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 1d4f_1_B DATA FIRST_RESID 2 DATA SEQUENCE DKLPYKVADI GLAAWGRKAL DIAENEMPGL MRMREMYSAS KPLKGARIAG DATA SEQUENCE CLHMTVETAV LIETLVALGA EVRWSSCNIF STQDHAAAAI AKAGIPVFAW DATA SEQUENCE KGETDEEYLW CIEQTLHFKD GPLNMILDDG GDLTNLIHTK HPQLLSGIRG DATA SEQUENCE ISEETTTGVH NLYKMMANGI LKVPAINVND SVTKSKFDNL YGCRESLIDG DATA SEQUENCE IKRATDVMIA GKVAVVAGYG DVGKGCAQAL RGFGARVIIT EIEPINALQA DATA SEQUENCE AMEGYEVTTM DEACKEGNIF VTTTGCVDII LGRHFEQMKD DAIVCNIGHF DATA SEQUENCE DVEIDVKWLN ENAVEKVNIK PQVDRYLLKN GHRIILLAEG RLVNLGCAMG DATA SEQUENCE HPSFVMSNSF TNQVMAQIEL WTHPDKYPVG VHFLPKKLDE AVAEAHLGKL DATA SEQUENCE NVKLTKLTEK QAQYLGMPIN GPFKPDHYRY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.311 176.300 0.019 0.000 2.045 2 D CA 0.000 54.005 54.000 0.009 0.000 0.868 2 D CB 0.000 40.801 40.800 0.002 0.000 0.688 3 K N 1.226 121.634 120.400 0.013 0.000 2.339 3 K HA 0.125 4.444 4.320 -0.003 0.000 0.260 3 K C -0.199 176.430 176.600 0.049 0.000 0.989 3 K CA 0.162 56.462 56.287 0.022 0.000 0.888 3 K CB 0.114 32.602 32.500 -0.019 0.000 0.983 3 K HN 0.263 nan 8.250 nan 0.000 0.515 4 L N 3.363 124.649 121.223 0.105 0.000 2.350 4 L HA 0.205 4.544 4.340 -0.003 0.000 0.275 4 L C -1.250 175.733 176.870 0.189 0.000 1.099 4 L CA -1.579 53.353 54.840 0.152 0.000 0.808 4 L CB 1.193 43.452 42.059 0.333 0.000 1.149 4 L HN 0.651 nan 8.230 nan 0.000 0.442 5 P HA -0.031 nan 4.420 nan 0.000 0.236 5 P C -0.942 176.293 177.300 -0.109 0.000 1.177 5 P CA 0.794 63.872 63.100 -0.036 0.000 0.773 5 P CB 0.229 31.842 31.700 -0.144 0.000 0.878 6 Y N -3.152 116.973 120.300 -0.291 0.000 2.948 6 Y HA 0.586 5.134 4.550 -0.003 0.000 0.407 6 Y C -2.027 173.622 175.900 -0.418 0.000 1.115 6 Y CA -2.388 55.126 58.100 -0.976 0.000 1.357 6 Y CB -0.230 37.885 38.460 -0.574 0.000 1.560 6 Y HN -0.234 nan 8.280 nan 0.000 0.517 7 K N 2.518 122.960 120.400 0.069 0.000 2.668 7 K HA 0.718 5.037 4.320 -0.003 0.000 0.246 7 K C -1.874 174.894 176.600 0.279 0.000 0.976 7 K CA -0.174 56.303 56.287 0.317 0.000 0.902 7 K CB 1.564 34.409 32.500 0.575 0.000 1.172 7 K HN 1.318 nan 8.250 nan 0.000 0.452 8 V N 0.742 120.754 119.914 0.164 0.000 3.126 8 V HA 0.826 4.944 4.120 -0.003 0.000 0.314 8 V C 0.937 176.999 176.094 -0.053 0.000 1.138 8 V CA -0.171 62.185 62.300 0.094 0.000 1.034 8 V CB 1.447 33.261 31.823 -0.015 0.000 1.075 8 V HN 0.648 nan 8.190 nan 0.000 0.442 9 A N 0.395 123.224 122.820 0.015 0.000 1.898 9 A HA 0.110 4.428 4.320 -0.003 0.000 0.216 9 A C 0.922 178.493 177.584 -0.023 0.000 1.181 9 A CA 2.110 54.121 52.037 -0.042 0.000 0.620 9 A CB -0.452 18.608 19.000 0.100 0.000 0.819 9 A HN 1.145 nan 8.150 nan 0.000 0.442 10 D N -2.138 118.269 120.400 0.012 0.000 2.318 10 D HA 0.184 4.822 4.640 -0.003 0.000 0.233 10 D C 0.083 176.391 176.300 0.013 0.000 1.348 10 D CA -0.547 53.464 54.000 0.018 0.000 0.983 10 D CB 0.173 40.994 40.800 0.035 0.000 1.416 10 D HN -0.007 nan 8.370 nan 0.000 0.558 11 I N 2.707 123.282 120.570 0.008 0.000 2.623 11 I HA -0.019 4.150 4.170 -0.003 0.000 0.261 11 I C 2.007 178.126 176.117 0.003 0.000 1.204 11 I CA 1.827 63.115 61.300 -0.020 0.000 1.444 11 I CB 0.194 38.202 38.000 0.013 0.000 1.094 11 I HN 0.546 nan 8.210 nan 0.000 0.451 12 G N -0.096 108.721 108.800 0.028 0.000 2.559 12 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.216 12 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.216 12 G C 1.277 176.219 174.900 0.070 0.000 1.126 12 G CA 0.126 45.253 45.100 0.046 0.000 0.778 12 G HN 0.319 nan 8.290 nan 0.000 0.543 13 L N 0.976 122.238 121.223 0.064 0.000 2.599 13 L HA 0.352 4.690 4.340 -0.003 0.000 0.230 13 L C 2.708 179.610 176.870 0.053 0.000 1.141 13 L CA 0.202 55.099 54.840 0.095 0.000 0.877 13 L CB -0.667 41.425 42.059 0.055 0.000 1.009 13 L HN 0.249 nan 8.230 nan 0.000 0.447 14 A N 0.108 122.940 122.820 0.019 0.000 1.841 14 A HA -0.200 4.118 4.320 -0.003 0.000 0.216 14 A C 2.573 180.174 177.584 0.028 0.000 1.199 14 A CA 1.890 53.917 52.037 -0.016 0.000 0.621 14 A CB -0.864 18.118 19.000 -0.029 0.000 0.835 14 A HN 0.386 nan 8.150 nan 0.000 0.445 15 A N -1.194 121.671 122.820 0.075 0.000 1.894 15 A HA -0.311 4.007 4.320 -0.003 0.000 0.220 15 A C 2.042 179.741 177.584 0.192 0.000 1.237 15 A CA 2.451 54.554 52.037 0.110 0.000 0.660 15 A CB -1.340 17.728 19.000 0.115 0.000 0.835 15 A HN 1.142 nan 8.150 nan 0.000 0.461 16 W N 0.862 122.191 121.300 0.048 0.000 2.388 16 W HA 0.037 4.696 4.660 -0.001 0.000 0.294 16 W C 2.120 178.705 176.519 0.110 0.000 1.212 16 W CA 1.383 58.776 57.345 0.081 0.000 1.271 16 W CB -1.053 28.466 29.460 0.097 0.000 1.126 16 W HN 0.245 nan 8.180 nan 0.000 0.535 17 G N 0.911 109.648 108.800 -0.105 0.000 2.446 17 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.217 17 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.217 17 G C 1.620 176.401 174.900 -0.199 0.000 1.168 17 G CA 1.420 46.277 45.100 -0.404 0.000 0.771 17 G HN 0.249 nan 8.290 nan 0.000 0.551 18 R N 0.943 121.398 120.500 -0.075 0.000 2.105 18 R HA -0.010 4.328 4.340 -0.003 0.000 0.239 18 R C 2.362 178.671 176.300 0.015 0.000 1.135 18 R CA 1.713 57.790 56.100 -0.038 0.000 0.967 18 R CB -0.549 29.744 30.300 -0.012 0.000 0.861 18 R HN 0.369 nan 8.270 nan 0.000 0.442 19 K N -0.736 119.722 120.400 0.096 0.000 2.057 19 K HA -0.040 4.278 4.320 -0.003 0.000 0.207 19 K C 1.926 178.601 176.600 0.125 0.000 1.049 19 K CA 1.422 57.789 56.287 0.134 0.000 0.931 19 K CB -0.180 32.454 32.500 0.223 0.000 0.714 19 K HN 0.282 nan 8.250 nan 0.000 0.440 20 A N 0.936 123.840 122.820 0.139 0.000 1.969 20 A HA -0.082 4.236 4.320 -0.003 0.000 0.218 20 A C 2.000 179.585 177.584 0.002 0.000 1.169 20 A CA 1.045 53.141 52.037 0.098 0.000 0.635 20 A CB -0.373 18.664 19.000 0.063 0.000 0.810 20 A HN 0.172 nan 8.150 nan 0.000 0.445 21 L N -0.754 120.438 121.223 -0.051 0.000 2.156 21 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 21 L C 1.920 178.780 176.870 -0.017 0.000 1.095 21 L CA 0.987 55.792 54.840 -0.059 0.000 0.770 21 L CB -0.398 41.604 42.059 -0.094 0.000 0.914 21 L HN 0.306 nan 8.230 nan 0.000 0.439 22 D N 0.291 120.692 120.400 0.002 0.000 2.097 22 D HA -0.142 4.496 4.640 -0.003 0.000 0.197 22 D C 2.298 178.611 176.300 0.022 0.000 0.984 22 D CA 1.270 55.278 54.000 0.012 0.000 0.826 22 D CB 0.046 40.859 40.800 0.021 0.000 0.973 22 D HN 0.269 nan 8.370 nan 0.000 0.460 23 I N 1.240 121.832 120.570 0.036 0.000 2.226 23 I HA -0.231 3.937 4.170 -0.003 0.000 0.245 23 I C 2.537 178.677 176.117 0.039 0.000 1.100 23 I CA 0.926 62.251 61.300 0.041 0.000 1.374 23 I CB -0.505 37.531 38.000 0.060 0.000 1.057 23 I HN -0.096 nan 8.210 nan 0.000 0.413 24 A N 0.858 123.700 122.820 0.036 0.000 1.933 24 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 24 A C 2.174 179.783 177.584 0.040 0.000 1.175 24 A CA 1.656 53.715 52.037 0.038 0.000 0.628 24 A CB -0.644 18.368 19.000 0.021 0.000 0.814 24 A HN 0.467 nan 8.150 nan 0.000 0.444 25 E N -0.375 119.841 120.200 0.027 0.000 2.171 25 E HA -0.227 4.122 4.350 -0.003 0.000 0.197 25 E C 1.818 178.440 176.600 0.036 0.000 0.997 25 E CA 1.219 57.635 56.400 0.027 0.000 0.810 25 E CB -0.315 29.392 29.700 0.012 0.000 0.738 25 E HN 0.769 nan 8.360 nan 0.000 0.467 26 N N 0.239 118.961 118.700 0.037 0.000 2.381 26 N HA -0.135 4.603 4.740 -0.003 0.000 0.182 26 N C 1.297 176.846 175.510 0.064 0.000 1.025 26 N CA 0.453 53.526 53.050 0.038 0.000 0.888 26 N CB 0.268 38.771 38.487 0.027 0.000 0.965 26 N HN 0.085 nan 8.380 nan 0.000 0.438 27 E N -0.165 120.089 120.200 0.090 0.000 2.474 27 E HA 0.099 4.447 4.350 -0.003 0.000 0.195 27 E C -0.200 176.553 176.600 0.255 0.000 1.039 27 E CA 0.141 56.642 56.400 0.168 0.000 0.881 27 E CB 0.503 30.289 29.700 0.142 0.000 0.970 27 E HN 0.421 nan 8.360 nan 0.000 0.486 28 M N 0.998 120.685 119.600 0.145 0.000 2.999 28 M HA 0.213 4.691 4.480 -0.003 0.000 0.206 28 M C -2.057 174.272 176.300 0.048 0.000 1.111 28 M CA -1.671 53.694 55.300 0.108 0.000 0.946 28 M CB 1.083 33.724 32.600 0.068 0.000 1.330 28 M HN -0.236 nan 8.290 nan 0.000 0.533 29 P HA -0.127 nan 4.420 nan 0.000 0.220 29 P C 1.425 178.546 177.300 -0.297 0.000 1.144 29 P CA 1.291 64.320 63.100 -0.118 0.000 0.800 29 P CB 0.172 31.811 31.700 -0.101 0.000 0.772 30 G N -0.481 108.089 108.800 -0.383 0.000 2.404 30 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.213 30 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.213 30 G C 1.484 176.357 174.900 -0.045 0.000 1.189 30 G CA 0.180 45.108 45.100 -0.288 0.000 0.796 30 G HN 0.208 nan 8.290 nan 0.000 0.532 31 L N 0.344 121.587 121.223 0.033 0.000 2.083 31 L HA -0.074 4.264 4.340 -0.003 0.000 0.209 31 L C 3.000 179.884 176.870 0.023 0.000 1.083 31 L CA 0.703 55.580 54.840 0.061 0.000 0.752 31 L CB -0.276 41.844 42.059 0.102 0.000 0.899 31 L HN 0.165 nan 8.230 nan 0.000 0.433 32 M N -0.900 118.697 119.600 -0.004 0.000 2.229 32 M HA -0.155 4.324 4.480 -0.003 0.000 0.264 32 M C 2.280 178.557 176.300 -0.038 0.000 1.063 32 M CA 1.353 56.642 55.300 -0.017 0.000 1.114 32 M CB -1.307 31.281 32.600 -0.021 0.000 1.387 32 M HN 0.099 nan 8.290 nan 0.000 0.420 33 R N 0.650 121.114 120.500 -0.060 0.000 2.115 33 R HA 0.005 4.343 4.340 -0.003 0.000 0.230 33 R C 1.758 178.012 176.300 -0.078 0.000 1.111 33 R CA 1.245 57.296 56.100 -0.081 0.000 0.976 33 R CB -0.436 29.803 30.300 -0.102 0.000 0.870 33 R HN 0.211 nan 8.270 nan 0.000 0.445 34 M N -0.138 119.457 119.600 -0.008 0.000 2.562 34 M HA 0.036 4.515 4.480 -0.003 0.000 0.257 34 M C 1.545 177.878 176.300 0.055 0.000 1.099 34 M CA 1.064 56.412 55.300 0.081 0.000 1.099 34 M CB -0.362 32.326 32.600 0.146 0.000 1.427 34 M HN 0.122 nan 8.290 nan 0.000 0.489 35 R N 0.337 120.834 120.500 -0.004 0.000 2.051 35 R HA -0.032 4.306 4.340 -0.003 0.000 0.218 35 R C 1.796 178.064 176.300 -0.053 0.000 1.188 35 R CA 0.955 57.052 56.100 -0.006 0.000 0.992 35 R CB -0.391 29.906 30.300 -0.005 0.000 0.883 35 R HN 0.466 nan 8.270 nan 0.000 0.444 36 E N 0.740 120.895 120.200 -0.075 0.000 2.501 36 E HA -0.182 4.167 4.350 -0.003 0.000 0.203 36 E C 1.372 177.880 176.600 -0.154 0.000 1.072 36 E CA 1.105 57.452 56.400 -0.090 0.000 0.885 36 E CB 0.040 29.694 29.700 -0.077 0.000 0.813 36 E HN 0.356 nan 8.360 nan 0.000 0.556 37 M N -0.978 118.464 119.600 -0.264 0.000 2.564 37 M HA 0.118 4.596 4.480 -0.003 0.000 0.254 37 M C 0.205 176.137 176.300 -0.613 0.000 1.299 37 M CA 0.234 55.221 55.300 -0.521 0.000 1.143 37 M CB 0.852 32.940 32.600 -0.853 0.000 1.427 37 M HN 0.057 nan 8.290 nan 0.000 0.538 38 Y N -1.056 119.248 120.300 0.008 0.000 2.682 38 Y HA 0.340 4.888 4.550 -0.003 0.000 0.251 38 Y C 1.756 177.664 175.900 0.013 0.000 1.172 38 Y CA -0.457 57.652 58.100 0.014 0.000 1.186 38 Y CB -0.327 38.144 38.460 0.017 0.000 1.216 38 Y HN 0.043 nan 8.280 nan 0.000 0.540 39 S N -0.138 115.616 115.700 0.089 0.000 2.406 39 S HA -0.034 4.434 4.470 -0.003 0.000 0.224 39 S C 2.237 176.872 174.600 0.057 0.000 1.030 39 S CA 