 M CA 1.335 56.305 55.300 -0.549 0.000 1.110 71 M CB -0.205 31.796 32.600 -0.999 0.000 1.374 71 M HN -0.081 nan 8.290 nan 0.000 0.411 72 K N -0.018 120.527 120.400 0.241 0.000 2.062 72 K HA -0.168 4.145 4.320 -0.011 0.000 0.205 72 K C 1.597 178.320 176.600 0.205 0.000 1.051 72 K CA 1.371 57.800 56.287 0.236 0.000 0.941 72 K CB -0.605 31.968 32.500 0.123 0.000 0.719 72 K HN 0.415 nan 8.250 nan 0.000 0.440 73 W N 0.054 121.378 121.300 0.040 0.000 2.318 73 W HA -0.225 4.428 4.660 -0.013 0.000 0.313 73 W C 1.475 177.996 176.519 0.003 0.000 1.221 73 W CA 2.096 59.427 57.345 -0.022 0.000 1.266 73 W CB -0.366 29.029 29.460 -0.109 0.000 1.150 73 W HN 0.079 nan 8.180 nan 0.000 0.496 74 F N 0.181 120.384 119.950 0.422 0.000 2.146 74 F HA -0.137 4.383 4.527 -0.012 0.000 0.298 74 F C 2.574 178.509 175.800 0.225 0.000 1.096 74 F CA 1.932 60.176 58.000 0.407 0.000 1.275 74 F CB -1.278 37.989 39.000 0.444 0.000 1.008 74 F HN -0.045 nan 8.300 nan 0.000 0.480 75 A N -0.209 122.809 122.820 0.331 0.000 1.940 75 A HA -0.209 4.104 4.320 -0.011 0.000 0.219 75 A C 1.853 179.470 177.584 0.055 0.000 1.176 75 A CA 2.081 54.232 52.037 0.191 0.000 0.631 75 A CB -0.789 18.316 19.000 0.175 0.000 0.814 75 A HN 0.273 nan 8.150 nan 0.000 0.446 76 D N -0.582 119.804 120.400 -0.022 0.000 2.219 76 D HA -0.068 4.565 4.640 -0.011 0.000 0.205 76 D C 1.614 177.795 176.300 -0.198 0.000 0.970 76 D CA 0.895 54.822 54.000 -0.122 0.000 0.851 76 D CB -0.180 40.504 40.800 -0.194 0.000 0.943 76 D HN 0.441 nan 8.370 nan 0.000 0.488 77 R N -0.762 119.588 120.500 -0.251 0.000 2.426 77 R HA 0.296 4.629 4.340 -0.011 0.000 0.263 77 R C 1.030 177.095 176.300 -0.392 0.000 0.961 77 R CA 0.365 56.275 56.100 -0.317 0.000 1.086 77 R CB 0.554 30.607 30.300 -0.413 0.000 1.186 77 R HN 0.092 nan 8.270 nan 0.000 0.537 78 G N 0.599 109.247 108.800 -0.252 0.000 2.157 78 G HA2 -0.248 3.705 3.960 -0.011 0.000 0.248 78 G HA3 -0.248 3.705 3.960 -0.011 0.000 0.248 78 G C -0.067 174.692 174.900 -0.236 0.000 0.979 78 G CA -0.251 44.708 45.100 -0.235 0.000 0.650 78 G HN 0.399 nan 8.290 nan 0.000 0.529 79 H N 0.489 119.651 119.070 0.154 0.000 2.505 79 H HA 0.505 5.054 4.556 -0.012 0.000 0.351 79 H C 0.105 175.562 175.328 0.214 0.000 1.151 79 H CA 0.557 56.739 56.048 0.224 0.000 1.339 79 H CB 0.992 30.985 29.762 0.386 0.000 1.483 79 H HN 0.095 nan 8.280 nan 0.000 0.558 80 T N 2.729 117.479 114.554 0.327 0.000 2.767 80 T HA 0.318 4.661 4.350 -0.011 0.000 0.288 80 T C 0.174 175.069 174.700 0.324 0.000 0.963 80 T CA -0.578 61.682 62.100 0.266 0.000 1.019 80 T CB 0.634 69.627 68.868 0.208 0.000 0.923 80 T HN 0.189 nan 8.240 nan 0.000 0.468 81 V N 4.406 124.496 119.914 0.295 0.000 2.555 81 V HA 0.616 4.729 4.120 -0.011 0.000 0.302 81 V C -0.320 175.958 176.094 0.306 0.000 1.038 81 V CA -0.654 61.823 62.300 0.296 0.000 0.887 81 V CB 1.987 33.907 31.823 0.162 0.000 0.991 81 V HN 0.665 nan 8.190 nan 0.000 0.434 82 V N 3.063 123.207 119.914 0.383 0.000 2.709 82 V HA 0.919 5.032 4.120 -0.011 0.000 0.308 82 V C 0.372 176.650 176.094 0.307 0.000 1.062 82 V CA -0.221 62.327 62.300 0.413 0.000 0.901 82 V CB 2.007 34.212 31.823 0.636 0.000 1.003 82 V HN 1.002 nan 8.190 nan 0.000 0.425 83 G N 1.498 110.426 108.800 0.213 0.000 2.605 83 G HA2 0.704 4.657 3.960 -0.011 0.000 0.296 83 G HA3 0.704 4.657 3.960 -0.011 0.000 0.296 83 G C -1.831 173.175 174.900 0.178 0.000 1.304 83 G CA -0.767 44.349 45.100 0.027 0.000 0.941 83 G HN 0.714 nan 8.290 nan 0.000 0.475 84 V N -0.118 119.825 119.914 0.047 0.000 2.709 84 V HA 0.843 4.956 4.120 -0.011 0.000 0.308 84 V C -1.525 174.561 176.094 -0.014 0.000 1.062 84 V CA -0.679 61.692 62.300 0.119 0.000 0.901 84 V CB 1.967 33.905 31.823 0.191 0.000 1.003 84 V HN 0.957 nan 8.190 nan 0.000 0.425 85 E N 4.480 124.673 120.200 -0.011 0.000 2.343 85 E HA 0.296 4.639 4.350 -0.011 0.000 0.288 85 E C -0.325 176.234 176.600 -0.068 0.000 0.907 85 E CA -0.480 55.868 56.400 -0.087 0.000 0.792 85 E CB 1.651 31.250 29.700 -0.169 0.000 1.275 85 E HN 0.541 nan 8.360 nan 0.000 0.402 86 I N 2.679 123.219 120.570 -0.051 0.000 2.493 86 I HA 0.085 4.248 4.170 -0.011 0.000 0.254 86 I C 0.621 176.717 176.117 -0.036 0.000 1.160 86 I CA 0.962 62.266 61.300 0.008 0.000 1.445 86 I CB 0.130 38.178 38.000 0.079 0.000 1.086 86 I HN 0.410 nan 8.210 nan 0.000 0.433 87 S N 0.611 116.203 115.700 -0.180 0.000 2.422 87 S HA 0.042 4.505 4.470 -0.011 0.000 0.283 87 S C 1.275 175.633 174.600 -0.404 0.000 1.163 87 S CA -0.307 57.685 58.200 -0.348 0.000 1.054 87 S CB 0.170 62.820 63.200 -0.917 0.000 0.967 87 S HN 0.466 nan 8.310 nan 0.000 0.499 88 E N 4.409 124.471 120.200 -0.229 0.000 2.153 88 E HA -0.138 4.205 4.350 -0.011 0.000 0.194 88 E C 1.471 177.872 176.600 -0.331 0.000 0.988 88 E CA 1.274 57.519 56.400 -0.259 0.000 0.811 88 E CB -0.057 29.616 29.700 -0.044 0.000 0.746 88 E HN 0.894 nan 8.360 nan 0.000 0.466 89 I N 0.634 121.047 120.570 -0.262 0.000 2.163 89 I HA -0.233 3.930 4.170 -0.011 0.000 0.243 89 I C 2.510 178.381 176.117 -0.412 0.000 1.085 89 I CA 1.365 62.544 61.300 -0.202 0.000 1.347 89 I CB -0.539 37.472 38.000 0.019 0.000 1.044 89 I HN 0.273 nan 8.210 nan 0.000 0.408 90 G N 0.814 109.019 108.800 -0.992 0.000 2.418 90 G HA2 -0.207 3.746 3.960 -0.011 0.000 0.217 90 G HA3 -0.207 3.746 3.960 -0.011 0.000 0.217 90 G C 1.699 176.251 174.900 -0.580 0.000 1.158 90 G CA 0.649 44.969 45.100 -1.301 0.000 0.771 90 G HN 0.323 nan 8.290 nan 0.000 0.545 91 I N 0.040 120.274 120.570 -0.560 0.000 2.252 91 I HA -0.135 4.029 4.170 -0.011 0.000 0.245 91 I C 3.050 178.951 176.117 -0.361 0.000 1.102 91 I CA 0.947 61.964 61.300 -0.473 0.000 1.385 91 I CB -0.143 37.485 38.000 -0.619 0.000 1.064 91 I HN 0.095 nan 8.210 nan 0.000 0.414 92 R N 0.440 120.711 120.500 -0.382 0.000 2.115 92 R HA -0.123 4.211 4.340 -0.011 0.000 0.226 92 R C 2.072 178.324 176.300 -0.081 0.000 1.100 92 R CA 1.041 57.009 56.100 -0.220 0.000 0.980 92 R CB -0.224 30.012 