0.918 59.156 58.200 0.064 0.000 0.958 39 S CB -0.093 63.123 63.200 0.027 0.000 0.811 39 S HN 0.459 nan 8.310 nan 0.000 0.489 40 A N 2.188 125.037 122.820 0.049 0.000 1.898 40 A HA 0.016 4.335 4.320 -0.003 0.000 0.214 40 A C 2.290 179.912 177.584 0.063 0.000 1.183 40 A CA 1.485 53.548 52.037 0.043 0.000 0.622 40 A CB -0.818 18.198 19.000 0.026 0.000 0.824 40 A HN 0.575 nan 8.150 nan 0.000 0.444 41 S N -0.349 115.407 115.700 0.093 0.000 2.522 41 S HA 0.003 4.472 4.470 -0.003 0.000 0.227 41 S C 0.584 175.248 174.600 0.108 0.000 0.986 41 S CA 0.490 58.755 58.200 0.107 0.000 0.929 41 S CB -0.565 62.727 63.200 0.153 0.000 0.769 41 S HN 0.461 nan 8.310 nan 0.000 0.529 42 K N 1.878 122.344 120.400 0.111 0.000 4.444 42 K HA -0.119 4.199 4.320 -0.003 0.000 0.281 42 K C -1.973 174.684 176.600 0.094 0.000 0.817 42 K CA 0.575 56.918 56.287 0.094 0.000 0.793 42 K CB -0.950 31.592 32.500 0.070 0.000 1.784 42 K HN 0.454 nan 8.250 nan 0.000 0.424 43 P HA -0.148 nan 4.420 nan 0.000 0.223 43 P C 0.695 178.090 177.300 0.158 0.000 1.151 43 P CA 1.095 64.239 63.100 0.073 0.000 0.787 43 P CB 0.194 31.864 31.700 -0.051 0.000 0.788 44 L N -1.111 120.167 121.223 0.090 0.000 2.737 44 L HA 0.205 4.543 4.340 -0.003 0.000 0.236 44 L C 1.005 177.864 176.870 -0.020 0.000 1.219 44 L CA -0.441 54.398 54.840 -0.002 0.000 1.021 44 L CB -0.458 41.515 42.059 -0.142 0.000 1.291 44 L HN -0.179 nan 8.230 nan 0.000 0.470 45 K N 1.407 121.898 120.400 0.153 0.000 2.412 45 K HA 0.211 4.529 4.320 -0.003 0.000 0.281 45 K C 1.122 177.861 176.600 0.232 0.000 1.027 45 K CA 0.889 57.256 56.287 0.133 0.000 0.989 45 K CB 0.754 33.335 32.500 0.134 0.000 0.935 45 K HN 0.349 nan 8.250 nan 0.000 0.475 46 G N 2.052 110.910 108.800 0.098 0.000 2.195 46 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.246 46 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.246 46 G C 0.177 175.005 174.900 -0.120 0.000 0.984 46 G CA 0.263 45.453 45.100 0.150 0.000 0.633 46 G HN 0.885 nan 8.290 nan 0.000 0.525 47 A N 0.312 122.764 122.820 -0.614 0.000 2.363 47 A HA 0.753 5.071 4.320 -0.003 0.000 0.270 47 A C 0.661 177.868 177.584 -0.628 0.000 1.121 47 A CA -0.068 51.222 52.037 -1.245 0.000 0.800 47 A CB 0.339 18.354 19.000 -1.643 0.000 1.052 47 A HN 0.409 nan 8.150 nan 0.000 0.493 48 R N 2.830 122.937 120.500 -0.654 0.000 2.505 48 R HA 0.304 4.642 4.340 -0.003 0.000 0.284 48 R C -1.097 174.877 176.300 -0.544 0.000 1.324 48 R CA -0.137 55.530 56.100 -0.722 0.000 1.432 48 R CB 0.574 30.003 30.300 -1.451 0.000 1.107 48 R HN 0.725 nan 8.270 nan 0.000 0.587 49 I N 1.857 122.345 120.570 -0.137 0.000 2.471 49 I HA 0.167 4.335 4.170 -0.003 0.000 0.286 49 I C 0.542 176.762 176.117 0.171 0.000 1.079 49 I CA 0.002 61.285 61.300 -0.030 0.000 1.398 49 I CB 1.240 39.218 38.000 -0.036 0.000 1.403 49 I HN 0.405 nan 8.210 nan 0.000 0.530 50 A N 5.202 128.042 122.820 0.034 0.000 2.303 50 A HA 0.829 5.147 4.320 -0.003 0.000 0.320 50 A C -0.016 177.376 177.584 -0.321 0.000 1.192 50 A CA -0.419 51.579 52.037 -0.066 0.000 0.821 50 A CB 1.117 20.089 19.000 -0.047 0.000 1.188 50 A HN 0.849 nan 8.150 nan 0.000 0.492 51 G N -0.044 108.346 108.800 -0.682 0.000 2.719 51 G HA2 0.483 4.441 3.960 -0.003 0.000 0.298 51 G HA3 0.483 4.441 3.960 -0.003 0.000 0.298 51 G C -1.309 172.841 174.900 -1.249 0.000 1.433 51 G CA -0.302 44.181 45.100 -1.029 0.000 1.034 51 G HN 0.860 nan 8.290 nan 0.000 0.517 52 C N 3.207 122.088 119.300 -0.698 0.000 2.239 52 C HA 0.848 5.306 4.460 -0.003 0.000 0.323 52 C C -0.188 174.626 174.990 -0.294 0.000 1.205 52 C CA -0.341 58.385 59.018 -0.486 0.000 1.584 52 C CB -1.502 26.070 27.740 -0.280 0.000 2.201 52 C HN 0.655 nan 8.230 nan 0.000 0.475 53 L N 5.777 126.911 121.223 -0.149 0.000 2.549 53 L HA 0.407 4.746 4.340 -0.003 0.000 0.259 53 L C -0.425 176.561 176.870 0.194 0.000 0.934 53 L CA -0.497 54.380 54.840 0.061 0.000 0.865 53 L CB 1.543 43.783 42.059 0.301 0.000 1.352 53 L HN 0.641 nan 8.230 nan 0.000 0.410 54 H N 4.649 123.843 119.070 0.206 0.000 3.238 54 H HA -0.070 4.484 4.556 -0.003 0.000 0.250 54 H C 0.196 175.652 175.328 0.213 0.000 0.826 54 H CA 0.267 56.418 56.048 0.172 0.000 1.409 54 H CB 0.298 30.122 29.762 0.104 0.000 1.458 54 H HN 0.386 nan 8.280 nan 0.000 0.514 55 M N 4.592 124.374 119.600 0.302 0.000 2.760 55 M HA -0.017 4.461 4.480 -0.003 0.000 0.314 55 M C 0.279 176.653 176.300 0.124 0.000 1.582 55 M CA 0.558 55.983 55.300 0.208 0.000 1.484 55 M CB -0.796 31.927 32.600 0.207 0.000 1.621 55 M HN 0.702 nan 8.290 nan 0.000 0.470 56 T N -0.564 114.048 114.554 0.096 0.000 2.888 56 T HA 0.455 4.803 4.350 -0.003 0.000 0.288 56 T C 1.127 175.813 174.700 -0.023 0.000 1.063 56 T CA -0.989 61.145 62.100 0.056 0.000 1.010 56 T CB 1.603 70.532 68.868 0.102 0.000 1.214 56 T HN 0.199 nan 8.240 nan 0.000 0.533 57 V N 0.990 120.860 119.914 -0.072 0.000 2.380 57 V HA -0.172 3.946 4.120 -0.003 0.000 0.251 57 V C 2.553 178.623 176.094 -0.039 0.000 1.063 57 V CA 2.300 64.523 62.300 -0.129 0.000 1.055 57 V CB -0.967 30.773 31.823 -0.137 0.000 0.657 57 V HN 0.933 nan 8.190 nan 0.000 0.455 58 E N -0.786 119.435 120.200 0.035 0.000 2.274 58 E HA -0.110 4.238 4.350 -0.003 0.000 0.194 58 E C 2.209 179.047 176.600 0.397 0.000 0.996 58 E CA 1.313 57.777 56.400 0.108 0.000 0.840 58 E CB -0.307 29.370 29.700 -0.037 0.000 0.772 58 E HN 0.575 nan 8.360 nan 0.000 0.491 59 T N 0.084 114.800 114.554 0.271 0.000 2.809 59 T HA -0.037 4.312 4.350 -0.003 0.000 0.260 59 T C 1.965 176.522 174.700 -0.238 0.000 1.039 59 T CA 1.021 63.153 62.100 0.053 0.000 1.141 59 T CB -0.282 68.552 68.868 -0.057 0.000 0.869 59 T HN 0.263 nan 8.240 nan 0.000 0.437 60 A N 1.156 123.847 122.820 -0.215 0.000 2.032 60 A HA -0.100 4.218 4.320 -0.003 0.000 0.221 60 A C 2.474 179.948 177.584 -0.184 0.000 1.165 60 A CA 1.482 53.363 52.037 -0.260 0.000 0.645 60 A CB -0.973 17.901 19.000 -0.210 0.000 0.807 60 A HN 0.393 nan 8.150 nan 0.000 0.453 61 V N -0.668 119.201 119.914 -0.075 0.000 2.407 61 V HA -0.164 3.954 4.120 -0.003 0.000 0.245 61 V C 2.395 178.475 176.094 -0.024 0.000 1.041 61 V CA 1.615 63.904 62.300 -0.018 0.000 1.040 61 V CB -0.812 31.046 31.823 0.058 0.000 0.671 61 V HN 0.579 nan 8.190 nan 0.000 0.455 62 L N 0.291 121.496 121.223 -0.031 0.000 1.994 62 L HA -0.121 4.217 4.340 -0.003 0.000 0.208 62 L C 2.231 178.959 176.870 -0.237 0.000 1.071 62 L CA 1.886 56.634 54.840 -0.154 0.000 0.745 62 L CB -0.549 41.173 42.059 -0.562 0.000 0.892 62 L HN 0.185 nan 8.230 nan 0.000 0.431 63 I N -0.179 120.146 120.570 -0.409 0.000 2.113 63 I HA -0.352 3.816 4.170 -0.003 0.000 0.242 63 I C 2.459 178.448 176.117 -0.213 0.000 1.064 63 I CA 1.872 62.913 61.300 -0.430 0.000 1.320 63 I CB -0.450 37.170 38.000 -0.632 0.000 1.028 63 I HN 0.401 nan 8.210 nan 0.000 0.406 64 E N -0.172 119.924 120.200 -0.173 0.000 2.204 64 E HA -0.168 4.180 4.350 -0.003 0.000 0.194 64 E C 2.130 178.692 176.600 -0.062 0.000 0.989 64 E CA 1.565 57.904 56.400 -0.103 0.000 0.824 64 E CB -0.165 29.482 29.700 -0.089 0.000 0.756 64 E HN 0.526 nan 8.360 nan 0.000 0.477 65 T N 1.621 116.142 114.554 -0.055 0.000 2.857 65 T HA -0.046 4.303 4.350 -0.003 0.000 0.266 65 T C 1.986 176.679 174.700 -0.012 0.000 1.048 65 T CA 0.491 62.581 62.100 -0.017 0.000 1.139 65 T CB -0.059 68.812 68.868 0.005 0.000 0.874 65 T HN 0.098 nan 8.240 nan 0.000 0.455 66 L N 0.790 121.990 121.223 -0.038 0.000 2.083 66 L HA -0.081 4.257 4.340 -0.003 0.000 0.209 66 L C 2.529 179.385 176.870 -0.024 0.000 1.083 66 L CA 1.010 55.832 54.840 -0.029 0.000 0.752 66 L CB -0.477 41.563 42.059 -0.031 0.000 0.899 66 L HN 0.185 nan 8.230 nan 0.000 0.433 67 V N -0.350 119.547 119.914 -0.028 0.000 2.488 67 V HA -0.149 3.969 4.120 -0.003 0.000 0.246 67 V C 2.634 178.724 176.094 -0.006 0.000 1.046 67 V CA 1.435 63.725 62.300 -0.018 0.000 1.053 67 V CB -0.641 31.167 31.823 -0.025 0.000 0.679 67 V HN 0.443 nan 8.190 nan 0.000 0.458 68 A N -0.452 122.365 122.820 -0.005 0.000 2.070 68 A HA -0.083 4.235 4.320 -0.003 0.000 0.220 68 A C 1.872 179.473 177.584 0.029 0.000 1.159 68 A CA 1.379 53.421 52.037 0.009 0.000 0.656 68 A CB -0.354 18.650 19.000 0.007 0.000 0.800 68 A HN 0.449 nan 8.150 nan 0.000 0.453 69 L N -1.206 120.037 121.223 0.032 0.000 2.653 69 L HA 0.321 4.659 4.340 -0.003 0.000 0.231 69 L C 1.553 178.443 176.870 0.033 0.000 1.153 69 L CA 1.062 55.935 54.840 0.056 0.000 0.933 69 L CB -0.000 42.097 42.059 0.064 0.000 1.175 69 L HN 0.559 nan 8.230 nan 0.000 0.473 70 G N -1.239 107.571 108.800 0.017 0.000 2.175 70 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.244 70 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.244 70 G C 0.471 175.353 174.900 -0.030 0.000 0.982 70 G CA 0.031 45.136 45.100 0.008 0.000 0.641 70 G HN 0.636 nan 8.290 nan 0.000 0.527 71 A N 0.154 122.941 122.820 -0.056 0.000 2.331 71 A HA 0.692 5.010 4.320 -0.003 0.000 0.283 71 A C 0.447 178.005 177.584 -0.044 0.000 1.142 71 A CA -0.218 51.753 52.037 -0.110 0.000 0.812 71 A CB 0.576 19.493 19.000 -0.138 0.000 1.074 71 A HN 0.390 nan 8.150 nan 0.000 0.497 72 E N 0.266 120.443 120.200 -0.038 0.000 2.345 72 E HA 0.520 4.868 4.350 -0.003 0.000 0.259 72 E C -0.983 175.714 176.600 0.161 0.000 1.117 72 E CA -0.250 56.200 56.400 0.083 0.000 0.913 72 E CB 1.514 31.304 29.700 0.151 0.000 1.057 72 E HN 0.366 nan 8.360 nan 0.000 0.432 73 V N 1.774 121.814 119.914 0.210 0.000 3.048 73 V HA 0.365 4.483 4.120 -0.003 0.000 0.303 73 V C -0.940 175.228 176.094 0.123 0.000 1.214 73 V CA -0.716 61.724 62.300 0.234 0.000 0.984 73 V CB 2.463 34.409 31.823 0.206 0.000 1.054 73 V HN 0.558 nan 8.190 nan 0.000 0.430 74 R N 2.631 123.203 120.500 0.119 0.000 2.574 74 R HA 0.423 4.761 4.340 -0.003 0.000 0.288 74 R C -1.747 174.651 176.300 0.163 0.000 1.004 74 R CA -0.488 55.609 56.100 -0.004 0.000 0.895 74 R CB 2.473 32.533 30.300 -0.400 0.000 1.191 74 R HN 0.722 nan 8.270 nan 0.000 0.444 75 W N 1.159 122.474 121.300 0.025 0.000 2.850 75 W HA 0.513 5.172 4.660 -0.003 0.000 0.349 75 W C -0.536 176.034 176.519 0.085 0.000 1.133 75 W CA -0.303 57.056 57.345 0.023 0.000 1.117 75 W CB 2.402 31.856 29.460 -0.009 0.000 1.442 75 W HN 0.650 nan 8.180 nan 0.000 0.575 76 S N 0.621 116.284 115.700 -0.062 0.000 2.578 76 S HA 0.327 4.796 4.470 -0.003 0.000 0.272 76 S C -1.317 173.273 174.600 -0.018 0.000 1.145 76 S CA -0.754 57.445 58.200 -0.002 0.000 0.835 76 S CB 1.613 64.704 63.200 -0.182 0.000 1.104 76 S HN 0.327 nan 8.310 nan 0.000 0.458 77 S N 0.124 115.843 115.700 0.032 0.000 2.541 77 S HA 0.413 4.881 4.470 -0.003 0.000 0.283 77 S C 0.937 175.569 174.600 0.052 0.000 1.196 77 S CA -0.331 57.919 58.200 0.083 0.000 1.062 77 S CB 0.240 63.519 63.200 0.131 0.000 1.009 77 S HN 1.516 nan 8.310 nan 0.000 0.502 78 C N 4.507 123.817 119.300 0.016 0.000 2.319 78 C HA 0.551 5.009 4.460 -0.003 0.000 0.350 78 C C 0.214 175.318 174.990 0.190 0.000 1.326 78 C CA -0.903 58.198 59.018 0.140 0.000 1.737 78 C CB -2.368 25.343 27.740 -0.049 0.000 1.988 78 C HN 0.703 nan 8.230 nan 0.000 0.582 79 N N 0.388 119.248 118.700 0.266 0.000 2.647 79 N HA 0.215 4.953 4.740 -0.003 0.000 0.259 79 N C 0.503 176.008 175.510 -0.009 0.000 1.098 79 N CA -0.361 52.729 53.050 0.066 0.000 0.984 79 N CB 1.308 39.899 38.487 0.173 0.000 1.683 79 N HN 0.378 nan 8.380 nan 0.000 0.501 80 I N -0.950 119.440 120.570 -0.299 0.000 2.439 80 I HA 0.019 4.187 4.170 -0.003 0.000 0.251 80 I C 0.562 176.442 176.117 -0.394 0.000 1.139 80 I CA 1.275 62.294 61.300 -0.469 0.000 1.438 80 I CB -0.265 37.222 38.000 -0.855 0.000 1.085 80 I HN 0.199 nan 8.210 nan 0.000 0.427 81 F N 1.386 121.355 119.950 0.032 0.000 2.678 81 F HA 0.210 4.735 4.527 -0.003 0.000 0.305 81 F C 2.556 178.395 175.800 0.065 0.000 1.090 81 F CA 0.219 58.246 58.000 0.045 0.000 1.272 81 F CB -0.493 38.529 39.000 0.037 0.000 1.060 81 F HN 0.105 nan 8.300 nan 0.000 0.576 82 S N -1.191 114.642 115.700 0.221 0.000 2.522 82 S HA -0.003 4.465 4.470 -0.003 0.000 0.227 82 S C 0.945 175.657 174.600 0.187 0.000 0.986 82 S CA 0.148 58.469 58.200 0.202 0.000 0.929 82 S CB -0.964 62.435 63.200 0.332 0.000 0.769 82 S HN 0.128 nan 8.310 nan 0.000 0.529 83 T N 2.626 117.285 114.554 0.175 0.000 2.900 83 T HA 0.234 4.583 4.350 -0.003 0.000 0.307 83 T C -0.306 174.485 174.700 0.152 0.000 1.065 83 T CA 0.025 62.222 62.100 0.163 0.000 1.105 83 T CB 0.756 69.716 68.868 0.153 0.000 0.979 83 T HN 0.393 nan 8.240 nan 0.000 0.544 84 Q N 1.332 121.214 119.800 0.137 0.000 2.523 84 Q HA 0.179 4.517 4.340 -0.003 0.000 0.251 84 Q C 0.125 176.222 176.000 0.162 0.000 1.033 84 Q CA -0.537 55.359 55.803 0.154 0.000 0.746 84 Q CB 1.095 29.933 28.738 0.167 0.000 1.189 84 Q HN 0.533 nan 8.270 nan 0.000 0.508 85 D N 1.099 121.585 120.400 0.144 0.000 2.220 85 D HA -0.248 4.390 4.640 -0.003 0.000 0.198 85 D C 1.633 177.968 176.300 0.059 0.000 1.001 85 D CA 1.687 55.752 54.000 0.109 0.000 0.875 85 D CB 0.236 41.096 40.800 0.099 0.000 0.921 85 D HN 0.669 nan 8.370 nan 0.000 0.454 86 H N -0.518 118.381 119.070 -0.284 0.000 2.470 86 H HA 0.292 4.846 4.556 -0.003 0.000 0.289 86 H C 1.754 176.896 175.328 -0.308 0.000 1.033 86 H CA 1.097 56.902 56.048 -0.404 0.000 1.331 86 H CB -0.703 28.496 29.762 -0.938 0.000 1.414 86 H HN 0.076 nan 8.280 nan 0.000 0.545 87 A N 0.875 123.392 122.820 -0.505 0.000 2.119 87 A HA 0.383 4.702 4.320 -0.003 0.000 0.216 87 A C 2.435 179.881 177.584 -0.232 0.000 1.152 87 A CA 0.945 52.716 52.037 -0.442 0.000 0.708 87 A CB -0.509 18.254 19.000 -0.396 0.000 0.805 87 A HN 0.583 nan 8.150 nan 0.000 0.460 88 A N -0.902 121.834 122.820 -0.140 0.000 2.115 88 A HA 0.541 4.859 4.320 -0.003 0.000 0.211 88 A C 2.110 179.601 177.584 -0.155 0.000 1.169 88 A CA 1.008 52.984 52.037 -0.103 0.000 0.787 88 A CB -0.385 18.620 19.000 0.008 0.000 0.858 88 A HN 0.817 nan 8.150 nan 0.000 0.474 89 A N -0.459 122.277 122.820 -0.140 0.000 2.169 89 A HA 0.467 4.786 4.320 -0.003 0.000 0.212 89 A C 2.087 179.566 177.584 -0.176 0.000 1.153 89 A CA 1.305 53.246 52.037 -0.158 0.000 0.756 89 A CB -0.404 18.547 19.000 -0.082 0.000 0.813 89 A HN 0.755 nan 8.150 nan 0.000 0.471 90 A N -0.236 122.476 122.820 -0.181 0.000 1.887 90 A HA 0.202 4.521 4.320 -0.003 0.000 0.212 90 A C 1.732 179.211 177.584 -0.175 0.000 1.198 90 A CA 0.991 52.930 52.037 -0.164 0.000 0.628 90 A CB -0.364 18.530 19.000 -0.177 0.000 0.847 90 A HN 0.306 nan 8.150 nan 0.000 0.449 91 I N 0.608 121.058 120.570 -0.200 0.000 2.361 91 I HA -0.164 4.004 4.170 -0.003 0.000 0.251 91 I C 2.739 178.720 176.117 -0.226 0.000 1.133 91 I CA 0.890 62.071 61.300 -0.199 0.000 1.413 91 I CB -0.830 37.042 38.000 -0.214 0.000 1.073 91 I HN 0.327 nan 8.210 nan 0.000 0.424 92 A N -0.407 122.216 122.820 -0.329 0.000 1.897 92 A HA -0.175 4.144 4.320 -0.003 0.000 0.215 92 A C 2.406 179.777 177.584 -0.355 0.000 1.181 92 A CA 1.263 52.973 52.037 -0.545 0.000 0.620 92 A CB -0.434 17.942 19.000 -1.041 0.000 0.821 92 A HN 0.248 nan 8.150 nan 0.000 0.443 93 K N -0.183 120.067 120.400 -0.249 0.000 2.097 93 K HA -0.053 4.265 4.320 -0.003 0.000 0.205 93 K C 2.102 178.653 176.600 -0.083 0.000 1.050 93 K CA 1.065 57.278 56.287 -0.124 0.000 0.938 93 K CB -0.309 32.135 32.500 -0.093 0.000 0.718 93 K HN 0.394 nan 8.250 nan 0.000 0.442 94 A N 0.047 122.806 122.820 -0.102 0.000 2.076 94 A HA -0.079 4.239 4.320 -0.003 0.000 0.220 94 A C 1.532 179.086 177.584 -0.051 0.000 1.160 94 A CA 2.023 54.016 52.037 -0.073 0.000 0.653 94 A CB -0.426 18.519 19.000 -0.090 0.000 0.801 94 A HN 0.540 nan 8.150 nan 0.000 0.455 95 G N -2.028 106.740 108.800 -0.054 0.000 2.231 95 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.206 95 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.206 95 G C 0.160 175.055 174.900 -0.009 0.000 0.996 95 G CA -0.062 45.032 45.100 -0.010 0.000 0.645 95 G HN 0.457 nan 8.290 nan 0.000 0.498 96 I N 2.907 123.448 120.570 -0.049 0.000 2.588 96 I HA 0.311 4.480 4.170 -0.003 0.000 0.283 96 I C -1.913 174.176 176.117 -0.047 0.000 1.119 96 I CA -1.905 59.371 61.300 -0.041 0.000 1.419 96 I CB 0.916 38.876 38.000 -0.066 0.000 1.394 96 I HN -0.110 nan 8.210 nan 0.000 0.562 97 P HA 0.154 nan 4.420 nan 0.000 0.279 97 P C -0.920 176.282 177.300 -0.164 0.000 1.318 97 P CA -0.077 62.988 63.100 -0.058 0.000 0.819 97 P CB 0.419 32.158 31.700 0.065 0.000 0.927 98 V N 4.248 123.963 119.914 -0.332 0.000 2.513 98 V HA 0.484 4.602 4.120 -0.003 0.000 0.299 98 V C -0.201 175.643 176.094 -0.416 0.000 1.035 98 V CA -0.432 61.747 62.300 -0.202 0.000 0.889 98 V CB 1.273 33.029 31.823 -0.113 0.000 0.988 98 V HN 0.268 nan 8.190 nan 0.000 0.440 99 F N 2.855 122.967 119.950 0.271 0.000 2.660 99 F HA 0.812 5.338 4.527 -0.003 0.000 0.352 99 F C 0.317 176.354 175.800 0.395 0.000 1.257 99 F CA -0.194 58.053 58.000 0.411 0.000 1.200 99 F CB 1.316 40.456 39.000 0.234 0.000 1.473 99 F HN 0.690 nan 8.300 nan 0.000 0.561 100 A N 1.849 125.031 122.820 0.603 0.000 2.610 100 A HA 0.908 5.226 4.320 -0.003 0.000 0.291 100 A C -2.208 175.759 177.584 0.637 0.000 1.086 100 A CA -0.784 51.473 52.037 0.367 0.000 0.677 100 A CB 1.564 20.709 19.000 0.243 0.000 1.278 100 A HN 0.777 nan 8.150 nan 0.000 0.414 101 W N 0.234 121.627 121.300 0.154 0.000 4.173 101 W HA 0.495 5.153 4.660 -0.003 0.000 0.256 101 W C -1.019 175.582 176.519 0.137 0.000 1.290 101 W CA -0.736 56.684 57.345 0.126 0.000 1.265 101 W CB 0.048 29.576 29.460 0.113 0.000 1.184 101 W HN 0.879 nan 8.180 nan 0.000 0.560 102 K N 2.933 123.488 120.400 0.257 0.000 2.491 102 K HA 0.396 4.714 4.320 -0.003 0.000 0.279 102 K C 1.073 177.822 176.600 0.249 0.000 1.026 102 K CA 1.799 58.213 56.287 0.212 0.000 1.070 102 K CB 0.043 32.678 32.500 0.225 0.000 0.887 102 K HN 1.764 nan 8.250 nan 0.000 0.481 103 G N 3.464 112.394 108.800 0.216 0.000 2.370 103 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.268 103 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.268 103 G C -0.952 174.007 174.900 0.098 0.000 1.122 103 G CA 0.142 45.399 45.100 0.261 0.000 0.963 103 G HN 0.687 nan 8.290 nan 0.000 0.500 104 E N 1.038 121.134 120.200 -0.173 0.000 2.156 104 E HA 0.551 4.900 4.350 -0.003 0.000 0.279 104 E C 1.024 177.564 176.600 -0.101 0.000 0.965 104 E CA -0.344 55.938 56.400 -0.196 0.000 0.789 104 E CB 1.049 30.360 29.700 -0.649 0.000 1.098 104 E HN 0.502 nan 8.360 nan 0.000 0.397 105 T N 0.060 114.628 114.554 0.022 0.000 2.716 105 T HA -0.098 4.250 4.350 -0.003 0.000 0.335 105 T C 0.399 175.102 174.700 0.004 0.000 1.081 105 T CA 0.136 62.249 62.100 0.022 0.000 1.073 105 T CB 0.354 69.258 68.868 0.061 0.000 0.993 105 T HN 0.436 nan 8.240 nan 0.000 0.547 106 D N 0.549 120.951 120.400 0.003 0.000 2.263 106 D HA -0.017 4.621 4.640 -0.003 0.000 0.208 106 D C 1.863 178.217 176.300 0.090 0.000 0.971 106 D CA 1.050 55.058 54.000 0.013 0.000 0.867 106 D CB -0.052 40.748 40.800 0.001 0.000 0.929 106 D HN 0.691 nan 8.370 nan 0.000 0.492 107 E N 0.269 120.521 120.200 0.087 0.000 2.190 107 E HA -0.013 4.335 4.350 -0.003 0.000 0.191 107 E C 1.630 178.321 176.600 0.151 0.000 0.978 107 E CA 0.504 56.971 56.400 0.111 0.000 0.839 107 E CB 0.006 29.752 29.700 0.078 0.000 0.787 107 E HN 0.295 nan 8.360 nan 0.000 0.473 108 E N -0.369 119.906 120.200 0.125 0.000 2.152 108 E HA -0.168 4.180 4.350 -0.003 0.000 0.192 108 E C 1.480 178.182 176.600 0.169 0.000 0.983 108 E CA 0.599 57.089 56.400 0.150 0.000 0.818 108 E CB -0.139 29.648 29.700 0.145 0.000 0.758 108 E HN 0.286 nan 8.360 nan 0.000 0.467 109 Y N 0.954 121.235 120.300 -0.031 0.000 2.207 109 Y HA -0.233 4.315 4.550 -0.003 0.000 0.287 109 Y C 1.994 177.911 175.900 0.028 0.000 1.156 109 Y CA 1.112 59.173 58.100 -0.065 0.000 1.182 109 Y CB -0.000 38.404 38.460 -0.093 0.000 0.979 109 Y HN 0.091 nan 8.280 nan 0.000 0.521 110 L N -0.403 120.898 121.223 0.131 0.000 2.095 110 L HA -0.134 4.204 4.340 -0.003 0.000 0.204 110 L C 2.102 179.013 176.870 0.068 0.000 1.080 110 L CA 1.992 56.864 54.840 0.053 0.000 0.759 110 L CB -1.741 40.400 42.059 0.138 0.000 0.914 110 L HN 0.622 nan 8.230 nan 0.000 0.439 111 W N -0.160 121.117 121.300 -0.038 0.000 2.392 111 W HA -0.230 4.428 4.660 -0.003 0.000 0.279 111 W C 2.399 178.861 176.519 -0.095 0.000 1.225 111 W CA 1.617 58.943 57.345 -0.032 0.000 1.233 111 W CB -0.223 29.264 29.460 0.044 0.000 1.122 111 W HN 0.209 nan 8.180 nan 0.000 0.561 112 C N 0.474 119.909 119.300 0.226 0.000 2.466 112 C HA -0.128 4.330 4.460 -0.003 0.000 0.278 112 C C 2.660 177.437 174.990 -0.355 0.000 1.288 112 C CA 1.090 60.092 59.018 -0.026 0.000 1.722 112 C CB -1.313 26.520 27.740 0.156 0.000 2.017 112 C HN 0.382 nan 8.230 nan 0.000 0.488 113 I N 1.252 121.625 120.570 -0.330 0.000 2.252 113 I HA -0.171 3.997 4.170 -0.003 0.000 0.245 113 I C 2.489 178.376 176.117 -0.384 0.000 1.102 113 I CA 1.481 62.568 61.300 -0.353 0.000 1.385 113 I CB -0.881 36.927 38.000 -0.320 0.000 1.064 113 I HN 0.487 nan 8.210 nan 0.000 0.414 114 E N 0.782 120.752 120.200 -0.384 0.000 2.110 114 E HA -0.233 4.115 4.350 -0.003 0.000 0.193 114 E C 2.096 178.374 176.600 -0.537 0.000 0.988 114 E CA 0.923 57.084 56.400 -0.398 0.000 0.804 114 E CB -0.301 29.219 29.700 -0.300 0.000 0.745 114 E HN 0.517 nan 8.360 nan 0.000 0.458 115 Q N 0.217 119.510 119.800 -0.846 0.000 2.181 115 Q HA -0.097 4.241 4.340 -0.003 0.000 0.205 115 Q C 2.071 177.578 176.000 -0.821 0.000 0.980 115 Q CA 1.722 56.858 55.803 -1.113 0.000 0.862 115 Q CB -0.693 26.713 28.738 -2.220 0.000 0.905 115 Q HN 0.418 nan 8.270 nan 0.000 0.429 116 T N -2.752 111.425 114.554 -0.629 0.000 3.278 116 T HA 0.253 4.601 4.350 -0.003 0.000 0.251 116 T C 1.310 175.817 174.700 -0.322 0.000 1.039 116 T CA -0.148 61.704 62.100 -0.413 0.000 0.935 116 T CB -0.239 68.462 68.868 -0.279 0.000 1.034 116 T HN 0.106 nan 8.240 nan 0.000 0.575 117 L N -0.046 120.952 121.223 -0.374 0.000 2.513 117 L HA 0.340 4.678 4.340 -0.003 0.000 0.222 117 L C 0.462 176.974 176.870 -0.597 0.000 1.096 117 L CA 0.201 54.757 54.840 -0.474 0.000 0.857 