30.300 -0.108 0.000 0.875 92 R HN 0.450 nan 8.270 nan 0.000 0.445 93 E N 0.114 120.255 120.200 -0.099 0.000 2.150 93 E HA -0.190 4.153 4.350 -0.011 0.000 0.193 93 E C 1.597 178.141 176.600 -0.094 0.000 0.985 93 E CA 0.902 57.271 56.400 -0.052 0.000 0.814 93 E CB -0.120 29.579 29.700 -0.001 0.000 0.752 93 E HN 0.210 nan 8.360 nan 0.000 0.466 94 F N 0.725 120.504 119.950 -0.285 0.000 2.069 94 F HA -0.238 4.283 4.527 -0.011 0.000 0.298 94 F C 1.762 177.347 175.800 -0.357 0.000 1.113 94 F CA 1.579 59.352 58.000 -0.378 0.000 1.214 94 F CB -0.390 38.260 39.000 -0.583 0.000 0.978 94 F HN -0.077 nan 8.300 nan 0.000 0.474 95 F N 0.363 120.178 119.950 -0.226 0.000 2.171 95 F HA -0.134 4.386 4.527 -0.011 0.000 0.300 95 F C 2.589 178.282 175.800 -0.179 0.000 1.090 95 F CA 1.120 58.973 58.000 -0.245 0.000 1.293 95 F CB -1.123 37.709 39.000 -0.281 0.000 1.013 95 F HN 0.105 nan 8.300 nan 0.000 0.486 96 A N 0.082 122.928 122.820 0.043 0.000 1.877 96 A HA -0.195 4.119 4.320 -0.011 0.000 0.216 96 A C 2.055 179.592 177.584 -0.079 0.000 1.186 96 A CA 1.784 53.834 52.037 0.021 0.000 0.620 96 A CB -0.746 18.278 19.000 0.041 0.000 0.822 96 A HN 0.415 nan 8.150 nan 0.000 0.443 97 E N -0.577 119.523 120.200 -0.166 0.000 2.150 97 E HA -0.144 4.199 4.350 -0.011 0.000 0.193 97 E C 1.655 178.114 176.600 -0.235 0.000 0.985 97 E CA 0.961 57.253 56.400 -0.181 0.000 0.814 97 E CB -0.034 29.547 29.700 -0.197 0.000 0.752 97 E HN 0.499 nan 8.360 nan 0.000 0.466 98 Q N 0.338 119.901 119.800 -0.395 0.000 2.403 98 Q HA 0.005 4.338 4.340 -0.011 0.000 0.203 98 Q C 0.034 175.918 176.000 -0.193 0.000 0.932 98 Q CA 0.071 55.638 55.803 -0.394 0.000 0.945 98 Q CB 0.056 28.317 28.738 -0.795 0.000 1.045 98 Q HN 0.172 nan 8.270 nan 0.000 0.511 99 N N 0.283 118.915 118.700 -0.113 0.000 2.738 99 N HA -0.192 4.541 4.740 -0.011 0.000 0.249 99 N C -1.512 174.016 175.510 0.030 0.000 1.047 99 N CA 0.336 53.373 53.050 -0.022 0.000 0.707 99 N CB -1.251 37.219 38.487 -0.028 0.000 0.937 99 N HN 0.233 nan 8.380 nan 0.000 0.545 100 L N 0.406 121.692 121.223 0.105 0.000 2.346 100 L HA 0.481 4.814 4.340 -0.011 0.000 0.276 100 L C 0.459 177.492 176.870 0.272 0.000 1.006 100 L CA -0.861 54.099 54.840 0.201 0.000 0.817 100 L CB 1.855 44.112 42.059 0.330 0.000 1.272 100 L HN 0.053 nan 8.230 nan 0.000 0.421 101 S N 1.485 117.281 115.700 0.159 0.000 2.592 101 S HA 0.512 4.975 4.470 -0.011 0.000 0.271 101 S C -0.955 173.677 174.600 0.052 0.000 1.326 101 S CA -0.244 57.999 58.200 0.071 0.000 1.024 101 S CB 0.754 63.942 63.200 -0.019 0.000 0.921 101 S HN 0.470 nan 8.310 nan 0.000 0.527 102 Y N -1.833 118.315 120.300 -0.254 0.000 2.609 102 Y HA 0.696 5.239 4.550 -0.012 0.000 0.336 102 Y C -0.344 175.412 175.900 -0.239 0.000 1.129 102 Y CA -1.352 56.508 58.100 -0.399 0.000 1.040 102 Y CB 0.487 38.309 38.460 -1.063 0.000 1.310 102 Y HN 0.613 nan 8.280 nan 0.000 0.460 103 T N -1.136 113.365 114.554 -0.089 0.000 2.943 103 T HA 0.567 4.910 4.350 -0.011 0.000 0.284 103 T C -0.890 173.760 174.700 -0.083 0.000 1.015 103 T CA -0.756 61.270 62.100 -0.124 0.000 1.042 103 T CB 2.203 71.009 68.868 -0.102 0.000 1.055 103 T HN 0.895 nan 8.240 nan 0.000 0.500 104 E N 0.565 120.649 120.200 -0.193 0.000 2.248 104 E HA 0.434 4.777 4.350 -0.011 0.000 0.267 104 E C -1.324 175.079 176.600 -0.330 0.000 0.877 104 E CA -0.707 55.435 56.400 -0.430 0.000 0.759 104 E CB 1.313 30.723 29.700 -0.483 0.000 1.182 104 E HN 0.672 nan 8.360 nan 0.000 0.418 105 E N 3.519 123.502 120.200 -0.361 0.000 2.356 105 E HA 0.383 4.726 4.350 -0.011 0.000 0.275 105 E C -2.600 173.883 176.600 -0.196 0.000 0.904 105 E CA -2.107 54.163 56.400 -0.216 0.000 0.757 105 E CB 1.926 31.538 29.700 -0.146 0.000 1.232 105 E HN 0.426 nan 8.360 nan 0.000 0.442 106 P HA 0.269 nan 4.420 nan 0.000 0.277 106 P C -0.291 176.988 177.300 -0.034 0.000 1.240 106 P CA -0.377 62.680 63.100 -0.071 0.000 0.798 106 P CB 0.824 32.501 31.700 -0.040 0.000 0.979 107 L N 2.017 123.243 121.223 0.005 0.000 2.255 107 L HA 0.328 4.661 4.340 -0.011 0.000 0.289 107 L C 1.688 178.582 176.870 0.040 0.000 1.046 107 L CA -0.627 54.240 54.840 0.046 0.000 0.816 107 L CB 1.052 43.173 42.059 0.104 0.000 1.197 107 L HN 0.404 nan 8.230 nan 0.000 0.427 108 A N 3.100 125.938 122.820 0.030 0.000 1.969 108 A HA -0.127 4.186 4.320 -0.011 0.000 0.218 108 A C 1.955 179.558 177.584 0.032 0.000 1.169 108 A CA 1.140 53.192 52.037 0.025 0.000 0.635 108 A CB -0.188 18.823 19.000 0.017 0.000 0.810 108 A HN 0.836 nan 8.150 nan 0.000 0.445 109 E N -0.145 120.079 120.200 0.039 0.000 2.478 109 E HA 0.015 4.358 4.350 -0.011 0.000 0.198 109 E C -0.024 176.603 176.600 0.044 0.000 1.046 109 E CA 0.428 56.850 56.400 0.037 0.000 0.870 109 E CB -0.270 29.451 29.700 0.036 0.000 0.818 109 E HN 0.623 nan 8.360 nan 0.000 0.527 110 I N 1.095 121.698 120.570 0.054 0.000 2.534 110 I HA 0.325 4.489 4.170 -0.011 0.000 0.286 110 I C -0.540 175.613 176.117 0.060 0.000 1.094 110 I CA -1.115 60.222 61.300 0.061 0.000 1.055 110 I CB 2.044 40.091 38.000 0.079 0.000 1.225 110 I HN -0.083 nan 8.210 nan 0.000 0.435 111 A N 4.146 126.999 122.820 0.054 0.000 2.488 111 A HA 0.506 4.819 4.320 -0.011 0.000 0.249 111 A C 1.344 178.962 177.584 0.057 0.000 1.083 111 A CA 0.834 52.901 52.037 0.049 0.000 0.768 111 A CB -0.179 18.848 19.000 0.044 0.000 1.017 111 A HN 1.379 nan 8.150 nan 0.000 0.496 112 G N 0.926 109.756 108.800 0.051 0.000 2.220 112 G HA2 0.066 4.019 3.960 -0.011 0.000 0.269 112 G HA3 0.066 4.019 3.960 -0.011 0.000 0.269 112 G C 0.687 175.629 174.900 0.070 0.000 0.977 112 G CA 0.746 45.880 45.100 0.057 0.000 0.634 112 G HN 2.159 nan 8.290 nan 0.000 0.539 113 A N -0.385 122.479 122.820 0.074 0.000 2.313 113 A HA 0.760 5.074 4.320 -0.011 0.000 0.261 113 A C 0.416 178.039 177.584 0.064 0.000 1.090 113 A CA 0.659 52.752 52.037 0.094 0.000 0.807 113 A CB 0.585 19.654 19.000 0.115 0.000 1.055 113 A HN 0.525 nan 8.150 nan 0.000 0.492 114 K N -0.429 