117 L CB 0.089 41.748 42.059 -0.665 0.000 1.026 117 L HN 0.439 nan 8.230 nan 0.000 0.469 118 H N -0.907 118.157 119.070 -0.010 0.000 2.689 118 H HA 0.361 4.915 4.556 -0.003 0.000 0.346 118 H C -1.083 174.348 175.328 0.171 0.000 1.037 118 H CA -0.646 55.482 56.048 0.134 0.000 1.234 118 H CB 1.649 31.406 29.762 -0.009 0.000 1.572 118 H HN -0.225 nan 8.280 nan 0.000 0.524 119 F N 0.911 120.879 119.950 0.030 0.000 2.457 119 F HA 0.330 4.856 4.527 -0.003 0.000 0.330 119 F C 1.932 177.749 175.800 0.028 0.000 1.069 119 F CA -1.141 56.870 58.000 0.018 0.000 1.009 119 F CB 0.788 39.783 39.000 -0.009 0.000 1.276 119 F HN 0.324 nan 8.300 nan 0.000 0.492 120 K N 0.345 120.870 120.400 0.208 0.000 1.977 120 K HA -0.198 4.120 4.320 -0.003 0.000 0.218 120 K C 1.115 177.782 176.600 0.111 0.000 1.051 120 K CA 2.228 58.587 56.287 0.120 0.000 0.953 120 K CB -0.531 32.022 32.500 0.090 0.000 0.727 120 K HN 0.693 nan 8.250 nan 0.000 0.445 121 D N 0.143 120.609 120.400 0.110 0.000 2.420 121 D HA -0.007 4.631 4.640 -0.003 0.000 0.233 121 D C 0.936 177.269 176.300 0.054 0.000 1.017 121 D CA 1.037 55.077 54.000 0.066 0.000 0.951 121 D CB -0.309 40.518 40.800 0.045 0.000 0.877 121 D HN 0.442 nan 8.370 nan 0.000 0.528 122 G N -0.450 108.406 108.800 0.094 0.000 2.373 122 G HA2 -0.031 3.927 3.960 -0.003 0.000 0.634 122 G HA3 -0.031 3.927 3.960 -0.003 0.000 0.634 122 G C -2.965 172.003 174.900 0.113 0.000 1.267 122 G CA -0.620 44.532 45.100 0.087 0.000 1.008 122 G HN 0.103 nan 8.290 nan 0.000 0.497 123 P HA 0.407 nan 4.420 nan 0.000 0.274 123 P C 0.781 177.946 177.300 -0.225 0.000 1.264 123 P CA -0.329 62.791 63.100 0.032 0.000 0.795 123 P CB 0.263 31.991 31.700 0.047 0.000 1.064 124 L N -0.880 120.181 121.223 -0.270 0.000 2.464 124 L HA 0.352 4.691 4.340 -0.003 0.000 0.264 124 L C 0.664 177.373 176.870 -0.270 0.000 1.199 124 L CA -0.255 54.335 54.840 -0.417 0.000 0.818 124 L CB -0.155 41.787 42.059 -0.195 0.000 1.102 124 L HN 0.351 nan 8.230 nan 0.000 0.473 125 N N 1.604 120.139 118.700 -0.275 0.000 2.232 125 N HA 0.321 5.060 4.740 -0.003 0.000 0.240 125 N C -0.723 174.760 175.510 -0.045 0.000 1.307 125 N CA -0.275 52.721 53.050 -0.089 0.000 0.859 125 N CB 0.752 39.251 38.487 0.020 0.000 1.260 125 N HN 0.620 nan 8.380 nan 0.000 0.501 126 M N 0.915 120.435 119.600 -0.133 0.000 2.373 126 M HA 0.384 4.862 4.480 -0.003 0.000 0.290 126 M C -1.813 174.422 176.300 -0.109 0.000 1.143 126 M CA -0.188 55.054 55.300 -0.097 0.000 0.949 126 M CB 2.547 35.044 32.600 -0.173 0.000 1.756 126 M HN -0.050 nan 8.290 nan 0.000 0.494 127 I N 3.163 123.682 120.570 -0.084 0.000 2.465 127 I HA 0.540 4.708 4.170 -0.003 0.000 0.291 127 I C -1.030 175.018 176.117 -0.115 0.000 1.014 127 I CA -0.748 60.486 61.300 -0.110 0.000 1.093 127 I CB 2.588 40.534 38.000 -0.090 0.000 1.267 127 I HN 0.584 nan 8.210 nan 0.000 0.431 128 L N 6.278 127.402 121.223 -0.164 0.000 2.388 128 L HA 0.524 4.862 4.340 -0.003 0.000 0.267 128 L C -1.263 175.488 176.870 -0.199 0.000 0.995 128 L CA -0.232 54.522 54.840 -0.144 0.000 0.864 128 L CB 0.786 42.783 42.059 -0.104 0.000 1.216 128 L HN 0.518 nan 8.230 nan 0.000 0.430 129 D N 2.562 122.881 120.400 -0.136 0.000 2.392 129 D HA 0.402 5.040 4.640 -0.003 0.000 0.246 129 D C -1.374 174.886 176.300 -0.066 0.000 1.013 129 D CA -0.047 53.876 54.000 -0.128 0.000 0.993 129 D CB 2.211 42.944 40.800 -0.110 0.000 1.219 129 D HN 0.473 nan 8.370 nan 0.000 0.538 130 D N -0.354 120.020 120.400 -0.045 0.000 2.337 130 D HA 0.389 5.027 4.640 -0.003 0.000 0.238 130 D C 0.440 176.759 176.300 0.032 0.000 1.331 130 D CA -0.069 53.951 54.000 0.033 0.000 0.967 130 D CB 0.258 41.090 40.800 0.054 0.000 1.382 130 D HN 0.614 nan 8.370 nan 0.000 0.549 131 G N 1.669 110.383 108.800 -0.144 0.000 2.541 131 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.201 131 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.201 131 G C 0.987 175.872 174.900 -0.024 0.000 1.026 131 G CA 0.453 45.297 45.100 -0.428 0.000 0.687 131 G HN 1.443 nan 8.290 nan 0.000 0.492 132 G N -0.073 108.716 108.800 -0.018 0.000 2.163 132 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.213 132 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.213 132 G C 0.622 175.511 174.900 -0.018 0.000 0.991 132 G CA 1.103 46.181 45.100 -0.037 0.000 0.653 132 G HN 0.614 nan 8.290 nan 0.000 0.518 133 D N 0.174 120.600 120.400 0.044 0.000 2.077 133 D HA -0.035 4.603 4.640 -0.003 0.000 0.193 133 D C 2.562 178.854 176.300 -0.014 0.000 0.989 133 D CA 0.959 54.991 54.000 0.054 0.000 0.831 133 D CB -0.210 40.687 40.800 0.162 0.000 0.979 133 D HN 0.289 nan 8.370 nan 0.000 0.449 134 L N 1.069 122.255 121.223 -0.060 0.000 2.013 134 L HA -0.202 4.137 4.340 -0.003 0.000 0.212 134 L C 2.464 179.300 176.870 -0.057 0.000 1.073 134 L CA 2.299 57.081 54.840 -0.097 0.000 0.753 134 L CB -1.036 40.926 42.059 -0.162 0.000 0.890 134 L HN 0.221 nan 8.230 nan 0.000 0.432 135 T N -2.503 112.014 114.554 -0.062 0.000 2.915 135 T HA -0.186 4.162 4.350 -0.003 0.000 0.269 135 T C 1.728 176.407 174.700 -0.034 0.000 1.071 135 T CA 1.388 63.460 62.100 -0.047 0.000 1.132 135 T CB -0.460 68.335 68.868 -0.122 0.000 0.878 135 T HN 0.552 nan 8.240 nan 0.000 0.479 136 N N 0.908 119.575 118.700 -0.055 0.000 2.197 136 N HA -0.071 4.667 4.740 -0.003 0.000 0.184 136 N C 2.206 177.743 175.510 0.044 0.000 1.030 136 N CA 1.383 54.411 53.050 -0.037 0.000 0.851 136 N CB -0.400 38.048 38.487 -0.066 0.000 1.003 136 N HN 0.411 nan 8.380 nan 0.000 0.430 137 L N 1.651 122.894 121.223 0.034 0.000 2.064 137 L HA -0.145 4.193 4.340 -0.003 0.000 0.216 137 L C 2.067 179.020 176.870 0.138 0.000 1.077 137 L CA 1.630 56.510 54.840 0.067 0.000 0.766 137 L CB -0.779 41.315 42.059 0.058 0.000 0.890 137 L HN 0.261 nan 8.230 nan 0.000 0.435 138 I N -1.342 119.316 120.570 0.146 0.000 2.286 138 I HA -0.234 3.935 4.170 -0.003 0.000 0.245 138 I C 2.372 178.562 176.117 0.122 0.000 1.104 138 I CA 1.115 62.517 61.300 0.170 0.000 1.397 138 I CB -0.414 37.637 38.000 0.085 0.000 1.072 138 I HN 0.329 nan 8.210 nan 0.000 0.417 139 H N 0.067 119.138 119.070 0.002 0.000 2.387 139 H HA -0.161 4.393 4.556 -0.003 0.000 0.299 139 H C 2.411 177.726 175.328 -0.022 0.000 1.099 139 H CA 2.216 58.256 56.048 -0.014 0.000 1.315 139 H CB -0.115 29.631 29.762 -0.027 0.000 1.380 139 H HN 0.412 nan 8.280 nan 0.000 0.513 140 T N -2.998 111.607 114.554 0.086 0.000 3.034 140 T HA 0.100 4.448 4.350 -0.003 0.000 0.248 140 T C 1.738 176.400 174.700 -0.065 0.000 1.040 140 T CA 0.345 62.450 62.100 0.008 0.000 1.107 140 T CB 0.394 69.263 68.868 0.002 0.000 0.932 140 T HN 0.069 nan 8.240 nan 0.000 0.474 141 K N 0.394 120.723 120.400 -0.117 0.000 2.214 141 K HA 0.189 4.507 4.320 -0.003 0.000 0.201 141 K C 0.445 176.727 176.600 -0.530 0.000 1.049 141 K CA 0.530 56.602 56.287 -0.358 0.000 0.978 141 K CB 0.344 32.546 32.500 -0.497 0.000 0.842 141 K HN 0.500 nan 8.250 nan 0.000 0.474 142 H N 0.026 119.087 119.070 -0.014 0.000 2.423 142 H HA 0.199 4.753 4.556 -0.003 0.000 0.237 142 H C -2.349 172.955 175.328 -0.041 0.000 1.391 142 H CA -1.887 54.150 56.048 -0.018 0.000 1.453 142 H CB 1.131 30.885 29.762 -0.014 0.000 1.484 142 H HN 0.036 nan 8.280 nan 0.000 0.505 143 P HA -0.060 nan 4.420 nan 0.000 0.233 143 P C 0.955 178.233 177.300 -0.036 0.000 1.167 143 P CA 0.714 63.786 63.100 -0.047 0.000 0.770 143 P CB 0.369 32.034 31.700 -0.058 0.000 0.837 144 Q N -0.729 119.076 119.800 0.009 0.000 2.472 144 Q HA 0.078 4.416 4.340 -0.003 0.000 0.208 144 Q C 1.598 177.603 176.000 0.008 0.000 0.958 144 Q CA 0.757 56.567 55.803 0.011 0.000 0.932 144 Q CB -0.536 28.222 28.738 0.033 0.000 1.007 144 Q HN 0.292 nan 8.270 nan 0.000 0.508 145 L N -0.746 120.478 121.223 0.002 0.000 2.556 145 L HA 0.070 4.408 4.340 -0.003 0.000 0.226 145 L C 1.236 178.079 176.870 -0.045 0.000 1.089 145 L CA -0.209 54.619 54.840 -0.021 0.000 0.864 145 L CB -0.142 41.891 42.059 -0.043 0.000 1.067 145 L HN 0.226 nan 8.230 nan 0.000 0.477 146 L N 0.772 121.952 121.223 -0.072 0.000 2.043 146 L HA -0.238 4.100 4.340 -0.003 0.000 0.212 146 L C 2.935 179.771 176.870 -0.057 0.000 1.075 146 L CA 2.429 57.208 54.840 -0.101 0.000 0.752 146 L CB -1.577 40.370 42.059 -0.186 0.000 0.891 146 L HN 0.421 nan 8.230 nan 0.000 0.432 147 S N -0.815 114.859 115.700 -0.043 0.000 2.382 147 S HA -0.103 4.365 4.470 -0.003 0.000 0.228 147 S C 1.948 176.541 174.600 -0.012 0.000 1.027 147 S CA 0.995 59.180 58.200 -0.024 0.000 0.991 147 S CB -1.021 62.167 63.200 -0.020 0.000 0.823 147 S HN 0.415 nan 8.310 nan 0.000 0.469 148 G N 0.503 109.295 108.800 -0.014 0.000 2.920 148 G HA2 0.325 4.283 3.960 -0.003 0.000 0.208 148 G HA3 0.325 4.283 3.960 -0.003 0.000 0.208 148 G C 0.392 175.292 174.900 0.000 0.000 1.159 148 G CA -0.266 44.830 45.100 -0.006 0.000 0.784 148 G HN 0.530 nan 8.290 nan 0.000 0.535 149 I N 0.480 121.047 120.570 -0.005 0.000 2.304 149 I HA 0.265 4.433 4.170 -0.003 0.000 0.291 149 I C 1.417 177.561 176.117 0.046 0.000 1.018 149 I CA -0.541 60.764 61.300 0.007 0.000 1.260 149 I CB 1.845 39.837 38.000 -0.013 0.000 1.390 149 I HN 0.008 nan 8.210 nan 0.000 0.475 150 R N 4.334 124.894 120.500 0.100 0.000 2.161 150 R HA 0.185 4.523 4.340 -0.003 0.000 0.213 150 R C 0.573 176.935 176.300 0.103 0.000 1.055 150 R CA 0.458 56.630 56.100 0.119 0.000 0.996 150 R CB 0.419 30.846 30.300 0.212 0.000 0.901 150 R HN 0.847 nan 8.270 nan 0.000 0.456 151 G N -0.397 108.453 108.800 0.083 0.000 2.576 151 G HA2 0.466 4.424 3.960 -0.003 0.000 0.290 151 G HA3 0.466 4.424 3.960 -0.003 0.000 0.290 151 G C -1.650 173.254 174.900 0.005 0.000 1.442 151 G CA -0.748 44.381 45.100 0.048 0.000 0.792 151 G HN 0.033 nan 8.290 nan 0.000 0.491 152 I N 0.091 120.648 120.570 -0.022 0.000 2.730 152 I HA 0.584 4.752 4.170 -0.003 0.000 0.298 152 I C -0.368 175.704 176.117 -0.074 0.000 1.089 152 I CA -0.834 60.435 61.300 -0.051 0.000 1.041 152 I CB 2.603 40.569 38.000 -0.057 0.000 1.235 152 I HN 0.376 nan 8.210 nan 0.000 0.423 153 S N 3.412 119.066 115.700 -0.077 0.000 2.605 153 S HA 0.384 4.852 4.470 -0.003 0.000 0.308 153 S C -0.921 173.640 174.600 -0.064 0.000 1.113 153 S CA -0.487 57.672 58.200 -0.068 0.000 1.049 153 S CB 1.386 64.555 63.200 -0.053 0.000 1.001 153 S HN 0.381 nan 8.310 nan 0.000 0.480 154 E N 2.273 122.436 120.200 -0.060 0.000 2.133 154 E HA 0.315 4.663 4.350 -0.003 0.000 0.274 154 E C 0.459 177.062 176.600 0.005 0.000 0.930 154 E CA -0.523 55.848 56.400 -0.048 0.000 0.770 154 E CB 1.292 30.940 29.700 -0.087 0.000 1.104 154 E HN 0.517 nan 8.360 nan 0.000 0.403 155 E N 1.407 121.627 120.200 0.034 0.000 2.076 155 E HA -0.017 4.331 4.350 -0.003 0.000 0.190 155 E C 0.497 177.164 176.600 0.111 0.000 0.979 155 E CA 0.692 57.150 56.400 0.096 0.000 0.807 155 E CB 0.387 30.169 29.700 0.136 0.000 0.761 155 E HN 0.408 nan 8.360 nan 0.000 0.454 156 T N -1.613 112.997 114.554 0.094 0.000 2.910 156 T HA 0.249 4.597 4.350 -0.003 0.000 0.287 156 T C 1.052 175.795 