120.016 120.400 0.075 0.000 2.527 114 K HA 0.568 4.881 4.320 -0.011 0.000 0.260 114 K C -1.799 174.762 176.600 -0.064 0.000 0.937 114 K CA -0.647 55.607 56.287 -0.055 0.000 0.826 114 K CB 2.521 34.955 32.500 -0.109 0.000 1.359 114 K HN 0.478 nan 8.250 nan 0.000 0.434 115 V N 3.176 122.935 119.914 -0.258 0.000 2.555 115 V HA 0.616 4.730 4.120 -0.011 0.000 0.302 115 V C -1.740 174.135 176.094 -0.365 0.000 1.038 115 V CA -0.557 61.556 62.300 -0.312 0.000 0.887 115 V CB 0.832 32.319 31.823 -0.560 0.000 0.991 115 V HN 0.578 nan 8.190 nan 0.000 0.434 116 F N 5.690 125.573 119.950 -0.112 0.000 2.467 116 F HA 0.653 5.174 4.527 -0.010 0.000 0.336 116 F C 0.351 176.150 175.800 -0.002 0.000 1.123 116 F CA -0.574 57.408 58.000 -0.030 0.000 0.964 116 F CB 1.870 40.881 39.000 0.019 0.000 1.136 116 F HN 0.283 nan 8.300 nan 0.000 0.447 117 K N 1.733 122.186 120.400 0.087 0.000 2.378 117 K HA 0.491 4.804 4.320 -0.011 0.000 0.252 117 K C -0.488 176.152 176.600 0.066 0.000 0.931 117 K CA -0.950 55.404 56.287 0.112 0.000 0.794 117 K CB 2.218 34.744 32.500 0.044 0.000 1.181 117 K HN 0.680 nan 8.250 nan 0.000 0.425 118 S N 0.730 116.568 115.700 0.231 0.000 2.576 118 S HA -0.015 4.449 4.470 -0.011 0.000 0.272 118 S C 1.020 175.683 174.600 0.105 0.000 1.352 118 S CA -0.350 57.984 58.200 0.223 0.000 1.021 118 S CB 1.133 64.553 63.200 0.368 0.000 0.887 118 S HN 0.556 nan 8.310 nan 0.000 0.542 119 S N 1.573 117.317 115.700 0.074 0.000 2.402 119 S HA -0.082 4.381 4.470 -0.011 0.000 0.233 119 S C 1.542 176.165 174.600 0.038 0.000 1.030 119 S CA 1.505 59.723 58.200 0.030 0.000 1.003 119 S CB -0.410 62.800 63.200 0.015 0.000 0.813 119 S HN 0.760 nan 8.310 nan 0.000 0.477 120 S N -0.833 114.905 115.700 0.062 0.000 2.568 120 S HA 0.433 4.896 4.470 -0.011 0.000 0.232 120 S C 1.242 175.883 174.600 0.068 0.000 0.975 120 S CA 0.358 58.590 58.200 0.054 0.000 0.949 120 S CB 0.796 64.024 63.200 0.047 0.000 0.829 120 S HN 0.684 nan 8.310 nan 0.000 0.479 121 G N 1.295 110.148 108.800 0.089 0.000 2.179 121 G HA2 -0.304 3.649 3.960 -0.011 0.000 0.260 121 G HA3 -0.304 3.649 3.960 -0.011 0.000 0.260 121 G C 1.009 175.987 174.900 0.131 0.000 0.977 121 G CA 0.607 45.768 45.100 0.101 0.000 0.641 121 G HN 0.471 nan 8.290 nan 0.000 0.533 122 S N -0.437 115.347 115.700 0.141 0.000 2.400 122 S HA 0.139 4.602 4.470 -0.011 0.000 0.232 122 S C 1.027 175.740 174.600 0.188 0.000 1.025 122 S CA 1.202 59.495 58.200 0.155 0.000 0.993 122 S CB 0.003 63.291 63.200 0.146 0.000 0.808 122 S HN 0.598 nan 8.310 nan 0.000 0.478 123 I N 0.859 121.558 120.570 0.215 0.000 2.478 123 I HA 0.298 4.461 4.170 -0.011 0.000 0.287 123 I C -1.050 175.217 176.117 0.249 0.000 1.042 123 I CA -0.221 61.206 61.300 0.211 0.000 1.067 123 I CB 2.235 40.367 38.000 0.220 0.000 1.233 123 I HN -0.139 nan 8.210 nan 0.000 0.431 124 S N 7.212 123.035 115.700 0.206 0.000 2.605 124 S HA 0.623 5.087 4.470 -0.011 0.000 0.308 124 S C -0.545 174.149 174.600 0.157 0.000 1.113 124 S CA -0.591 57.712 58.200 0.171 0.000 1.049 124 S CB 1.429 64.727 63.200 0.163 0.000 1.001 124 S HN 0.369 nan 8.310 nan 0.000 0.480 125 L N 3.745 125.043 121.223 0.124 0.000 2.316 125 L HA 0.474 4.807 4.340 -0.011 0.000 0.280 125 L C -1.322 175.618 176.870 0.118 0.000 1.006 125 L CA -0.739 54.166 54.840 0.109 0.000 0.836 125 L CB 0.728 42.795 42.059 0.013 0.000 1.221 125 L HN 0.635 nan 8.230 nan 0.000 0.418 126 Y N 1.882 122.275 120.300 0.156 0.000 2.365 126 Y HA 0.123 4.666 4.550 -0.011 0.000 0.340 126 Y C 0.526 176.508 175.900 0.136 0.000 1.016 126 Y CA -0.107 58.089 58.100 0.161 0.000 1.196 126 Y CB 1.330 39.871 38.460 0.135 0.000 1.167 126 Y HN 0.516 nan 8.280 nan 0.000 0.509 127 C N 6.589 126.059 119.300 0.283 0.000 2.135 127 C HA 0.734 5.187 4.460 -0.011 0.000 0.345 127 C C 0.044 175.144 174.990 0.184 0.000 1.067 127 C CA -0.694 58.451 59.018 0.211 0.000 1.517 127 C CB -2.813 25.118 27.740 0.318 0.000 1.923 127 C HN 0.957 nan 8.230 nan 0.000 0.466 128 C N 2.703 122.093 119.300 0.149 0.000 3.211 128 C HA 0.693 5.146 4.460 -0.011 0.000 0.350 128 C C -0.235 174.810 174.990 0.093 0.000 1.413 128 C CA -0.575 58.521 59.018 0.131 0.000 1.203 128 C CB 0.722 28.553 27.740 0.152 0.000 1.506 128 C HN 0.668 nan 8.230 nan 0.000 0.448 129 S N -0.113 115.643 115.700 0.093 0.000 2.548 129 S HA 0.359 4.822 4.470 -0.011 0.000 0.277 129 S C 0.939 175.527 174.600 -0.021 0.000 1.315 129 S CA -0.076 58.160 58.200 0.059 0.000 1.050 129 S CB 0.287 63.585 63.200 0.163 0.000 0.918 129 S HN 1.061 nan 8.310 nan 0.000 0.497 130 I N 4.280 124.743 120.570 -0.179 0.000 2.315 130 I HA -0.176 3.987 4.170 -0.011 0.000 0.251 130 I C 0.976 176.958 176.117 -0.224 0.000 1.125 130 I CA 1.678 62.840 61.300 -0.229 0.000 1.392 130 I CB -0.111 37.704 38.000 -0.309 0.000 1.065 130 I HN 0.822 nan 8.210 nan 0.000 0.424 131 F N 0.258 120.262 119.950 0.091 0.000 2.604 131 F HA -0.113 4.407 4.527 -0.011 0.000 0.298 131 F C 1.758 177.580 175.800 0.036 0.000 1.131 131 F CA 0.336 58.374 58.000 0.063 0.000 1.457 131 F CB -0.212 38.832 39.000 0.073 0.000 1.095 131 F HN 0.117 nan 8.300 nan 0.000 0.574 132 D N -0.137 120.360 120.400 0.162 0.000 2.360 132 D HA 0.063 4.697 4.640 -0.011 0.000 0.210 132 D C 2.303 178.626 176.300 0.039 0.000 1.047 132 D CA 0.243 54.305 54.000 0.103 0.000 0.854 132 D CB 0.045 40.908 40.800 0.105 0.000 0.936 132 D HN 0.283 nan 8.370 nan 0.000 0.514 133 L N 1.072 122.293 121.223 -0.003 0.000 2.081 133 L HA -0.145 4.188 4.340 -0.011 0.000 0.212 133 L C -0.546 176.264 176.870 -0.098 0.000 1.080 133 L CA 1.409 56.199 54.840 -0.084 0.000 0.754 133 L CB -1.254 40.718 42.059 -0.146 0.000 0.893 133 L HN 0.018 nan 8.230 nan 0.000 0.433 134 P HA -0.184 nan 4.420 nan 0.000 0.217 134 P C 1.209 178.480 177.300 -0.048 0.000 1.148 134 P CA 1.353 64.414 63.100 -0.065 0.000 0.828 134 P CB -0.049 31.631 31.700 -0.034 0.000 0.783 135 R N -0.984 119.503 120.500 -0.022 0.000 2.280 135 R HA 0.115 4.449 4.340 -0.011 0.000 0.207 135 R C 1.860 178.156 176.300 -0.008 0.000 1.043 135 R CA 0.846 56.942 56.100 -0.006 0.000 1.006 135 R CB -0.423 29.886 30.300 0.016 0.000 0.885 135 R HN 0.134 nan 8.270 nan 0.000 0.467 136 A N 0.666 123.466 122.820 -0.033 0.000 2.275 136 A HA 0.041 4.354 4.320 -0.011 0.000 0.212 136 A C -0.053 177.501 177.584 -0.050 0.000 1.201 136 A CA -0.336 51.686 52.037 -0.026 0.000 0.843 136 A CB 0.078 19.041 19.000 -0.062 0.000 0.873 136 A HN 0.275 nan 8.150 nan 0.000 0.492 137 N N 0.294 118.951 118.700 -0.071 0.000 2.684 137 N HA -0.191 4.543 4.740 -0.011 0.000 0.284 137 N C 0.512 175.967 175.510 -0.091 0.000 1.067 137 N CA 1.176 54.179 53.050 -0.078 0.000 0.791 137 N CB -1.136 37.321 38.487 -0.049 0.000 0.934 137 N HN 0.851 nan 8.380 nan 0.000 0.566 138 I N -2.582 117.900 120.570 -0.147 0.000 3.812 138 I HA 0.247 4.410 4.170 -0.011 0.000 0.320 138 I C 1.295 177.304 176.117 -0.179 0.000 1.276 138 I CA 0.192 61.407 61.300 -0.142 0.000 1.164 138 I CB -0.150 37.699 38.000 -0.251 0.000 1.009 138 I HN 0.389 nan 8.210 nan 0.000 0.431 139 G N 2.167 110.851 108.800 -0.193 0.000 2.642 139 G HA2 -0.215 3.738 3.960 -0.011 0.000 0.231 139 G HA3 -0.215 3.738 3.960 -0.011 0.000 0.231 139 G C -0.503 174.163 174.900 -0.390 0.000 1.338 139 G CA -0.063 44.879 45.100 -0.263 0.000 0.883 139 G HN 0.510 nan 8.290 nan 0.000 0.570 140 K N -1.309 118.785 120.400 -0.510 0.000 2.349 140 K HA 0.791 5.104 4.320 -0.011 0.000 0.243 140 K C -1.285 174.825 176.600 -0.817 0.000 1.058 140 K CA -0.735 55.266 56.287 -0.477 0.000 0.871 140 K CB 1.619 33.995 32.500 -0.207 0.000 1.337 140 K HN 0.333 nan 8.250 nan 0.000 0.469 141 F N 0.248 120.143 119.950 -0.092 0.000 2.588 141 F HA 0.210 4.731 4.527 -0.011 0.000 0.310 141 F C 0.716 176.514 175.800 -0.004 0.000 1.082 141 F CA -0.758 57.220 58.000 -0.037 0.000 0.929 141 F CB 1.798 40.779 39.000 -0.031 0.000 1.254 141 F HN 0.492 nan 8.300 nan 0.000 0.455 142 D N 0.723 121.227 120.400 0.175 0.000 2.234 142 D HA 0.012 4.645 4.640 -0.011 0.000 0.205 142 D C 0.510 176.882 176.300 0.120 0.000 0.962 142 D CA 1.185 55.259 54.000 0.123 0.000 0.855 142 D CB 0.352 41.194 40.800 0.071 0.000 0.951 142 D HN 0.201 nan 8.370 nan 0.000 0.500 143 R N 0.024 120.604 120.500 0.133 0.000 2.651 143 R HA 0.549 4.882 4.340 -0.011 0.000 0.278 143 R C -0.712 175.681 176.300 0.155 0.000 1.010 143 R CA -0.538 55.599 56.100 0.063 0.000 0.896 143 R CB 2.186 32.366 30.300 -0.200 0.000 1.211 143 R HN -0.076 nan 8.270 nan 0.000 0.456 144 I N 1.431 122.158 120.570 0.262 0.000 2.498 144 I HA 0.366 4.529 4.170 -0.011 0.000 0.290 144 I C -0.607 175.632 176.117 0.202 0.000 1.032 144 I CA -0.737 60.622 61.300 0.098 0.000 1.073 144 I CB 2.636 40.583 38.000 -0.089 0.000 1.251 144 I HN 0.382 nan 8.210 nan 0.000 0.426 145 W N 7.185 128.219 121.300 -0.443 0.000 2.318 145 W HA 0.343 4.995 4.660 -0.012 0.000 0.315 145 W C -1.233 175.045 176.519 -0.402 0.000 1.033 145 W CA -0.255 56.728 57.345 -0.603 0.000 1.275 145 W CB 1.453 30.230 29.460 -1.138 0.000 1.250 145 W HN 0.472 nan 8.180 nan 0.000 0.421 146 D N 6.243 126.404 120.400 -0.397 0.000 2.441 146 D HA 0.160 4.794 4.640 -0.011 0.000 0.287 146 D C -0.855 175.272 176.300 -0.289 0.000 1.198 146 D CA -0.224 53.681 54.000 -0.158 0.000 0.894 146 D CB 0.583 41.445 40.800 0.104 0.000 1.070 146 D HN 0.389 nan 8.370 nan 0.000 0.499 147 R N 1.177 121.538 120.500 -0.231 0.000 2.265 147 R HA 0.501 4.835 4.340 -0.011 0.000 0.328 147 R C 0.904 177.213 176.300 0.015 0.000 0.969 147 R CA 0.390 56.408 56.100 -0.137 0.000 0.832 147 R CB 0.687 30.970 30.300 -0.028 0.000 1.139 147 R HN 0.451 nan 8.270 nan 0.000 0.457 148 G N 2.666 111.469 108.800 0.004 0.000 2.284 148 G HA2 -0.412 3.541 3.960 -0.011 0.000 0.247 148 G HA3 -0.412 3.541 3.960 -0.011 0.000 0.247 148 G C 0.690 175.597 174.900 0.012 0.000 1.012 148 G CA 0.485 45.605 45.100 0.033 0.000 0.618 148 G HN 0.730 nan 8.290 nan 0.000 0.521 149 A N 0.025 122.839 122.820 -0.010 0.000 1.835 149 A HA 0.486 4.799 4.320 -0.011 0.000 0.213 149 A C 2.344 179.819 177.584 -0.181 0.000 1.210 149 A CA 2.186 54.186 52.037 -0.061 0.000 0.605 149 A CB -0.523 18.487 19.000 0.017 0.000 0.860 149 A HN 1.286 nan 8.150 nan 0.000 0.447 150 L N 0.886 122.013 121.223 -0.160 0.000 2.043 150 L HA -0.172 4.161 4.340 -0.011 0.000 0.212 150 L C 2.374 179.170 176.870 -0.123 0.000 1.075 150 L CA 2.719 57.387 54.840 -0.287 0.000 0.752 150 L CB -0.577 41.465 42.059 -0.028 0.000 0.891 150 L HN 0.410 nan 8.230 nan 0.000 0.432 151 V N -3.123 116.796 119.914 0.008 0.000 3.141 151 V HA 0.101 4.214 4.120 -0.011 0.000 0.265 151 V C 2.206 178.470 176.094 0.284 0.000 1.126 151 V CA 1.126 63.514 62.300 0.147 0.000 1.141 151 V CB -1.492 30.404 31.823 0.121 0.000 0.743 151 V HN 0.431 nan 8.190 nan 0.000 0.492 152 A N 0.043 122.981 122.820 0.196 0.000 2.095 152 A HA 0.375 4.688 4.320 -0.011 0.000 0.212 152 A C 1.133 178.988 177.584 0.453 0.000 1.162 152 A CA 0.081 52.316 52.037 0.330 0.000 0.753 152 A CB -0.228 18.819 19.000 0.078 0.000 0.840 152 A HN 0.437 nan 8.150 nan 0.000 0.468 153 I N 1.958 122.645 120.570 0.196 0.000 2.692 153 I HA -0.014 4.149 4.170 -0.011 0.000 0.284 153 I C -0.383 175.782 176.117 0.080 0.000 1.159 153 I CA -0.172 61.214 61.300 0.143 0.000 1.423 153 I CB -0.251 37.698 38.000 -0.086 0.000 1.380 153 I HN 0.225 nan 8.210 nan 0.000 0.580 154 N N 8.354 127.067 118.700 0.023 0.000 2.454 154 N HA 0.025 4.759 4.740 -0.011 0.000 0.260 154 N C -1.585 173.586 175.510 -0.565 0.000 1.218 154 N CA -1.104 51.716 53.050 -0.384 0.000 0.904 154 N CB 0.341 38.758 38.487 -0.117 0.000 1.065 154 N HN 0.311 nan 8.380 nan 0.000 0.462 155 P HA -0.131 nan 4.420 nan 0.000 0.217 155 P C 1.166 178.031 177.300 -0.726 0.000 1.151 155 P CA 1.396 63.840 63.100 -1.093 0.000 0.849 155 P CB 0.133 31.385 31.700 -0.747 0.000 0.787 156 G N -1.092 107.455 108.800 -0.421 0.000 2.625 156 G HA2 -0.167 3.787 3.960 -0.011 0.000 0.214 156 G HA3 -0.167 3.787 3.960 -0.011 0.000 0.214 156 G C 0.841 175.627 174.900 -0.190 0.000 1.132 156 G CA 0.516 45.462 45.100 -0.256 0.000 0.782 156 G HN 0.216 nan 8.290 nan 0.000 0.538 157 D N -0.915 119.388 120.400 -0.162 0.000 2.395 157 D HA 0.122 4.755 4.640 -0.011 0.000 0.213 157 D C 1.449 177.837 176.300 0.146 0.000 1.110 157 D CA -0.202 53.756 54.000 -0.071 0.000 0.835 157 D CB -0.064 40.713 40.800 -0.038 0.000 0.965 157 D HN 0.450 nan 8.370 nan 0.000 0.505 158 H N 0.717 119.778 119.070 -0.016 0.000 2.319 158 H HA -0.103 4.446 4.556 -0.012 0.000 0.299 158 H C 1.292 176.649 175.328 0.049 0.000 1.092 158 H CA 0.936 57.001 56.048 0.029 0.000 1.302 158 H CB 0.557 30.285 29.762 -0.056 0.000 1.373 158 H HN 0.119 nan 8.280 nan 0.000 0.497 159 D N 0.404 120.868 120.400 0.107 0.000 2.117 159 D HA -0.113 4.520 4.640 -0.011 0.000 0.197 159 D C 2.241 178.567 176.300 0.043 0.000 0.987 159 D CA 0.708 54.717 54.000 0.015 0.000 0.829 159 D CB -0.108 40.676 40.800 -0.026 0.000 0.961 159 D HN 0.341 nan 8.370 nan 0.000 0.460 160 R N -0.182 120.359 120.500 0.069 0.000 2.081 160 R HA -0.167 4.166 4.340 -0.011 0.000 0.235 160 R C 2.356 178.837 176.300 0.302 0.000 1.131 160 R CA 0.882 57.045 56.100 0.104 0.000 0.960 160 R CB -0.421 29.829 30.300 -0.082 0.000 0.856 160 R HN 0.289 nan 8.270 nan 0.000 0.436 161 Y N 0.968 121.454 120.300 0.311 0.000 2.145 161 Y HA -0.210 4.333 4.550 -0.011 0.000 0.286 161 Y C 2.215 178.210 175.900 0.158 0.000 1.145 161 Y CA 1.429 59.718 58.100 0.314 0.000 1.148 161 Y CB -0.382 38.254 38.460 0.293 0.000 0.981 161 Y HN 0.048 nan 8.280 nan 0.000 0.507 162 A N 0.072 122.944 122.820 0.086 0.000 1.933 162 A HA -0.188 4.126 4.320 -0.011 0.000 0.218 162 A C 1.917 179.450 177.584 -0.085 0.000 1.175 162 A CA 1.965 53.925 52.037 -0.128 0.000 0.628 162 A CB -0.822 17.863 19.000 -0.524 0.000 0.814 162 A HN 0.544 nan 8.150 nan 0.000 0.444 163 D N 0.027 120.393 120.400 -0.057 0.000 2.117 163 D HA -0.113 4.520 4.640 -0.011 0.000 0.197 163 D C 1.835 178.093 176.300 -0.070 0.000 0.987 163 D CA 1.114 55.084 54.000 -0.050 0.000 0.829 163 D CB -0.317 40.468 40.800 -0.024 0.000 0.961 163 D HN 0.537 nan 8.370 nan 0.000 0.460 164 I N 0.740 121.266 120.570 -0.073 0.000 2.179 164 I HA -0.228 3.935 4.170 -0.011 0.000 0.242 164 I C 2.234 178.217 176.117 -0.225 0.000 1.088 164 I CA 0.514 61.737 61.300 -0.127 0.000 1.357 164 I CB -0.065 37.876 38.000 -0.100 0.000 1.051 164 I HN -0.024 nan 8.210 nan 0.000 0.409 165 I N 0.687 121.073 120.570 -0.307 0.000 2.163 165 I HA -0.293 3.871 4.170 -0.011 0.000 0.243 165 I C 2.576 178.506 176.117 -0.312 0.000 1.085 165 I CA 1.903 62.979 61.300 -0.374 0.000 1.347 165 I CB -1.121 36.598 38.000 -0.468 0.000 1.044 165 I HN 0.253 nan 8.210 nan 0.000 0.408 166 L N 0.754 121.875 121.223 -0.170 0.000 2.083 166 L HA -0.218 4.115 4.340 -0.011 0.000 0.209 166 L C 2.702 179.456 176.870 -0.193 0.000 1.083 166 L CA 1.702 56.440 54.840 -0.170 0.000 0.752 166 L CB -0.586 41.444 42.059 -0.049 0.000 0.899 166 L HN 0.350 nan 8.230 nan 0.000 0.433 167 S N -0.435 115.169 115.700 -0.160 0.000 2.474 167 S HA -0.093 4.370 4.470 -0.011 0.000 0.235 167 S C 1.673 176.175 174.600 -0.163 0.000 0.997 167 S CA 0.754 58.869 58.200 -0.141 0.000 0.949 167 S CB -0.364 62.765 63.200 -0.118 0.000 0.766 167 S HN 0.443 nan 8.310 nan 0.000 0.517 168 L N 0.388 121.487 121.223 -0.207 0.000 2.607 168 L HA 0.422 4.756 4.340 -0.011 0.000 0.228 168 L C 0.048 176.859 176.870 -0.098 0.000 1.123 168 L CA -0.088 54.658 54.840 -0.156 0.000 0.890 168 L CB -0.018 41.881 42.059 -0.268 0.000 1.103 168 L HN 0.237 nan 8.230 nan 0.000 0.468 169 L N 0.505 121.592 121.223 -0.227 0.000 2.292 169 L HA 0.305 4.638 4.340 -0.011 0.000 0.284 169 L C 0.614 177.406 176.870 -0.129 0.000 1.065 169 L CA -0.368 54.304 54.840 -0.280 0.000 0.806 169 L CB 1.032 42.620 42.059 -0.784 0.000 1.175 169 L HN 0.114 nan 8.230 nan 0.000 0.431 170 R N 1.551 122.046 120.500 -0.008 0.000 2.801 170 R HA 0.023 4.356 4.340 -0.011 0.000 0.273 170 R C 1.262 177.661 176.300 0.165 0.000 1.080 170 R CA -0.208 55.922 56.100 0.050 0.000 1.197 170 R CB 0.542 30.875 30.300 0.055 0.000 1.109 170 R HN 0.506 nan 8.270 nan 0.000 0.535 171 K N 1.087 121.564 120.400 0.128 0.000 2.063 171 K HA -0.184 4.130 4.320 -0.011 0.000 0.208 171 K C 0.121 176.851 176.600 0.216 0.000 1.048 171 K CA 1.508 57.891 56.287 0.160 0.000 0.928 171 K CB 0.104 32.651 32.500 0.079 0.000 0.713 171 K HN 0.452 nan 8.250 nan 0.000 0.442 172 E N -0.379 119.909 120.200 0.146 0.000 2.175 172 E HA 0.267 4.610 4.350 -0.011 0.000 0.278 172 E C -1.180 175.509 176.600 0.149 0.000 0.969 172 E CA -0.745 55.685 56.400 0.049 0.000 0.796 172 E CB 0.631 30.334 29.700 0.004 0.000 1.104 172 E HN 0.134 nan 8.360 nan 0.000 0.395 173 F N 0.601 120.555 119.950 0.006 0.000 2.713 173 F HA 0.455 4.975 4.527 -0.012 0.000 0.311 173 F C -1.592 174.218 175.800 0.016 0.000 1.141 173 F CA -1.017 56.987 58.000 0.006 0.000 0.939 173 F CB 1.238 40.249 39.000 0.018 0.000 1.325 173 F HN 0.218 nan 8.300 nan 0.000 0.453 174 Q N 1.762 121.689 119.800 0.212 0.000 2.321 174 Q HA 0.307 4.640 4.340 -0.011 0.000 0.270 174 Q C -2.244 174.050 176.000 0.491 0.000 1.032 174 Q CA -0.855 55.076 55.803 0.212 0.000 0.784 174 Q CB 3.234 31.977 28.738 0.008 0.000 1.264 174 Q HN 0.780 nan 8.270 nan 0.000 0.448 175 Y N 3.189 123.698 120.300 0.348 0.000 2.338 175 Y HA 0.428 4.971 4.550 -0.012 0.000 0.328 175 Y C -1.913 174.038 175.900 0.086 0.000 0.965 175 Y CA -1.475 56.750 58.100 0.208 0.000 1.208 175 Y CB 0.867 39.365 38.460 0.065 0.000 1.132 175 Y HN 0.588 nan 8.280 nan 0.000 0.469 176 L N 7.667 128.882 121.223 -0.013 0.000 2.272 176 L HA 0.735 5.069 4.340 -0.011 0.000 0.289 176 L C -1.369 175.132 176.870 -0.615 0.000 1.032 176 L CA -0.536 54.057 54.840 -0.411 0.000 0.810 176 L CB 1.239 42.835 42.059 -0.771 0.000 1.205 176 L HN 0.513 nan 8.230 nan 0.000 0.422 177 V N 5.376 124.939 119.914 -0.585 0.000 