174.700 0.071 0.000 1.050 156 T CA -0.071 62.096 62.100 0.112 0.000 1.011 156 T CB 1.376 70.377 68.868 0.221 0.000 1.195 156 T HN -0.056 nan 8.240 nan 0.000 0.540 157 T N 0.929 115.539 114.554 0.092 0.000 2.708 157 T HA -0.096 4.253 4.350 -0.003 0.000 0.266 157 T C 2.002 176.759 174.700 0.095 0.000 1.037 157 T CA 1.962 64.119 62.100 0.095 0.000 1.146 157 T CB -0.776 68.145 68.868 0.089 0.000 0.865 157 T HN 0.652 nan 8.240 nan 0.000 0.435 158 T N 1.172 115.765 114.554 0.066 0.000 2.607 158 T HA -0.096 4.252 4.350 -0.003 0.000 0.267 158 T C 2.274 177.040 174.700 0.111 0.000 1.049 158 T CA 1.774 63.936 62.100 0.102 0.000 1.162 158 T CB -1.017 67.916 68.868 0.110 0.000 0.863 158 T HN 0.557 nan 8.240 nan 0.000 0.424 159 G N 0.506 109.305 108.800 -0.002 0.000 2.440 159 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.218 159 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.218 159 G C 1.693 176.559 174.900 -0.057 0.000 1.154 159 G CA 1.096 46.178 45.100 -0.030 0.000 0.767 159 G HN 0.480 nan 8.290 nan 0.000 0.552 160 V N 0.792 120.675 119.914 -0.052 0.000 2.594 160 V HA -0.194 3.924 4.120 -0.003 0.000 0.253 160 V C 2.420 178.441 176.094 -0.122 0.000 1.069 160 V CA 1.950 64.156 62.300 -0.157 0.000 1.082 160 V CB -0.608 31.164 31.823 -0.085 0.000 0.680 160 V HN 0.645 nan 8.190 nan 0.000 0.469 161 H N 0.258 119.316 119.070 -0.020 0.000 2.502 161 H HA -0.000 4.554 4.556 -0.003 0.000 0.283 161 H C 1.504 176.851 175.328 0.030 0.000 1.015 161 H CA 1.108 57.203 56.048 0.077 0.000 1.298 161 H CB 0.265 30.078 29.762 0.086 0.000 1.411 161 H HN 0.378 nan 8.280 nan 0.000 0.556 162 N N 0.274 118.950 118.700 -0.040 0.000 2.280 162 N HA 0.067 4.806 4.740 -0.003 0.000 0.192 162 N C 1.700 177.110 175.510 -0.166 0.000 1.109 162 N CA 0.006 52.992 53.050 -0.106 0.000 0.855 162 N CB 0.604 39.074 38.487 -0.029 0.000 0.974 162 N HN 0.390 nan 8.380 nan 0.000 0.482 163 L N -1.084 120.010 121.223 -0.216 0.000 2.269 163 L HA 0.079 4.417 4.340 -0.003 0.000 0.200 163 L C 1.394 178.133 176.870 -0.219 0.000 1.069 163 L CA 0.487 55.165 54.840 -0.271 0.000 0.804 163 L CB -0.300 41.528 42.059 -0.386 0.000 0.987 163 L HN 0.021 nan 8.230 nan 0.000 0.468 164 Y N 0.929 121.133 120.300 -0.160 0.000 2.256 164 Y HA -0.225 4.324 4.550 -0.003 0.000 0.288 164 Y C 2.618 178.423 175.900 -0.158 0.000 1.155 164 Y CA 0.969 58.977 58.100 -0.154 0.000 1.203 164 Y CB -0.465 37.909 38.460 -0.144 0.000 0.980 164 Y HN 0.062 nan 8.280 nan 0.000 0.530 165 K N -0.324 120.040 120.400 -0.060 0.000 1.984 165 K HA -0.185 4.134 4.320 -0.003 0.000 0.209 165 K C 2.125 178.681 176.600 -0.074 0.000 1.046 165 K CA 1.702 57.925 56.287 -0.107 0.000 0.934 165 K CB -0.412 31.976 32.500 -0.187 0.000 0.717 165 K HN 0.308 nan 8.250 nan 0.000 0.438 166 M N 0.117 119.660 119.600 -0.095 0.000 2.106 166 M HA -0.254 4.224 4.480 -0.003 0.000 0.259 166 M C 2.360 178.635 176.300 -0.043 0.000 1.068 166 M CA 1.533 56.786 55.300 -0.079 0.000 1.100 166 M CB -0.294 32.224 32.600 -0.137 0.000 1.351 166 M HN 0.155 nan 8.290 nan 0.000 0.404 167 M N 0.715 120.289 119.600 -0.042 0.000 2.059 167 M HA -0.074 4.404 4.480 -0.003 0.000 0.259 167 M C 2.156 178.452 176.300 -0.008 0.000 1.072 167 M CA 2.198 57.488 55.300 -0.016 0.000 1.117 167 M CB -0.760 31.838 32.600 -0.004 0.000 1.320 167 M HN 0.229 nan 8.290 nan 0.000 0.408 168 A N -0.201 122.615 122.820 -0.007 0.000 2.285 168 A HA -0.134 4.185 4.320 -0.003 0.000 0.214 168 A C 1.282 178.858 177.584 -0.014 0.000 1.188 168 A CA 1.758 53.788 52.037 -0.012 0.000 0.707 168 A CB -0.959 18.029 19.000 -0.019 0.000 0.771 168 A HN 0.721 nan 8.150 nan 0.000 0.488 169 N N -1.372 117.319 118.700 -0.014 0.000 2.197 169 N HA 0.198 4.937 4.740 -0.003 0.000 0.228 169 N C 0.895 176.405 175.510 -0.001 0.000 1.212 169 N CA 0.648 53.692 53.050 -0.010 0.000 0.883 169 N CB 0.469 38.947 38.487 -0.016 0.000 1.107 169 N HN 0.455 nan 8.380 nan 0.000 0.519 170 G N 1.368 110.170 108.800 0.002 0.000 2.361 170 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.294 170 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.294 170 G C 0.667 175.581 174.900 0.023 0.000 1.004 170 G CA 0.600 45.707 45.100 0.011 0.000 0.870 170 G HN 0.416 nan 8.290 nan 0.000 0.510 171 I N -0.824 119.766 120.570 0.033 0.000 4.057 171 I HA 0.280 4.448 4.170 -0.003 0.000 0.334 171 I C 1.233 177.450 176.117 0.166 0.000 1.308 171 I CA -0.145 61.199 61.300 0.074 0.000 1.125 171 I CB 0.447 38.482 38.000 0.058 0.000 1.034 171 I HN 0.222 nan 8.210 nan 0.000 0.401 172 L N 3.305 124.594 121.223 0.111 0.000 2.363 172 L HA 0.200 4.538 4.340 -0.003 0.000 0.286 172 L C 0.564 177.549 176.870 0.191 0.000 1.106 172 L CA 0.021 54.968 54.840 0.178 0.000 0.859 172 L CB 0.349 42.419 42.059 0.020 0.000 1.223 172 L HN 0.153 nan 8.230 nan 0.000 0.446 173 K N 3.722 124.284 120.400 0.270 0.000 2.404 173 K HA 0.160 4.478 4.320 -0.003 0.000 0.194 173 K C -0.041 176.586 176.600 0.046 0.000 1.023 173 K CA 0.242 56.554 56.287 0.042 0.000 1.094 173 K CB 0.353 32.775 32.500 -0.130 0.000 0.841 173 K HN 0.451 nan 8.250 nan 0.000 0.523 174 V N 0.097 120.082 119.914 0.119 0.000 2.808 174 V HA 0.507 4.625 4.120 -0.003 0.000 0.308 174 V C -3.118 173.025 176.094 0.081 0.000 1.099 174 V CA -2.631 59.722 62.300 0.088 0.000 0.920 174 V CB 2.756 34.632 31.823 0.087 0.000 1.014 174 V HN -0.156 nan 8.190 nan 0.000 0.425 175 P HA 0.501 nan 4.420 nan 0.000 0.267 175 P C -0.578 176.758 177.300 0.060 0.000 1.205 175 P CA 0.371 63.545 63.100 0.123 0.000 0.765 175 P CB 0.973 32.816 31.700 0.239 0.000 0.828 176 A N 3.781 126.604 122.820 0.006 0.000 2.430 176 A HA 0.783 5.101 4.320 -0.003 0.000 0.300 176 A C -0.896 176.648 177.584 -0.067 0.000 1.124 176 A CA -0.815 51.185 52.037 -0.061 0.000 0.766 176 A CB 1.183 20.109 19.000 -0.123 0.000 1.328 176 A HN 0.451 nan 8.150 nan 0.000 0.424 177 I N 1.722 122.228 120.570 -0.107 0.000 2.406 177 I HA 0.187 4.355 4.170 -0.003 0.000 0.290 177 I C -0.424 175.630 176.117 -0.106 0.000 0.999 177 I CA -0.695 60.544 61.300 -0.101 0.000 1.124 177 I CB 1.881 39.799 38.000 -0.137 0.000 1.289 177 I HN 0.755 nan 8.210 nan 0.000 0.441 178 N N 6.600 125.219 118.700 -0.134 0.000 2.605 178 N HA 0.028 4.766 4.740 -0.003 0.000 0.282 178 N C 0.554 176.099 175.510 0.059 0.000 1.206 178 N CA 0.253 53.230 53.050 -0.121 0.000 1.074 178 N CB 0.733 39.059 38.487 -0.268 0.000 1.434 178 N HN 0.424 nan 8.380 nan 0.000 0.506 179 V N 3.352 123.294 119.914 0.047 0.000 2.379 179 V HA -0.192 3.927 4.120 -0.003 0.000 0.245 179 V C 2.198 178.374 176.094 0.135 0.000 1.044 179 V CA 1.675 64.032 62.300 0.097 0.000 1.036 179 V CB -0.849 31.015 31.823 0.067 0.000 0.664 179 V HN 0.733 nan 8.190 nan 0.000 0.453 180 N N 0.910 119.681 118.700 0.118 0.000 2.021 180 N HA -0.259 4.480 4.740 -0.003 0.000 0.198 180 N C 1.282 176.901 175.510 0.182 0.000 1.041 180 N CA 2.199 55.331 53.050 0.138 0.000 0.862 180 N CB -0.315 38.243 38.487 0.118 0.000 1.048 180 N HN 0.401 nan 8.380 nan 0.000 0.427 181 D N -0.222 120.330 120.400 0.254 0.000 2.411 181 D HA -0.010 4.628 4.640 -0.003 0.000 0.226 181 D C -0.197 176.268 176.300 0.275 0.000 0.988 181 D CA 0.439 54.644 54.000 0.341 0.000 0.938 181 D CB -0.308 40.893 40.800 0.668 0.000 0.883 181 D HN 0.149 nan 8.370 nan 0.000 0.525 182 S N -0.354 115.483 115.700 0.228 0.000 2.488 182 S HA 0.038 4.506 4.470 -0.003 0.000 0.278 182 S C 1.685 176.365 174.600 0.133 0.000 1.259 182 S CA -0.599 57.699 58.200 0.163 0.000 1.061 182 S CB 1.157 64.440 63.200 0.139 0.000 0.910 182 S HN -0.077 nan 8.310 nan 0.000 0.491 183 V N 4.491 124.470 119.914 0.110 0.000 2.222 183 V HA -0.266 3.852 4.120 -0.003 0.000 0.252 183 V C 2.605 178.831 176.094 0.220 0.000 1.060 183 V CA 2.502 64.877 62.300 0.125 0.000 1.027 183 V CB -1.398 30.449 31.823 0.039 0.000 0.644 183 V HN 1.059 nan 8.190 nan 0.000 0.448 184 T N -2.534 112.093 114.554 0.123 0.000 3.440 184 T HA -0.107 4.241 4.350 -0.003 0.000 0.260 184 T C 1.315 176.043 174.700 0.046 0.000 1.188 184 T CA 1.233 63.312 62.100 -0.035 0.000 1.020 184 T CB -0.040 68.617 68.868 -0.352 0.000 0.963 184 T HN 0.416 nan 8.240 nan 0.000 0.556 185 K N 0.030 120.547 120.400 0.195 0.000 2.509 185 K HA 0.308 4.626 4.320 -0.003 0.000 0.205 185 K C 2.280 178.989 176.600 0.181 0.000 1.336 185 K CA 0.473 56.855 56.287 0.157 0.000 0.912 185 K CB -0.142 32.431 32.500 0.122 0.000 1.568 185 K HN 0.214 nan 8.250 nan 0.000 0.475 186 S N 1.631 117.421 115.700 0.151 0.000 2.355 186 S HA -0.002 4.466 4.470 -0.003 0.000 0.222 186 S C 1.220 175.828 174.600 0.012 0.000 1.031 186 S CA 1.128 59.384 58.200 0.093 0.000 0.993 186 S CB 0.037 63.294 63.200 0.094 0.000 0.859 186 S HN 0.227 nan 8.310 nan 0.000 0.453 187 K N -0.162 120.233 120.400 -0.008 0.000 2.546 187 K HA 0.160 4.478 4.320 -0.003 0.000 0.198 187 K C -0.007 176.213 176.600 -0.634 0.000 1.028 187 K CA 0.300 56.407 56.287 -0.300 0.000 1.150 187 K CB -0.035 32.277 32.500 -0.314 0.000 0.876 187 K HN 0.406 nan 8.250 nan 0.000 0.508 188 F N -0.663 119.216 119.950 -0.118 0.000 2.083 188 F HA 0.009 4.534 4.527 -0.003 0.000 0.259 188 F C 1.984 177.808 175.800 0.039 0.000 0.953 188 F CA -0.242 57.766 58.000 0.014 0.000 1.156 188 F CB 0.004 39.032 39.000 0.048 0.000 1.297 188 F HN -0.071 nan 8.300 nan 0.000 0.733 189 D N 0.857 121.410 120.400 0.255 0.000 2.084 189 D HA -0.134 4.504 4.640 -0.003 0.000 0.196 189 D C 1.337 177.787 176.300 0.250 0.000 0.985 189 D CA 1.848 56.001 54.000 0.255 0.000 0.826 189 D CB -0.213 40.702 40.800 0.191 0.000 0.978 189 D HN 0.201 nan 8.370 nan 0.000 0.456 190 N N -0.128 118.658 118.700 0.143 0.000 2.084 190 N HA -0.116 4.622 4.740 -0.003 0.000 0.190 190 N C 1.644 177.142 175.510 -0.020 0.000 1.030 190 N CA 0.905 54.010 53.050 0.091 0.000 0.849 190 N CB -0.147 38.363 38.487 0.039 0.000 1.012 190 N HN 0.122 nan 8.380 nan 0.000 0.423 191 L N -0.709 120.426 121.223 -0.148 0.000 1.995 191 L HA -0.028 4.310 4.340 -0.003 0.000 0.206 191 L C 1.365 178.095 176.870 -0.232 0.000 1.098 191 L CA 1.400 56.063 54.840 -0.295 0.000 0.762 191 L CB -0.729 40.975 42.059 -0.592 0.000 0.900 191 L HN 0.164 nan 8.230 nan 0.000 0.441 192 Y N -0.004 120.238 120.300 -0.097 0.000 2.483 192 Y HA -0.042 4.507 4.550 -0.003 0.000 0.291 192 Y C 2.289 178.092 175.900 -0.162 0.000 1.143 192 Y CA 0.715 58.762 58.100 -0.090 0.000 1.289 192 Y CB -1.510 36.937 38.460 -0.020 0.000 0.983 192 Y HN 0.290 nan 8.280 nan 0.000 0.556 193 G N -1.383 107.327 108.800 -0.151 0.000 2.404 193 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.214 193 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.214 193 G C 1.739 176.046 174.900 -0.988 0.000 1.189 193 G CA 0.988 45.615 45.100 -0.788 0.000 0.789 193 G HN 0.447 nan 8.290 nan 0.000 0.533 194 C N -0.079 118.899 119.300 -0.536 0.000 2.435 194 C HA 0.110 4.568 4.460 -0.003 0.000 0.279 194 C C 2.805 177.727 174.990 -0.113 0.000 1.321 194 C CA 0.582 59.478 59.018 -0.202 0.000 1.752 194 C CB -0.816 26.901 