2.686 177 V HA 0.887 5.000 4.120 -0.011 0.000 0.306 177 V C -0.635 175.304 176.094 -0.258 0.000 1.065 177 V CA -0.132 61.868 62.300 -0.500 0.000 0.894 177 V CB 1.840 33.234 31.823 -0.716 0.000 1.004 177 V HN 0.979 nan 8.190 nan 0.000 0.424 178 A N 6.302 129.004 122.820 -0.198 0.000 2.292 178 A HA 0.885 5.198 4.320 -0.011 0.000 0.319 178 A C -0.348 177.232 177.584 -0.006 0.000 1.206 178 A CA -0.019 51.971 52.037 -0.079 0.000 0.835 178 A CB 1.399 20.350 19.000 -0.082 0.000 1.164 178 A HN 1.885 nan 8.150 nan 0.000 0.505 179 V N 0.219 120.173 119.914 0.067 0.000 3.158 179 V HA 0.924 5.037 4.120 -0.011 0.000 0.315 179 V C -0.989 175.187 176.094 0.136 0.000 1.148 179 V CA -1.021 61.330 62.300 0.086 0.000 1.042 179 V CB 1.683 33.549 31.823 0.072 0.000 1.101 179 V HN 0.797 nan 8.190 nan 0.000 0.448 180 L N 1.519 122.847 121.223 0.175 0.000 2.436 180 L HA 0.755 5.088 4.340 -0.011 0.000 0.268 180 L C -0.268 176.826 176.870 0.373 0.000 0.974 180 L CA 0.122 55.117 54.840 0.259 0.000 0.826 180 L CB 1.965 44.183 42.059 0.264 0.000 1.291 180 L HN 1.020 nan 8.230 nan 0.000 0.406 181 S N 3.953 119.915 115.700 0.437 0.000 2.456 181 S HA 0.836 5.299 4.470 -0.011 0.000 0.316 181 S C -1.236 173.648 174.600 0.472 0.000 1.089 181 S CA -0.262 58.248 58.200 0.515 0.000 1.101 181 S CB 0.366 63.882 63.200 0.527 0.000 0.995 181 S HN 0.526 nan 8.310 nan 0.000 0.468 182 Y N 0.994 121.334 120.300 0.065 0.000 2.725 182 Y HA 0.551 5.095 4.550 -0.010 0.000 0.333 182 Y C -1.045 174.543 175.900 -0.519 0.000 1.242 182 Y CA -1.403 56.481 58.100 -0.361 0.000 1.059 182 Y CB 0.344 38.618 38.460 -0.309 0.000 1.306 182 Y HN 0.414 nan 8.280 nan 0.000 0.454 183 D N 3.654 123.787 120.400 -0.445 0.000 2.342 183 D HA 0.209 4.843 4.640 -0.011 0.000 0.260 183 D C -1.624 174.590 176.300 -0.143 0.000 1.278 183 D CA -2.387 51.465 54.000 -0.247 0.000 0.910 183 D CB 1.257 41.986 40.800 -0.119 0.000 1.079 183 D HN 0.422 nan 8.370 nan 0.000 0.496 184 P HA -0.139 nan 4.420 nan 0.000 0.225 184 P C 1.119 178.426 177.300 0.012 0.000 1.148 184 P CA 0.976 63.968 63.100 -0.179 0.000 0.779 184 P CB -0.094 31.506 31.700 -0.168 0.000 0.780 185 T N -3.123 111.429 114.554 -0.004 0.000 2.995 185 T HA 0.005 4.348 4.350 -0.011 0.000 0.269 185 T C 1.562 176.287 174.700 0.041 0.000 1.091 185 T CA 0.696 62.808 62.100 0.020 0.000 1.128 185 T CB -0.472 68.403 68.868 0.012 0.000 0.891 185 T HN 0.022 nan 8.240 nan 0.000 0.492 186 K N 0.702 121.141 120.400 0.065 0.000 2.426 186 K HA 0.139 4.452 4.320 -0.011 0.000 0.193 186 K C 0.330 176.997 176.600 0.111 0.000 1.028 186 K CA 0.221 56.547 56.287 0.065 0.000 1.047 186 K CB -0.010 32.508 32.500 0.029 0.000 0.821 186 K HN 0.694 nan 8.250 nan 0.000 0.513 187 H N -0.893 118.164 119.070 -0.022 0.000 3.137 187 H HA 0.320 4.870 4.556 -0.011 0.000 0.336 187 H C -1.694 173.581 175.328 -0.089 0.000 1.055 187 H CA -0.449 55.510 56.048 -0.148 0.000 1.349 187 H CB 1.621 31.114 29.762 -0.448 0.000 1.939 187 H HN 0.000 nan 8.280 nan 0.000 0.487 188 A N 3.571 126.141 122.820 -0.416 0.000 2.362 188 A HA 0.514 4.827 4.320 -0.011 0.000 0.276 188 A C 0.856 177.931 177.584 -0.848 0.000 1.153 188 A CA 0.314 52.111 52.037 -0.400 0.000 0.813 188 A CB 0.503 19.371 19.000 -0.222 0.000 1.081 188 A HN 0.752 nan 8.150 nan 0.000 0.507 189 G N 2.135 110.482 108.800 -0.755 0.000 2.611 189 G HA2 0.488 4.441 3.960 -0.011 0.000 0.273 189 G HA3 0.488 4.441 3.960 -0.011 0.000 0.273 189 G C -2.342 171.856 174.900 -1.168 0.000 1.305 189 G CA -1.020 43.322 45.100 -1.265 0.000 1.010 189 G HN 0.603 nan 8.290 nan 0.000 0.509 190 P HA 0.248 nan 4.420 nan 0.000 0.274 190 P C -2.456 174.591 177.300 -0.423 0.000 1.237 190 P CA -1.184 61.436 63.100 -0.800 0.000 0.793 190 P CB 0.401 32.020 31.700 -0.136 0.000 0.977 191 P HA 0.180 nan 4.420 nan 0.000 0.271 191 P C -0.594 176.611 177.300 -0.160 0.000 1.216 191 P CA 0.185 63.196 63.100 -0.148 0.000 0.776 191 P CB 0.270 31.946 31.700 -0.040 0.000 0.881 192 F N 0.885 120.920 119.950 0.142 0.000 2.371 192 F HA 0.181 4.702 4.527 -0.010 0.000 0.329 192 F C 1.071 176.988 175.800 0.196 0.000 1.107 192 F CA -0.469 57.629 58.000 0.162 0.000 1.137 192 F CB 0.224 39.288 39.000 0.106 0.000 1.214 192 F HN 0.287 nan 8.300 nan 0.000 0.536 193 Y N 2.602 122.942 120.300 0.066 0.000 2.587 193 Y HA 0.405 4.948 4.550 -0.012 0.000 0.344 193 Y C -0.760 175.145 175.900 0.008 0.000 1.061 193 Y CA -0.878 57.092 58.100 -0.218 0.000 1.370 193 Y CB 0.003 38.127 38.460 -0.561 0.000 1.163 193 Y HN 0.228 nan 8.280 nan 0.000 0.527 194 V N 10.271 130.023 119.914 -0.269 0.000 2.325 194 V HA 0.320 4.433 4.120 -0.011 0.000 0.280 194 V C -2.093 173.762 176.094 -0.398 0.000 1.016 194 V CA -1.740 60.381 62.300 -0.298 0.000 0.818 194 V CB 0.976 32.745 31.823 -0.091 0.000 1.019 194 V HN 0.698 nan 8.190 nan 0.000 0.434 195 P HA 0.252 nan 4.420 nan 0.000 0.274 195 P C 0.922 178.123 177.300 -0.166 0.000 1.256 195 P CA -0.195 62.711 63.100 -0.324 0.000 0.795 195 P CB 1.100 32.615 31.700 -0.308 0.000 1.038 196 S N 0.806 116.460 115.700 -0.076 0.000 2.387 196 S HA -0.194 4.269 4.470 -0.011 0.000 0.230 196 S C 2.026 176.548 174.600 -0.130 0.000 1.035 196 S CA 1.808 59.938 58.200 -0.117 0.000 1.014 196 S CB -1.076 62.132 63.200 0.014 0.000 0.836 196 S HN 0.663 nan 8.310 nan 0.000 0.466 197 A N 1.229 123.999 122.820 -0.083 0.000 1.940 197 A HA -0.188 4.125 4.320 -0.011 0.000 0.219 197 A C 2.066 179.598 177.584 -0.087 0.000 1.176 197 A CA 2.006 54.002 52.037 -0.069 0.000 0.631 197 A CB -0.561 18.411 19.000 -0.046 0.000 0.814 197 A HN 0.481 nan 8.150 nan 0.000 0.446 198 E N -0.530 119.601 120.200 -0.114 0.000 2.072 198 E HA -0.094 4.249 4.350 -0.011 0.000 0.190 198 E C 1.756 178.285 176.600 -0.119 0.000 0.982 198 E CA 0.909 57.245 56.400 -0.106 0.000 0.803 198 E CB -0.378 29.257 29.700 -0.108 0.000 0.755 198 E HN 0.367 nan 8.360 nan 0.000 0.453 199 L N 1.254 122.395 121.223 -0.137 0.000 2.042 199 L HA -0.140 4.193 4.340 -0.011 0.000 0.210 199 L C 2.306 179.160 176.870 -0.027 0.000 1.076 199 L CA 2.003 56.796 54.840 -0.079 0.000 0.749 199 L CB -0.544 41.361 42.059 -0.258 0.000 0.893 199 L HN 0.106 nan 8.230 nan 0.000 0.432 200 K N -0.705 119.641 120.400 -0.088 0.000 2.057 200 K HA -0.252 4.061 4.320 -0.011 0.000 0.207 200 K C 2.425 179.003 176.600 -0.038 0.000 1.049 200 K CA 1.615 57.876 56.287 -0.043 0.000 0.931 200 K CB -0.189 32.281 32.500 -0.050 0.000 0.714 200 K HN 0.266 nan 8.250 nan 0.000 0.440 201 R N 0.605 121.064 120.500 -0.069 0.000 2.091 201 R HA -0.108 4.225 4.340 -0.011 0.000 0.238 201 R C 2.348 178.567 176.300 -0.135 0.000 1.136 201 R CA 1.450 57.502 56.100 -0.080 0.000 0.959 201 R CB -0.192 30.062 30.300 -0.076 0.000 0.856 201 R HN 0.231 nan 8.270 nan 0.000 0.437 202 L N -1.050 120.032 121.223 -0.234 0.000 2.109 202 L HA -0.056 4.277 4.340 -0.011 0.000 0.207 202 L C 1.396 177.877 176.870 -0.648 0.000 1.086 202 L CA 1.168 55.695 54.840 -0.521 0.000 0.760 202 L CB -0.031 41.540 42.059 -0.814 0.000 0.910 202 L HN 0.206 nan 8.230 nan 0.000 0.437 203 F N -2.105 117.848 119.950 0.005 0.000 2.784 203 F HA 0.249 4.769 4.527 -0.011 0.000 0.323 203 F C 2.207 178.030 175.800 0.037 0.000 1.085 203 F CA 0.149 58.171 58.000 0.036 0.000 1.196 203 F CB -0.125 38.923 39.000 0.082 0.000 1.053 203 F HN -0.115 nan 8.300 nan 0.000 0.578 204 G N 0.081 108.967 108.800 0.144 0.000 2.432 204 G HA2 -0.195 3.758 3.960 -0.011 0.000 0.219 204 G HA3 -0.195 3.758 3.960 -0.011 0.000 0.219 204 G C 1.632 176.584 174.900 0.087 0.000 1.135 204 G CA 1.705 46.864 45.100 0.099 0.000 0.767 204 G HN 0.227 nan 8.290 nan 0.000 0.550 205 T N 0.395 114.991 114.554 0.070 0.000 2.821 205 T HA -0.020 4.323 4.350 -0.011 0.000 0.267 205 T C 2.256 177.006 174.700 0.083 0.000 1.046 205 T CA 1.455 63.589 62.100 0.057 0.000 1.139 205 T CB -0.052 68.834 68.868 0.031 0.000 0.871 205 T HN 0.207 nan 8.240 nan 0.000 0.454 206 K N -0.461 120.013 120.400 0.123 0.000 2.354 206 K HA 0.258 4.572 4.320 -0.011 0.000 0.194 206 K C -0.066 176.675 176.600 0.234 0.000 1.038 206 K CA 0.091 56.472 56.287 0.155 0.000 1.052 206 K CB 0.511 33.097 32.500 0.142 0.000 0.861 206 K HN 0.284 nan 8.250 nan 0.000 0.535 207 C N 0.226 119.670 119.300 0.240 0.000 2.563 207 C HA 0.518 4.971 4.460 -0.011 0.000 0.314 207 C C -0.002 175.076 174.990 0.148 0.000 1.199 207 C CA -1.444 57.733 59.018 0.266 0.000 1.564 207 C CB 1.766 29.719 27.740 0.355 0.000 2.173 207 C HN 0.171 nan 8.230 nan 0.000 0.485 208 S N 2.266 118.018 115.700 0.086 0.000 2.576 208 S HA 0.525 4.988 4.470 -0.011 0.000 0.276 208 S C -0.340 174.299 174.600 0.065 0.000 1.339 208 S CA -0.108 58.122 58.200 0.051 0.000 1.039 208 S CB 0.254 63.458 63.200 0.006 0.000 0.902 208 S HN 0.648 nan 8.310 nan 0.000 0.516 209 M N 2.559 122.200 119.600 0.068 0.000 2.327 209 M HA 0.387 4.860 4.480 -0.011 0.000 0.298 209 M C -0.664 175.707 176.300 0.118 0.000 1.065 209 M CA -0.314 55.044 55.300 0.096 0.000 0.916 209 M CB 2.088 34.735 32.600 0.080 0.000 1.630 209 M HN 0.605 nan 8.290 nan 0.000 0.442 210 Q N 2.286 122.163 119.800 0.128 0.000 2.310 210 Q HA 0.387 4.720 4.340 -0.011 0.000 0.270 210 Q C -1.541 174.446 176.000 -0.021 0.000 1.025 210 Q CA -0.571 55.267 55.803 0.058 0.000 0.772 210 Q CB 2.453 31.193 28.738 0.004 0.000 1.253 210 Q HN 0.950 nan 8.270 nan 0.000 0.450 211 C N 6.066 125.275 119.300 -0.151 0.000 2.555 211 C HA 0.273 4.727 4.460 -0.011 0.000 0.385 211 C C 1.409 176.182 174.990 -0.362 0.000 1.296 211 C CA -0.331 58.340 59.018 -0.579 0.000 1.757 211 C CB -1.080 26.321 27.740 -0.565 0.000 2.445 211 C HN 1.044 nan 8.230 nan 0.000 0.571 212 L N 3.390 124.363 121.223 -0.417 0.000 2.307 212 L HA 0.296 4.629 4.340 -0.011 0.000 0.211 212 L C 1.026 177.726 176.870 -0.282 0.000 1.099 212 L CA 0.800 55.431 54.840 -0.348 0.000 0.816 212 L CB -0.197 41.516 42.059 -0.576 0.000 0.952 212 L HN 0.781 nan 8.230 nan 0.000 0.455 213 E N -0.143 119.876 120.200 -0.302 0.000 2.431 213 E HA 0.120 4.463 4.350 -0.011 0.000 0.287 213 E C -1.500 175.014 176.600 -0.144 0.000 1.032 213 E CA -0.385 55.924 56.400 -0.152 0.000 0.839 213 E CB 1.726 31.399 29.700 -0.045 0.000 1.218 213 E HN 0.044 nan 8.360 nan 0.000 0.424 214 E N 3.226 123.388 120.200 -0.064 0.000 2.210 214 E HA 0.560 4.904 4.350 -0.011 0.000 0.266 214 E C -1.326 175.320 176.600 0.076 0.000 0.883 214 E CA -0.852 55.547 56.400 -0.002 0.000 0.761 214 E CB 1.857 31.543 29.700 -0.024 0.000 1.156 214 E HN 0.328 nan 8.360 nan 0.000 0.412 215 V N 0.976 120.973 119.914 0.138 0.000 2.876 215 V HA 0.446 4.559 4.120 -0.011 0.000 0.312 215 V C -0.528 175.708 176.094 0.236 0.000 1.085 215 V CA -1.099 61.296 62.300 0.157 0.000 0.945 215 V CB 1.806 33.679 31.823 0.084 0.000 1.017 215 V HN 0.722 nan 8.190 nan 0.000 0.428 216 D N 3.061 123.572 120.400 0.184 0.000 2.344 216 D HA 0.501 5.134 4.640 -0.011 0.000 0.253 216 D C 0.837 177.117 176.300 -0.034 0.000 1.255 216 D CA 0.585 54.575 54.000 -0.017 0.000 0.894 216 D CB 1.671 42.459 40.800 -0.020 0.000 1.067 216 D HN 0.907 nan 8.370 nan 0.000 0.492 217 A N 4.600 127.387 122.820 -0.056 0.000 2.195 217 A HA 0.062 4.375 4.320 -0.011 0.000 0.210 217 A C 0.989 178.608 177.584 0.058 0.000 1.165 217 A CA -0.260 51.802 52.037 0.041 0.000 0.806 217 A CB -0.069 18.973 19.000 0.070 0.000 0.847 217 A HN 0.524 nan 8.150 nan 0.000 0.482 218 L N 1.514 122.707 121.223 -0.050 0.000 2.578 218 L HA 0.078 4.411 4.340 -0.011 0.000 0.279 218 L C 0.771 177.629 176.870 -0.019 0.000 1.227 218 L CA 1.234 56.053 54.840 -0.034 0.000 0.900 218 L CB -0.057 41.944 42.059 -0.096 0.000 1.144 218 L HN 0.712 nan 8.230 nan 0.000 0.496 219 E N 2.613 122.799 120.200 -0.023 0.000 4.376 219 E HA 0.221 4.564 4.350 -0.011 0.000 0.150 219 E C -0.336 176.207 176.600 -0.095 0.000 1.280 219 E CA -0.419 55.945 56.400 -0.060 0.000 0.734 219 E CB 0.434 30.089 29.700 -0.075 0.000 2.480 219 E HN 0.266 nan 8.360 nan 0.000 0.601 220 E N -0.764 119.347 