27.740 -0.039 0.000 1.959 194 C HN 0.543 nan 8.230 nan 0.000 0.500 195 R N 1.072 121.513 120.500 -0.098 0.000 2.139 195 R HA -0.167 4.171 4.340 -0.003 0.000 0.243 195 R C 1.856 178.141 176.300 -0.025 0.000 1.145 195 R CA 1.780 57.859 56.100 -0.034 0.000 0.976 195 R CB -0.063 30.244 30.300 0.012 0.000 0.866 195 R HN 0.677 nan 8.270 nan 0.000 0.449 196 E N -1.532 118.639 120.200 -0.048 0.000 2.372 196 E HA 0.024 4.372 4.350 -0.003 0.000 0.201 196 E C 1.751 178.362 176.600 0.019 0.000 0.938 196 E CA 0.664 57.062 56.400 -0.003 0.000 0.944 196 E CB 0.502 30.199 29.700 -0.004 0.000 0.937 196 E HN 0.323 nan 8.360 nan 0.000 0.495 197 S N 2.220 117.906 115.700 -0.024 0.000 2.377 197 S HA -0.113 4.355 4.470 -0.003 0.000 0.223 197 S C 2.167 176.809 174.600 0.069 0.000 1.030 197 S CA 0.626 58.857 58.200 0.052 0.000 0.970 197 S CB -0.419 62.874 63.200 0.154 0.000 0.830 197 S HN 0.162 nan 8.310 nan 0.000 0.473 198 L N 2.563 123.820 121.223 0.057 0.000 1.955 198 L HA -0.022 4.316 4.340 -0.003 0.000 0.213 198 L C 2.156 179.069 176.870 0.072 0.000 1.072 198 L CA 1.811 56.690 54.840 0.065 0.000 0.755 198 L CB -0.884 41.210 42.059 0.058 0.000 0.888 198 L HN 0.257 nan 8.230 nan 0.000 0.432 199 I N 0.018 120.646 120.570 0.098 0.000 2.423 199 I HA -0.240 3.928 4.170 -0.003 0.000 0.254 199 I C 2.111 178.277 176.117 0.082 0.000 1.151 199 I CA 1.678 63.048 61.300 0.116 0.000 1.421 199 I CB -1.059 37.093 38.000 0.252 0.000 1.079 199 I HN 0.487 nan 8.210 nan 0.000 0.431 200 D N 1.171 121.622 120.400 0.084 0.000 2.149 200 D HA -0.087 4.552 4.640 -0.003 0.000 0.201 200 D C 2.188 178.516 176.300 0.045 0.000 0.972 200 D CA 1.392 55.431 54.000 0.064 0.000 0.835 200 D CB -0.036 40.807 40.800 0.071 0.000 0.966 200 D HN 0.258 nan 8.370 nan 0.000 0.476 201 G N 0.738 109.567 108.800 0.048 0.000 2.414 201 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.215 201 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.215 201 G C 1.853 176.769 174.900 0.026 0.000 1.188 201 G CA 0.788 45.910 45.100 0.037 0.000 0.783 201 G HN 0.336 nan 8.290 nan 0.000 0.537 202 I N 0.420 121.008 120.570 0.030 0.000 2.052 202 I HA -0.229 3.940 4.170 -0.003 0.000 0.235 202 I C 2.847 178.964 176.117 0.000 0.000 1.046 202 I CA 1.405 62.717 61.300 0.019 0.000 1.308 202 I CB -0.366 37.647 38.000 0.022 0.000 1.031 202 I HN 0.026 nan 8.210 nan 0.000 0.395 203 K N 1.029 121.422 120.400 -0.012 0.000 2.013 203 K HA -0.263 4.056 4.320 -0.003 0.000 0.225 203 K C 2.127 178.715 176.600 -0.021 0.000 1.056 203 K CA 2.018 58.285 56.287 -0.034 0.000 0.971 203 K CB -0.721 31.753 32.500 -0.043 0.000 0.731 203 K HN 0.357 nan 8.250 nan 0.000 0.450 204 R N 0.031 120.527 120.500 -0.006 0.000 2.133 204 R HA -0.175 4.163 4.340 -0.003 0.000 0.247 204 R C 2.382 178.678 176.300 -0.008 0.000 1.151 204 R CA 1.483 57.582 56.100 -0.002 0.000 0.971 204 R CB -0.421 29.885 30.300 0.011 0.000 0.866 204 R HN 0.325 nan 8.270 nan 0.000 0.447 205 A N 0.517 123.333 122.820 -0.008 0.000 1.840 205 A HA -0.142 4.176 4.320 -0.003 0.000 0.214 205 A C 2.307 179.881 177.584 -0.017 0.000 1.198 205 A CA 1.946 53.974 52.037 -0.014 0.000 0.608 205 A CB -0.639 18.355 19.000 -0.011 0.000 0.839 205 A HN 0.488 nan 8.150 nan 0.000 0.443 206 T N -5.753 108.792 114.554 -0.014 0.000 3.039 206 T HA 0.131 4.480 4.350 -0.003 0.000 0.250 206 T C 0.587 175.272 174.700 -0.025 0.000 1.052 206 T CA 0.993 63.083 62.100 -0.016 0.000 1.125 206 T CB 0.045 68.908 68.868 -0.008 0.000 0.908 206 T HN 0.338 nan 8.240 nan 0.000 0.473 207 D N 0.411 120.791 120.400 -0.033 0.000 3.079 207 D HA -0.133 4.505 4.640 -0.003 0.000 0.214 207 D C 0.338 176.605 176.300 -0.054 0.000 1.145 207 D CA 0.732 54.705 54.000 -0.044 0.000 0.958 207 D CB -1.867 38.913 40.800 -0.034 0.000 1.117 207 D HN 0.528 nan 8.370 nan 0.000 0.416 208 V N 0.134 120.018 119.914 -0.050 0.000 3.566 208 V HA 0.177 4.295 4.120 -0.003 0.000 0.301 208 V C 0.772 176.817 176.094 -0.081 0.000 1.105 208 V CA 0.100 62.369 62.300 -0.052 0.000 1.142 208 V CB 1.060 32.860 31.823 -0.037 0.000 1.107 208 V HN 0.221 nan 8.190 nan 0.000 0.481 209 M N 3.422 122.977 119.600 -0.075 0.000 2.238 209 M HA 0.372 4.850 4.480 -0.003 0.000 0.350 209 M C 0.128 176.370 176.300 -0.097 0.000 1.138 209 M CA -0.168 55.074 55.300 -0.098 0.000 1.040 209 M CB 1.182 33.741 32.600 -0.068 0.000 1.639 209 M HN 0.585 nan 8.290 nan 0.000 0.451 210 I N 3.076 123.557 120.570 -0.148 0.000 2.206 210 I HA 0.093 4.261 4.170 -0.003 0.000 0.239 210 I C 1.118 177.222 176.117 -0.022 0.000 1.078 210 I CA 0.712 61.958 61.300 -0.091 0.000 1.367 210 I CB -1.640 36.278 38.000 -0.137 0.000 1.078 210 I HN 0.823 nan 8.210 nan 0.000 0.413 211 A N 0.659 123.471 122.820 -0.013 0.000 2.591 211 A HA 0.305 4.624 4.320 -0.003 0.000 0.244 211 A C 1.523 179.109 177.584 0.005 0.000 1.031 211 A CA 0.966 53.016 52.037 0.022 0.000 0.767 211 A CB -0.860 18.154 19.000 0.024 0.000 0.942 211 A HN 0.996 nan 8.150 nan 0.000 0.514 212 G N 1.810 110.617 108.800 0.012 0.000 2.159 212 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.256 212 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.256 212 G C 0.249 175.144 174.900 -0.009 0.000 0.977 212 G CA 0.697 45.798 45.100 0.001 0.000 0.652 212 G HN 0.821 nan 8.290 nan 0.000 0.531 213 K N -0.343 120.050 120.400 -0.012 0.000 2.168 213 K HA 0.684 5.002 4.320 -0.003 0.000 0.239 213 K C -0.143 176.434 176.600 -0.038 0.000 0.999 213 K CA -0.769 55.500 56.287 -0.030 0.000 0.900 213 K CB 2.405 34.882 32.500 -0.038 0.000 1.111 213 K HN 0.065 nan 8.250 nan 0.000 0.452 214 V N 1.417 121.287 119.914 -0.072 0.000 2.347 214 V HA 0.361 4.479 4.120 -0.003 0.000 0.280 214 V C -0.341 175.647 176.094 -0.177 0.000 1.021 214 V CA -0.828 61.415 62.300 -0.096 0.000 0.847 214 V CB 1.005 32.771 31.823 -0.095 0.000 0.990 214 V HN 0.815 nan 8.190 nan 0.000 0.444 215 A N 5.056 127.794 122.820 -0.136 0.000 2.303 215 A HA 0.811 5.129 4.320 -0.003 0.000 0.320 215 A C -0.649 176.837 177.584 -0.164 0.000 1.192 215 A CA -0.518 51.415 52.037 -0.173 0.000 0.821 215 A CB 1.393 20.352 19.000 -0.068 0.000 1.188 215 A HN 0.636 nan 8.150 nan 0.000 0.492 216 V N 3.807 123.576 119.914 -0.242 0.000 2.328 216 V HA 0.306 4.424 4.120 -0.003 0.000 0.278 216 V C -0.280 175.804 176.094 -0.017 0.000 1.021 216 V CA -0.432 61.802 62.300 -0.109 0.000 0.838 216 V CB 1.176 32.973 31.823 -0.044 0.000 0.999 216 V HN 0.599 nan 8.190 nan 0.000 0.447 217 V N 4.634 124.535 119.914 -0.022 0.000 2.333 217 V HA 0.572 4.690 4.120 -0.003 0.000 0.274 217 V C 0.672 176.771 176.094 0.008 0.000 1.028 217 V CA -0.539 61.761 62.300 0.001 0.000 0.851 217 V CB 1.488 33.301 31.823 -0.016 0.000 1.000 217 V HN 0.917 nan 8.190 nan 0.000 0.456 218 A N 4.352 127.188 122.820 0.027 0.000 2.415 218 A HA 0.715 5.033 4.320 -0.003 0.000 0.309 218 A C 0.802 178.404 177.584 0.029 0.000 1.356 218 A CA 0.404 52.452 52.037 0.019 0.000 0.998 218 A CB -0.393 18.614 19.000 0.012 0.000 1.145 218 A HN 1.905 nan 8.150 nan 0.000 0.545 219 G N 1.013 109.838 108.800 0.040 0.000 3.448 219 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.685 219 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.685 219 G C -0.691 174.273 174.900 0.106 0.000 1.151 219 G CA -0.596 44.538 45.100 0.057 0.000 1.023 219 G HN 1.098 nan 8.290 nan 0.000 0.499 220 Y N 3.108 123.375 120.300 -0.055 0.000 2.928 220 Y HA 0.512 5.060 4.550 -0.003 0.000 0.390 220 Y C 1.230 177.098 175.900 -0.052 0.000 1.101 220 Y CA -0.113 57.941 58.100 -0.076 0.000 1.777 220 Y CB -0.011 38.398 38.460 -0.086 0.000 1.720 220 Y HN 0.798 nan 8.280 nan 0.000 0.484 221 G N 0.033 108.756 108.800 -0.128 0.000 2.532 221 G HA2 0.036 3.994 3.960 -0.003 0.000 0.291 221 G HA3 0.036 3.994 3.960 -0.003 0.000 0.291 221 G C 0.641 175.399 174.900 -0.237 0.000 1.349 221 G CA -0.258 44.752 45.100 -0.149 0.000 1.038 221 G HN 0.326 nan 8.290 nan 0.000 0.518 222 D N -0.979 119.319 120.400 -0.170 0.000 2.149 222 D HA -0.174 4.465 4.640 -0.003 0.000 0.194 222 D C 2.621 178.819 176.300 -0.170 0.000 1.001 222 D CA 1.233 55.121 54.000 -0.187 0.000 0.849 222 D CB -0.066 40.662 40.800 -0.121 0.000 0.939 222 D HN 0.064 nan 8.370 nan 0.000 0.449 223 V N 1.059 120.913 119.914 -0.100 0.000 2.427 223 V HA -0.145 3.973 4.120 -0.003 0.000 0.248 223 V C 2.568 178.612 176.094 -0.082 0.000 1.051 223 V CA 1.980 64.245 62.300 -0.058 0.000 1.048 223 V CB -0.695 31.126 31.823 -0.003 0.000 0.666 223 V HN 0.251 nan 8.190 nan 0.000 0.456 224 G N -0.375 108.355 108.800 -0.117 0.000 2.403 224 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.216 224 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.216 224 G C 1.612 176.399 174.900 -0.189 0.000 1.154 224 G CA 0.398 45.444 45.100 -0.091 0.000 0.784 224 G HN 0.454 nan 8.290 nan 0.000 0.538 225 K N 0.394 120.526 120.400 -0.447 0.000 2.057 225 K HA -0.057 4.261 4.320 -0.003 0.000 0.207 225 K C 2.707 179.214 176.600 -0.156 0.000 1.049 225 K CA 1.150 57.160 56.287 -0.460 0.000 0.931 225 K CB -0.371 31.828 32.500 -0.502 0.000 0.714 225 K HN 0.280 nan 8.250 nan 0.000 0.440 226 G N 1.126 109.841 108.800 -0.141 0.000 2.395 226 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.214 226 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.214 226 G C 1.718 176.602 174.900 -0.027 0.000 1.177 226 G CA 0.634 45.688 45.100 -0.076 0.000 0.794 226 G HN 0.278 nan 8.290 nan 0.000 0.532 227 C N 1.132 120.417 119.300 -0.025 0.000 2.425 227 C HA 0.177 4.635 4.460 -0.003 0.000 0.277 227 C C 3.501 178.506 174.990 0.025 0.000 1.280 227 C CA 0.733 59.756 59.018 0.009 0.000 1.744 227 C CB -0.957 26.791 27.740 0.013 0.000 1.989 227 C HN 0.555 nan 8.230 nan 0.000 0.491 228 A N 0.099 122.924 122.820 0.008 0.000 1.851 228 A HA -0.297 4.022 4.320 -0.003 0.000 0.216 228 A C 2.165 179.825 177.584 0.128 0.000 1.195 228 A CA 2.030 54.066 52.037 -0.002 0.000 0.622 228 A CB -0.949 17.942 19.000 -0.182 0.000 0.831 228 A HN 0.685 nan 8.150 nan 0.000 0.444 229 Q N -0.724 119.162 119.800 0.144 0.000 2.135 229 Q HA -0.157 4.181 4.340 -0.003 0.000 0.204 229 Q C 2.159 178.190 176.000 0.053 0.000 0.981 229 Q CA 1.605 57.496 55.803 0.148 0.000 0.856 229 Q CB -0.337 28.464 28.738 0.106 0.000 0.902 229 Q HN 0.649 nan 8.270 nan 0.000 0.425 230 A N 0.621 123.456 122.820 0.024 0.000 1.832 230 A HA -0.175 4.143 4.320 -0.003 0.000 0.214 230 A C 2.018 179.619 177.584 0.029 0.000 1.200 230 A CA 1.377 53.397 52.037 -0.029 0.000 0.610 230 A CB -0.930 18.082 19.000 0.021 0.000 0.842 230 A HN 0.423 nan 8.150 nan 0.000 0.444 231 L N -0.945 120.354 121.223 0.127 0.000 2.043 231 L HA -0.250 4.088 4.340 -0.003 0.000 0.212 231 L C 2.875 179.846 176.870 0.168 0.000 1.075 231 L CA 1.771 56.724 54.840 0.188 0.000 0.752 231 L CB -0.558 41.572 42.059 0.118 0.000 0.891 231 L HN 0.364 nan 8.230 nan 0.000 0.432 232 R N 0.160 120.738 120.500 0.131 0.000 2.083 232 R HA -0.140 4.198 4.340 -0.003 0.000 0.237 232 R C 2.109 178.444 176.300 0.059 0.000 1.137 232 R CA 