120.200 -0.149 0.000 2.703 220 E HA 0.276 4.619 4.350 -0.011 0.000 0.214 220 E C 1.252 177.697 176.600 -0.259 0.000 0.944 220 E CA 0.066 56.362 56.400 -0.173 0.000 1.299 220 E CB 0.576 30.196 29.700 -0.133 0.000 1.189 220 E HN 0.299 nan 8.360 nan 0.000 0.597 221 R N -0.900 119.388 120.500 -0.352 0.000 2.161 221 R HA 0.108 4.442 4.340 -0.011 0.000 0.213 221 R C 0.872 176.771 176.300 -0.669 0.000 1.055 221 R CA 1.167 56.971 56.100 -0.493 0.000 0.996 221 R CB 0.079 30.040 30.300 -0.565 0.000 0.901 221 R HN 0.331 nan 8.270 nan 0.000 0.456 222 H N -1.391 117.422 119.070 -0.428 0.000 2.729 222 H HA 0.162 4.713 4.556 -0.009 0.000 0.263 222 H C 1.124 176.085 175.328 -0.611 0.000 0.961 222 H CA 0.009 55.611 56.048 -0.743 0.000 1.217 222 H CB 0.598 30.159 29.762 -0.337 0.000 1.447 222 H HN -0.140 nan 8.280 nan 0.000 0.496 223 K N 1.310 121.554 120.400 -0.260 0.000 2.611 223 K HA 0.099 4.412 4.320 -0.011 0.000 0.193 223 K C 1.637 178.112 176.600 -0.209 0.000 1.026 223 K CA 0.316 56.499 56.287 -0.173 0.000 1.063 223 K CB 0.118 32.548 32.500 -0.117 0.000 0.839 223 K HN 0.282 nan 8.250 nan 0.000 0.505 224 A N 0.323 122.928 122.820 -0.358 0.000 1.929 224 A HA -0.120 4.193 4.320 -0.011 0.000 0.216 224 A C 1.282 178.750 177.584 -0.193 0.000 1.176 224 A CA 0.672 52.524 52.037 -0.309 0.000 0.628 224 A CB -0.483 18.264 19.000 -0.422 0.000 0.816 224 A HN 0.473 nan 8.150 nan 0.000 0.444 225 W N -0.583 120.592 121.300 -0.209 0.000 2.421 225 W HA 0.173 4.829 4.660 -0.006 0.000 0.270 225 W C 1.557 177.955 176.519 -0.201 0.000 1.233 225 W CA 1.025 58.190 57.345 -0.300 0.000 1.226 225 W CB -1.173 27.895 29.460 -0.654 0.000 1.121 225 W HN 0.642 nan 8.180 nan 0.000 0.579 226 G N 1.022 109.837 108.800 0.024 0.000 2.289 226 G HA2 -0.272 3.681 3.960 -0.011 0.000 0.280 226 G HA3 -0.272 3.681 3.960 -0.011 0.000 0.280 226 G C -0.290 174.604 174.900 -0.010 0.000 1.089 226 G CA -0.300 44.799 45.100 -0.001 0.000 0.939 226 G HN 0.146 nan 8.290 nan 0.000 0.499 227 L N 0.185 121.389 121.223 -0.031 0.000 2.334 227 L HA 0.377 4.710 4.340 -0.011 0.000 0.277 227 L C 1.531 178.362 176.870 -0.066 0.000 1.075 227 L CA -0.692 54.098 54.840 -0.083 0.000 0.804 227 L CB 0.981 42.956 42.059 -0.140 0.000 1.174 227 L HN 0.300 nan 8.230 nan 0.000 0.438 228 D N 1.023 121.387 120.400 -0.060 0.000 2.183 228 D HA -0.122 4.511 4.640 -0.011 0.000 0.203 228 D C -0.060 176.317 176.300 0.128 0.000 0.969 228 D CA 1.264 55.298 54.000 0.056 0.000 0.842 228 D CB -0.139 40.757 40.800 0.160 0.000 0.957 228 D HN 0.450 nan 8.370 nan 0.000 0.484 229 Y N -2.221 118.078 120.300 -0.002 0.000 2.609 229 Y HA 0.630 5.173 4.550 -0.011 0.000 0.336 229 Y C -1.821 174.029 175.900 -0.083 0.000 1.129 229 Y CA -1.921 56.129 58.100 -0.085 0.000 1.040 229 Y CB 1.309 39.776 38.460 0.012 0.000 1.310 229 Y HN -0.110 nan 8.280 nan 0.000 0.460 230 L N 3.252 124.381 121.223 -0.157 0.000 2.661 230 L HA 0.641 4.975 4.340 -0.011 0.000 0.263 230 L C -2.475 174.254 176.870 -0.234 0.000 0.956 230 L CA -0.587 54.201 54.840 -0.087 0.000 0.918 230 L CB 1.075 43.085 42.059 -0.081 0.000 1.280 230 L HN 0.640 nan 8.230 nan 0.000 0.416 231 F N 2.467 122.556 119.950 0.231 0.000 2.495 231 F HA 0.582 5.104 4.527 -0.010 0.000 0.327 231 F C 0.306 176.188 175.800 0.137 0.000 1.103 231 F CA -0.508 57.589 58.000 0.163 0.000 0.949 231 F CB 1.967 41.061 39.000 0.156 0.000 1.142 231 F HN 0.444 nan 8.300 nan 0.000 0.457 232 E N 3.345 123.700 120.200 0.258 0.000 2.175 232 E HA 0.401 4.744 4.350 -0.011 0.000 0.278 232 E C -1.220 175.456 176.600 0.127 0.000 0.969 232 E CA -0.720 55.779 56.400 0.165 0.000 0.796 232 E CB 0.982 30.741 29.700 0.099 0.000 1.104 232 E HN 0.538 nan 8.360 nan 0.000 0.395 233 K N 3.481 123.939 120.400 0.097 0.000 2.316 233 K HA 0.420 4.733 4.320 -0.011 0.000 0.251 233 K C -1.249 175.311 176.600 -0.067 0.000 0.934 233 K CA -1.095 55.184 56.287 -0.013 0.000 0.802 233 K CB 1.845 34.351 32.500 0.010 0.000 1.171 233 K HN 0.318 nan 8.250 nan 0.000 0.426 234 L N 2.949 124.030 121.223 -0.237 0.000 2.333 234 L HA 0.432 4.766 4.340 -0.011 0.000 0.280 234 L C -1.677 174.946 176.870 -0.413 0.000 1.004 234 L CA -0.361 54.333 54.840 -0.244 0.000 0.820 234 L CB 0.665 42.570 42.059 -0.258 0.000 1.247 234 L HN 0.468 nan 8.230 nan 0.000 0.416 235 Y N 4.541 124.701 120.300 -0.233 0.000 2.446 235 Y HA 0.628 5.171 4.550 -0.011 0.000 0.338 235 Y C -0.620 175.127 175.900 -0.253 0.000 1.055 235 Y CA -0.631 57.338 58.100 -0.218 0.000 1.101 235 Y CB 2.027 40.367 38.460 -0.200 0.000 1.221 235 Y HN 0.494 nan 8.280 nan 0.000 0.460 236 L N 3.990 125.192 121.223 -0.036 0.000 2.298 236 L HA 0.578 4.911 4.340 -0.011 0.000 0.284 236 L C -1.778 175.103 176.870 0.018 0.000 1.013 236 L CA -0.587 54.237 54.840 -0.027 0.000 0.824 236 L CB 0.654 42.711 42.059 -0.003 0.000 1.221 236 L HN 0.463 nan 8.230 nan 0.000 0.418 237 L N 4.658 125.895 121.223 0.022 0.000 2.317 237 L HA 0.812 5.145 4.340 -0.011 0.000 0.281 237 L C 0.408 177.363 176.870 0.143 0.000 1.024 237 L CA 0.024 54.927 54.840 0.106 0.000 0.810 237 L CB 1.919 44.061 42.059 0.139 0.000 1.240 237 L HN 0.829 nan 8.230 nan 0.000 0.427 238 T N -1.828 112.701 114.554 -0.042 0.000 2.804 238 T HA 0.568 4.911 4.350 -0.011 0.000 0.290 238 T C -0.716 173.619 174.700 -0.608 0.000 1.099 238 T CA -1.099 60.704 62.100 -0.494 0.000 1.011 238 T CB 1.274 69.969 68.868 -0.287 0.000 1.291 238 T HN 0.437 nan 8.240 nan 0.000 0.523 239 E N 1.059 120.744 120.200 -0.858 0.000 2.452 239 E HA 0.142 4.485 4.350 -0.011 0.000 0.261 239 E C -0.205 176.333 176.600 -0.103 0.000 0.987 239 E CA -0.212 55.969 56.400 -0.365 0.000 0.926 239 E CB 0.802 30.352 29.700 -0.250 0.000 0.934 239 E HN 0.709 nan 8.360 nan 0.000 0.452 240 K N 0.000 120.416 120.400 0.026 0.000 2.780 240 K HA 0.000 4.313 4.320 -0.011 0.000 0.191 240 K CA 0.000 56.308 56.287 0.036 0.000 0.838 240 K CB 0.000 32.544 32.500 0.074 0.000 1.064 240 K HN 0.000 nan 8.250 nan 0.000 0.543