1.632 57.801 56.100 0.116 0.000 0.951 232 R CB -0.678 29.726 30.300 0.172 0.000 0.851 232 R HN 0.474 nan 8.270 nan 0.000 0.434 233 G N -1.193 107.600 108.800 -0.012 0.000 2.776 233 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.209 233 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.209 233 G C 0.781 175.633 174.900 -0.081 0.000 1.145 233 G CA -0.071 44.977 45.100 -0.087 0.000 0.791 233 G HN 0.191 nan 8.290 nan 0.000 0.530 234 F N 0.182 120.143 119.950 0.019 0.000 2.749 234 F HA 0.339 4.863 4.527 -0.003 0.000 0.300 234 F C 1.897 177.701 175.800 0.006 0.000 1.103 234 F CA -0.282 57.724 58.000 0.011 0.000 1.342 234 F CB 0.649 39.656 39.000 0.011 0.000 1.098 234 F HN 0.235 nan 8.300 nan 0.000 0.586 235 G N 0.058 108.964 108.800 0.177 0.000 2.148 235 G HA2 0.014 3.972 3.960 -0.003 0.000 0.203 235 G HA3 0.014 3.972 3.960 -0.003 0.000 0.203 235 G C 0.193 175.137 174.900 0.073 0.000 0.993 235 G CA -0.158 45.002 45.100 0.100 0.000 0.661 235 G HN 0.576 nan 8.290 nan 0.000 0.518 236 A N -0.133 122.741 122.820 0.090 0.000 2.303 236 A HA 0.854 5.172 4.320 -0.003 0.000 0.317 236 A C 0.443 178.056 177.584 0.049 0.000 1.149 236 A CA -0.172 51.900 52.037 0.058 0.000 0.822 236 A CB 0.719 19.759 19.000 0.065 0.000 1.131 236 A HN 0.636 nan 8.150 nan 0.000 0.493 237 R N 1.390 121.905 120.500 0.025 0.000 2.254 237 R HA 0.515 4.853 4.340 -0.003 0.000 0.318 237 R C -1.498 174.823 176.300 0.036 0.000 1.031 237 R CA -0.192 55.923 56.100 0.025 0.000 0.905 237 R CB 0.734 31.037 30.300 0.004 0.000 1.050 237 R HN 0.451 nan 8.270 nan 0.000 0.456 238 V N 7.154 127.124 119.914 0.093 0.000 2.334 238 V HA 0.330 4.449 4.120 -0.003 0.000 0.281 238 V C -0.016 176.140 176.094 0.103 0.000 1.016 238 V CA -0.690 61.675 62.300 0.108 0.000 0.832 238 V CB 1.302 33.245 31.823 0.199 0.000 0.999 238 V HN 0.688 nan 8.190 nan 0.000 0.439 239 I N 5.742 126.318 120.570 0.010 0.000 2.365 239 I HA 0.436 4.604 4.170 -0.003 0.000 0.291 239 I C -0.277 175.808 176.117 -0.053 0.000 1.004 239 I CA -0.055 61.240 61.300 -0.009 0.000 1.311 239 I CB 1.384 39.371 38.000 -0.020 0.000 1.401 239 I HN 0.428 nan 8.210 nan 0.000 0.491 240 I N 4.913 125.433 120.570 -0.084 0.000 2.433 240 I HA 0.333 4.501 4.170 -0.003 0.000 0.292 240 I C 0.113 176.176 176.117 -0.090 0.000 1.001 240 I CA -0.101 61.115 61.300 -0.140 0.000 1.119 240 I CB 2.143 39.940 38.000 -0.338 0.000 1.289 240 I HN 0.614 nan 8.210 nan 0.000 0.438 241 T N 3.228 117.749 114.554 -0.055 0.000 2.823 241 T HA 0.691 5.039 4.350 -0.003 0.000 0.279 241 T C -0.568 174.124 174.700 -0.013 0.000 0.998 241 T CA -0.540 61.541 62.100 -0.032 0.000 0.994 241 T CB 1.686 70.538 68.868 -0.026 0.000 0.960 241 T HN 0.513 nan 8.240 nan 0.000 0.448 242 E N 1.772 121.967 120.200 -0.008 0.000 2.412 242 E HA 0.313 4.661 4.350 -0.003 0.000 0.279 242 E C 0.341 176.947 176.600 0.011 0.000 0.984 242 E CA -0.594 55.814 56.400 0.013 0.000 0.788 242 E CB 2.227 31.945 29.700 0.029 0.000 1.277 242 E HN 0.839 nan 8.360 nan 0.000 0.455 243 I N -2.528 118.053 120.570 0.018 0.000 4.181 243 I HA 0.362 4.530 4.170 -0.003 0.000 0.331 243 I C 0.291 176.420 176.117 0.019 0.000 1.312 243 I CA 0.017 61.326 61.300 0.015 0.000 1.146 243 I CB 0.744 38.752 38.000 0.014 0.000 1.074 243 I HN 0.022 nan 8.210 nan 0.000 0.402 244 E N 3.539 123.755 120.200 0.027 0.000 2.146 244 E HA 0.277 4.625 4.350 -0.003 0.000 0.282 244 E C -1.674 174.944 176.600 0.031 0.000 0.989 244 E CA -2.075 54.343 56.400 0.030 0.000 0.799 244 E CB 1.667 31.389 29.700 0.038 0.000 1.088 244 E HN 0.130 nan 8.360 nan 0.000 0.397 245 P HA -0.145 nan 4.420 nan 0.000 0.215 245 P C 1.478 178.794 177.300 0.028 0.000 1.153 245 P CA 1.094 64.206 63.100 0.020 0.000 0.853 245 P CB 0.428 32.137 31.700 0.014 0.000 0.788 246 I N -0.054 120.535 120.570 0.032 0.000 2.163 246 I HA -0.199 3.969 4.170 -0.003 0.000 0.240 246 I C 2.438 178.593 176.117 0.065 0.000 1.081 246 I CA 1.311 62.634 61.300 0.038 0.000 1.353 246 I CB -0.681 37.337 38.000 0.031 0.000 1.054 246 I HN -0.058 nan 8.210 nan 0.000 0.407 247 N N 0.743 119.490 118.700 0.080 0.000 2.223 247 N HA -0.159 4.579 4.740 -0.003 0.000 0.185 247 N C 1.877 177.488 175.510 0.170 0.000 1.016 247 N CA 1.312 54.450 53.050 0.147 0.000 0.863 247 N CB -0.046 38.520 38.487 0.131 0.000 0.983 247 N HN 0.351 nan 8.380 nan 0.000 0.429 248 A N 1.442 124.309 122.820 0.077 0.000 1.873 248 A HA -0.086 4.233 4.320 -0.003 0.000 0.215 248 A C 2.177 179.766 177.584 0.008 0.000 1.186 248 A CA 0.770 52.818 52.037 0.019 0.000 0.616 248 A CB -0.702 18.304 19.000 0.010 0.000 0.823 248 A HN 0.165 nan 8.150 nan 0.000 0.442 249 L N 0.150 121.390 121.223 0.028 0.000 2.042 249 L HA -0.235 4.103 4.340 -0.003 0.000 0.210 249 L C 2.542 179.438 176.870 0.043 0.000 1.076 249 L CA 2.167 57.022 54.840 0.025 0.000 0.749 249 L CB -0.805 41.270 42.059 0.026 0.000 0.893 249 L HN 0.510 nan 8.230 nan 0.000 0.432 250 Q N -0.893 118.960 119.800 0.088 0.000 1.985 250 Q HA -0.292 4.047 4.340 -0.003 0.000 0.207 250 Q C 2.245 178.333 176.000 0.147 0.000 0.996 250 Q CA 2.111 58.011 55.803 0.160 0.000 0.851 250 Q CB -0.548 28.353 28.738 0.272 0.000 0.921 250 Q HN 0.679 nan 8.270 nan 0.000 0.418 251 A N 1.146 123.940 122.820 -0.042 0.000 1.903 251 A HA -0.251 4.068 4.320 -0.003 0.000 0.219 251 A C 2.325 179.921 177.584 0.019 0.000 1.191 251 A CA 2.120 53.956 52.037 -0.335 0.000 0.638 251 A CB -1.007 17.487 19.000 -0.844 0.000 0.823 251 A HN 0.474 nan 8.150 nan 0.000 0.451 252 A N -1.137 121.672 122.820 -0.019 0.000 1.902 252 A HA -0.092 4.226 4.320 -0.003 0.000 0.217 252 A C 2.062 179.645 177.584 -0.002 0.000 1.181 252 A CA 1.815 53.849 52.037 -0.005 0.000 0.623 252 A CB -0.441 18.552 19.000 -0.012 0.000 0.818 252 A HN 0.463 nan 8.150 nan 0.000 0.443 253 M N -0.809 118.801 119.600 0.017 0.000 2.659 253 M HA 0.023 4.501 4.480 -0.003 0.000 0.243 253 M C 1.175 177.480 176.300 0.007 0.000 1.111 253 M CA 0.930 56.237 55.300 0.012 0.000 1.070 253 M CB -0.467 32.150 32.600 0.027 0.000 1.525 253 M HN 0.321 nan 8.290 nan 0.000 0.517 254 E N -0.273 119.936 120.200 0.015 0.000 2.481 254 E HA 0.224 4.572 4.350 -0.003 0.000 0.198 254 E C 1.274 177.713 176.600 -0.268 0.000 1.027 254 E CA 0.582 56.959 56.400 -0.038 0.000 0.900 254 E CB 0.174 29.987 29.700 0.188 0.000 0.993 254 E HN 0.534 nan 8.360 nan 0.000 0.482 255 G N -0.239 108.449 108.800 -0.186 0.000 2.195 255 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.246 255 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.246 255 G C -0.151 174.609 174.900 -0.233 0.000 0.984 255 G CA 0.171 45.137 45.100 -0.223 0.000 0.633 255 G HN 0.217 nan 8.290 nan 0.000 0.525 256 Y N 1.779 122.023 120.300 -0.094 0.000 2.425 256 Y HA 0.426 4.975 4.550 -0.003 0.000 0.331 256 Y C 0.973 176.805 175.900 -0.114 0.000 1.157 256 Y CA -0.014 58.014 58.100 -0.120 0.000 1.372 256 Y CB 0.613 38.947 38.460 -0.211 0.000 1.253 256 Y HN 0.413 nan 8.280 nan 0.000 0.536 257 E N 2.299 122.541 120.200 0.070 0.000 2.289 257 E HA 0.460 4.808 4.350 -0.003 0.000 0.278 257 E C -1.625 174.973 176.600 -0.003 0.000 1.032 257 E CA -0.582 55.827 56.400 0.016 0.000 0.854 257 E CB 0.790 30.494 29.700 0.007 0.000 1.046 257 E HN 0.405 nan 8.360 nan 0.000 0.409 258 V N 5.230 125.131 119.914 -0.022 0.000 2.384 258 V HA 0.386 4.504 4.120 -0.003 0.000 0.287 258 V C 0.353 176.432 176.094 -0.025 0.000 1.020 258 V CA -0.085 62.191 62.300 -0.041 0.000 0.850 258 V CB 0.784 32.573 31.823 -0.057 0.000 0.987 258 V HN 1.014 nan 8.190 nan 0.000 0.436 259 T N 0.688 115.228 114.554 -0.023 0.000 2.565 259 T HA 0.623 4.971 4.350 -0.003 0.000 0.253 259 T C -0.025 174.665 174.700 -0.016 0.000 0.868 259 T CA -0.162 61.929 62.100 -0.014 0.000 1.213 259 T CB 1.751 70.615 68.868 -0.007 0.000 1.518 259 T HN 0.663 nan 8.240 nan 0.000 0.474 260 T N -1.098 113.449 114.554 -0.011 0.000 2.863 260 T HA 0.499 4.848 4.350 -0.003 0.000 0.285 260 T C 1.028 175.710 174.700 -0.030 0.000 1.009 260 T CA -0.756 61.335 62.100 -0.015 0.000 0.989 260 T CB 1.598 70.466 68.868 -0.001 0.000 1.004 260 T HN 0.496 nan 8.240 nan 0.000 0.455 261 M N 1.797 121.352 119.600 -0.075 0.000 2.116 261 M HA -0.163 4.315 4.480 -0.003 0.000 0.255 261 M C 1.385 177.594 176.300 -0.151 0.000 1.075 261 M CA 1.850 57.030 55.300 -0.201 0.000 1.087 261 M CB -1.169 31.163 32.600 -0.447 0.000 1.340 261 M HN 0.789 nan 8.290 nan 0.000 0.402 262 D N -0.330 120.083 120.400 0.021 0.000 2.149 262 D HA -0.187 4.451 4.640 -0.003 0.000 0.194 262 D C 2.037 178.372 176.300 0.058 0.000 1.001 262 D CA 1.436 55.506 54.000 0.118 0.000 0.849 262 D CB -0.187 40.664 40.800 0.085 0.000 0.939 262 D HN 0.430 nan 8.370 nan 0.000 0.449 263 E N -0.054 120.163 120.200 0.028 0.000 2.075 263 E HA 0.089 4.438 4.350 -0.003 0.000 0.190 263 E C 2.039 178.660 176.600 0.035 0.000 0.969 263 E CA 0.687 57.103 56.400 0.028 0.000 0.815 263 E CB -0.373 29.337 29.700 0.017 0.000 0.776 263 E HN 0.153 nan 8.360 nan 0.000 0.457 264 A N 1.445 124.280 122.820 0.025 0.000 1.851 264 A HA -0.258 4.060 4.320 -0.003 0.000 0.216 264 A C 2.624 180.285 177.584 0.127 0.000 1.195 264 A CA 2.285 54.352 52.037 0.051 0.000 0.622 264 A CB -1.461 17.560 19.000 0.035 0.000 0.831 264 A HN 0.539 nan 8.150 nan 0.000 0.444 265 C N -0.010 119.354 119.300 0.106 0.000 2.399 265 C HA -0.237 4.221 4.460 -0.003 0.000 0.282 265 C C 2.323 177.453 174.990 0.233 0.000 1.227 265 C CA 1.456 60.565 59.018 0.153 0.000 1.827 265 C CB -1.692 25.982 27.740 -0.109 0.000 2.068 265 C HN 0.660 nan 8.230 nan 0.000 0.500 266 K N 0.531 121.019 120.400 0.147 0.000 2.296 266 K HA 0.018 4.336 4.320 -0.003 0.000 0.200 266 K C 2.071 178.750 176.600 0.132 0.000 1.048 266 K CA 1.052 57.419 56.287 0.134 0.000 0.966 266 K CB -0.147 32.405 32.500 0.087 0.000 0.754 266 K HN 0.521 nan 8.250 nan 0.000 0.466 267 E N 1.200 121.467 120.200 0.111 0.000 2.079 267 E HA 0.028 4.377 4.350 -0.003 0.000 0.191 267 E C 1.094 177.700 176.600 0.009 0.000 0.961 267 E CA 0.356 56.789 56.400 0.055 0.000 0.823 267 E CB -0.230 29.484 29.700 0.023 0.000 0.789 267 E HN 0.272 nan 8.360 nan 0.000 0.459 268 G N 1.317 110.078 108.800 -0.064 0.000 2.562 268 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.233 268 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.233 268 G C 0.558 175.232 174.900 -0.376 0.000 1.266 268 G CA -0.159 44.706 45.100 -0.392 0.000 0.852 268 G HN 0.202 nan 8.290 nan 0.000 0.581 269 N N -0.229 118.236 118.700 -0.390 0.000 2.382 269 N HA 0.095 4.833 4.740 -0.003 0.000 0.200 269 N C 0.028 175.424 175.510 -0.190 0.000 1.122 269 N CA 0.260 53.209 53.050 -0.169 0.000 0.870 269 N CB 1.068 39.503 38.487 -0.086 0.000 1.176 269 N HN 0.351 nan 8.380 nan 0.000 0.474 270 I N 1.081 121.428 120.570 -0.373 0.000 2.447 270 I HA 0.320 4.488 4.170 -0.003 0.000 0.287 270 I C -1.353 174.536 176.117 -0.380 0.000 1.023 270 I CA -0.552 60.624 61.300 -0.207 0.000 1.083 270 I CB 1.539 39.482 38.000 -0.095 0.000 1.245 270 I HN -0.210 nan 8.210 nan 0.000 0.434 271 F N 5.982 125.957 119.950 0.042 0.000 2.427 271 F HA 0.560 5.085 4.527 -0.003 0.000 0.348 271 F C -0.190 175.630 175.800 0.033 0.000 1.125 271 F CA -0.885 57.131 58.000 0.026 0.000 0.989 271 F CB 1.565 40.579 39.000 0.024 0.000 1.165 271 F HN -0.004 nan 8.300 nan 0.000 0.442 272 V N 2.077 122.082 119.914 0.151 0.000 2.495 272 V HA 0.508 4.626 4.120 -0.003 0.000 0.298 272 V C -0.206 175.942 176.094 0.090 0.000 1.031 272 V CA -0.868 61.496 62.300 0.107 0.000 0.871 272 V CB 2.077 33.940 31.823 0.065 0.000 0.988 272 V HN 0.771 nan 8.190 nan 0.000 0.432 273 T N -0.368 114.236 114.554 0.084 0.000 2.756 273 T HA 0.392 4.740 4.350 -0.003 0.000 0.290 273 T C 0.583 175.315 174.700 0.053 0.000 0.985 273 T CA 0.143 62.282 62.100 0.064 0.000 0.955 273 T CB 1.286 70.194 68.868 0.066 0.000 0.930 273 T HN 0.841 nan 8.240 nan 0.000 0.451 274 T N 0.174 114.753 114.554 0.042 0.000 3.040 274 T HA 0.219 4.568 4.350 -0.003 0.000 0.266 274 T C 0.808 175.526 174.700 0.030 0.000 1.005 274 T CA -0.115 62.005 62.100 0.034 0.000 0.906 274 T CB -0.071 68.809 68.868 0.020 0.000 1.082 274 T HN 0.584 nan 8.240 nan 0.000 0.531 275 T N 1.155 115.727 114.554 0.031 0.000 2.734 275 T HA 0.434 4.782 4.350 -0.003 0.000 0.314 275 T C 1.410 176.126 174.700 0.026 0.000 1.057 275 T CA 0.475 62.589 62.100 0.023 0.000 1.047 275 T CB 0.504 69.385 68.868 0.021 0.000 0.991 275 T HN 0.418 nan 8.240 nan 0.000 0.540 276 G N -0.980 107.824 108.800 0.007 0.000 3.192 276 G HA2 0.312 4.270 3.960 -0.003 0.000 0.239 276 G HA3 0.312 4.270 3.960 -0.003 0.000 0.239 276 G C 0.463 175.368 174.900 0.007 0.000 1.084 276 G CA 0.047 45.149 45.100 0.003 0.000 0.784 276 G HN 0.942 nan 8.290 nan 0.000 0.540 277 C N -0.282 119.026 119.300 0.013 0.000 2.822 277 C HA 0.852 5.311 4.460 -0.003 0.000 0.341 277 C C 0.948 175.961 174.990 0.038 0.000 1.301 277 C CA -0.660 58.370 59.018 0.021 0.000 1.706 277 C CB 1.230 28.971 27.740 0.002 0.000 2.178 277 C HN 0.354 nan 8.230 nan 0.000 0.481 278 V N -0.040 119.896 119.914 0.037 0.000 3.489 278 V HA 0.417 4.535 4.120 -0.003 0.000 0.297 278 V C 0.123 176.230 176.094 0.023 0.000 1.071 278 V CA 0.213 62.535 62.300 0.038 0.000 1.074 278 V CB 0.062 31.906 31.823 0.035 0.000 1.188 278 V HN 1.021 nan 8.190 nan 0.000 0.458 279 D N -0.401 120.011 120.400 0.019 0.000 2.697 279 D HA -0.168 4.470 4.640 -0.003 0.000 0.235 279 D C 0.614 176.911 176.300 -0.004 0.000 1.167 279 D CA 0.706 54.705 54.000 -0.001 0.000 0.656 279 D CB -0.639 40.156 40.800 -0.009 0.000 1.025 279 D HN 0.487 nan 8.370 nan 0.000 0.419 280 I N -0.481 120.085 120.570 -0.008 0.000 2.385 280 I HA 0.040 4.208 4.170 -0.003 0.000 0.244 280 I C 1.508 177.577 176.117 -0.080 0.000 1.089 280 I CA 0.719 62.002 61.300 -0.028 0.000 1.410 280 I CB -0.058 37.932 38.000 -0.017 0.000 1.117 280 I HN 0.089 nan 8.210 nan 0.000 0.429 281 I N 2.482 122.982 120.570 -0.117 0.000 2.405 281 I HA 0.189 4.357 4.170 -0.003 0.000 0.280 281 I C -0.727 175.177 176.117 -0.355 0.000 1.027 281 I CA -0.341 60.799 61.300 -0.266 0.000 1.161 281 I CB 1.196 38.973 38.000 -0.371 0.000 1.300 281 I HN -0.108 nan 8.210 nan 0.000 0.463 282 L N 4.127 125.217 121.223 -0.222 0.000 2.431 282 L HA 0.505 4.843 4.340 -0.003 0.000 0.260 282 L C 1.725 177.962 176.870 -1.055 0.000 1.098 282 L CA 0.080 54.583 54.840 -0.562 0.000 0.800 282 L CB 0.751 42.510 42.059 -0.501 0.000 1.210 282 L HN 0.567 nan 8.230 nan 0.000 0.465 283 G N 0.505 108.572 108.800 -1.222 0.000 2.469 283 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.219 283 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.219 283 G C 1.484 175.669 174.900 -1.191 0.000 1.150 283 G CA 1.029 44.814 45.100 -2.192 0.000 0.763 283 G HN 0.761 nan 8.290 nan 0.000 0.561 284 R N -0.418 119.583 120.500 -0.831 0.000 2.261 284 R HA -0.090 4.248 4.340 -0.003 0.000 0.236 284 R C 1.894 177.873 176.300 -0.534 0.000 1.141 284 R CA 1.935 57.699 56.100 -0.559 0.000 1.001 284 R CB -0.623 29.349 30.300 -0.546 0.000 0.866 284 R HN 0.583 nan 8.270 nan 0.000 0.468 285 H N -1.582 117.154 119.070 -0.557 0.000 2.516 285 H HA 0.121 4.675 4.556 -0.003 0.000 0.284 285 H C 1.158 176.219 175.328 -0.445 0.000 0.999 285 H CA 0.676 56.416 56.048 -0.514 0.000 1.303 285 H CB 0.140 29.495 29.762 -0.678 0.000 1.452 285 H HN 0.087 nan 8.280 nan 0.000 0.530 286 F N 1.718 121.487 119.950 -0.301 0.000 2.171 286 F HA -0.122 4.403 4.527 -0.003 0.000 0.300 286 F C 1.912 177.696 175.800 -0.027 0.000 1.090 286 F CA 1.171 59.058 58.000 -0.189 0.000 1.293 286 F CB -0.445 38.399 39.000 -0.260 0.000 1.013 286 F HN 0.206 nan 8.300 nan 0.000 0.486 287 E N -0.383 119.888 120.200 0.120 0.000 2.472 287 E HA -0.157 4.191 4.350 -0.003 0.000 0.200 287 E C 1.464 178.103 176.600 0.066 0.000 1.046 287 E CA 0.653 57.129 56.400 0.127 0.000 0.871 287 E CB -0.245 29.519 29.700 0.106 0.000 0.806 287 E HN 0.608 nan 8.360 nan 0.000 0.533 288 Q N -0.573 119.267 119.800 0.067 0.000 2.214 288 Q HA 0.214 4.552 4.340 -0.003 0.000 0.229 288 Q C 0.456 176.550 176.000 0.156 0.000 0.835 288 Q CA -0.232 55.620 55.803 0.082 0.000 0.953 288 Q CB 0.582 29.353 28.738 0.054 0.000 1.131 288 Q HN 0.240 nan 8.270 nan 0.000 0.501 289 M N 1.604 121.317 119.600 0.189 0.000 2.250 289 M HA 0.043 4.521 4.480 -0.003 0.000 0.325 289 M C 0.207 176.711 176.300 0.340 0.000 1.084 289 M CA 0.662 56.118 55.300 0.261 0.000 1.161 289 M CB 0.568 33.317 32.600 0.247 0.000 1.481 289 M HN -0.130 nan 8.290 nan 0.000 0.449 290 K N 1.049 121.605 120.400 0.260 0.000 2.276 290 K HA 0.005 4.323 4.320 -0.003 0.000 0.259 290 K C -0.462 176.126 176.600 -0.020 0.000 1.001 290 K CA -0.391 55.965 56.287 0.114 0.000 0.927 290 K CB 0.313 32.860 32.500 0.079 0.000 0.969 290 K HN 0.515 nan 8.250 nan 0.000 0.490 291 D N 1.413 121.588 120.400 -0.375 0.000 2.488 291 D HA -0.077 4.561 4.640 -0.003 0.000 0.238 291 D C -0.240 176.017 176.300 -0.071 0.000 1.138 291 D CA 0.712 54.498 54.000 -0.358 0.000 0.873 291 D CB 0.330 40.866 40.800 -0.440 0.000 1.183 291 D HN 0.480 nan 8.370 nan 0.000 0.458 292 D N 0.863 121.270 120.400 0.012 0.000 2.837 292 D HA -0.193 4.445 4.640 -0.003 0.000 0.230 292 D C -0.524 175.831 176.300 0.091 0.000 1.152 292 D CA 0.983 55.014 54.000 0.051 0.000 0.736 292 D CB -1.240 39.570 40.800 0.017 0.000 1.084 292 D HN 0.559 nan 8.370 nan 0.000 0.429 293 A N 0.026 122.938 122.820 0.152 0.000 2.483 293 A HA 0.414 4.732 4.320 -0.003 0.000 0.238 293 A C 0.768 178.495 177.584 0.239 0.000 1.070 293 A CA 0.170 52.347 52.037 0.234 0.000 0.770 293 A CB 0.444 19.695 19.000 0.418 0.000 1.008 293 A HN 0.338 nan 8.150 nan 0.000 0.497 294 I N 2.225 122.934 120.570 0.231 0.000 2.321 294 I HA 0.327 4.495 4.170 -0.003 0.000 0.291 294 I C -0.659 175.642 176.117 0.307 0.000 0.998 294 I CA -0.419 61.002 61.300 0.202 0.000 1.227 294 I CB 1.492 39.557 38.000 0.108 0.000 1.368 294 I HN 0.286 nan 8.210 nan 0.000 0.466 295 V N 5.970 126.054 119.914 0.283 0.000 2.555 295 V HA 0.620 4.738 4.120 -0.003 0.000 0.302 295 V C -0.217 176.004 176.094 0.212 0.000 1.038 295 V CA -0.514 61.968 62.300 0.304 0.000 0.887 295 V CB 1.638 33.654 31.823 0.322 0.000 0.991 295 V HN 1.006 nan 8.190 nan 0.000 0.434 296 C N 2.406 121.822 119.300 0.192 0.000 3.307 296 C HA 0.821 5.279 4.460 -0.003 0.000 0.333 296 C C -1.024 174.042 174.990 0.127 0.000 1.291 296 C CA -1.030 58.073 59.018 0.142 0.000 1.273 296 C CB 1.081 28.887 27.740 0.110 0.000 1.580 296 C HN 0.960 nan 8.230 nan 0.000 0.481 297 N N 0.003 118.767 118.700 0.107 0.000 2.284 297 N HA 0.667 5.405 4.740 -0.003 0.000 0.300 297 N C -0.520 175.031 175.510 0.069 0.000 1.047 297 N CA -0.793 52.312 53.050 0.091 0.000 0.821 297 N CB 1.748 40.294 38.487 0.099 0.000 1.337 297 N HN 0.900 nan 8.380 nan 0.000 0.482 298 I N 1.575 122.179 120.570 0.057 0.000 4.181 298 I HA 0.465 4.633 4.170 -0.003 0.000 0.331 298 I C 1.128 177.258 176.117 0.022 0.000 1.312 298 I CA -0.243 61.080 61.300 0.039 0.000 1.146 298 I CB -0.160 37.868 38.000 0.047 0.000 1.074 298 I HN 0.713 nan 8.210 nan 0.000 0.402 299 G N -0.621 108.202 108.800 0.038 0.000 2.680 299 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.274 299 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.274 299 G C 0.505 175.408 174.900 0.004 0.000 1.292 299 G CA 0.481 45.606 45.100 0.042 0.000 1.007 299 G HN 0.464 nan 8.290 nan 0.000 0.578 300 H N -1.138 117.862 119.070 -0.116 0.000 2.307 300 H HA 0.137 4.691 4.556 -0.003 0.000 0.303 300 H C 0.395 175.424 175.328 -0.498 0.000 1.073 300 H CA 1.048 56.879 56.048 -0.361 0.000 1.338 300 H CB 0.056 29.456 29.762 -0.603 0.000 1.389 300 H HN 0.268 nan 8.280 nan 0.000 0.503 301 F N 0.345 120.437 119.950 0.236 0.000 2.497 301 F HA 0.173 4.698 4.527 -0.003 0.000 0.331 301 F C -0.026 175.831 175.800 0.094 0.000 1.060 301 F CA -1.192 56.898 58.000 0.149 0.000 0.989 301 F CB 0.858 39.927 39.000 0.116 0.000 1.245 301 F HN 0.173 nan 8.300 nan 0.000 0.486 302 D N -0.441 120.127 120.400 0.281 0.000 2.563 302 D HA 0.376 5.014 4.640 -0.003 0.000 0.222 302 D C -0.062 176.331 176.300 0.155 0.000 1.145 302 D CA -0.285 53.825 54.000 0.184 0.000 1.001 302 D CB 0.275 41.171 40.800 0.160 0.000 1.049 302 D HN 0.336 nan 8.370 nan 0.000 0.515 303 V N -1.833 118.168 119.914 0.145 0.000 3.663 303 V HA 0.191 4.309 4.120 -0.003 0.000 0.353 303 V C 0.969 177.118 176.094 0.092 0.000 1.551 303 V CA -0.416 61.949 62.300 0.109 0.000 1.331 303 V CB -0.348 31.529 31.823 0.090 0.000 1.059 303 V HN 0.282 nan 8.190 nan 0.000 0.502 304 E N 1.835 122.094 120.200 0.098 0.000 2.190 304 E HA 0.300 4.648 4.350 -0.003 0.000 0.191 304 E C 0.389 177.026 176.600 0.061 0.000 0.978 304 E CA 0.733 57.176 56.400 0.071 0.000 0.839 304 E CB 0.729 30.473 29.700 0.074 0.000 0.787 304 E HN 0.652 nan 8.360 nan 0.000 0.473 305 I N 2.566 123.195 120.570 0.099 0.000 2.330 305 I HA 0.107 4.276 4.170 -0.003 0.000 0.289 305 I C -0.138 176.083 176.117 0.173 0.000 1.001 305 I CA -0.824 60.556 61.300 0.134 0.000 1.193 305 I CB 1.239 39.357 38.000 0.196 0.000 1.345 305 I HN -0.232 nan 8.210 nan 0.000 0.461 306 D N 6.626 127.132 120.400 0.176 0.000 2.540 306 D HA 0.029 4.667 4.640 -0.003 0.000 0.237 306 D C 1.101 177.581 176.300 0.300 0.000 1.181 306 D CA 0.108 54.234 54.000 0.210 0.000 1.119 306 D CB 0.654 41.553 40.800 0.166 0.000 1.119 306 D HN 0.345 nan 8.370 nan 0.000 0.498 307 V N 3.180 123.216 119.914 0.204 0.000 2.490 307 V HA -0.283 3.835 4.120 -0.003 0.000 0.250 307 V C 2.214 178.364 176.094 0.094 0.000 1.061 307 V CA 1.509 63.889 62.300 0.133 0.000 1.064 307 V CB -0.467 31.433 31.823 0.129 0.000 0.670 307 V HN 0.338 nan 8.190 nan 0.000 0.461 308 K N -0.316 120.159 120.400 0.126 0.000 2.103 308 K HA -0.213 4.105 4.320 -0.003 0.000 0.207 308 K C 1.690 178.346 176.600 0.093 0.000 1.048 308 K CA 1.797 58.139 56.287 0.092 0.000 0.930 308 K CB -0.650 31.909 32.500 0.097 0.000 0.716 308 K HN 0.662 nan 8.250 nan 0.000 0.444 309 W N 1.311 122.607 121.300 -0.007 0.000 2.354 309 W HA -0.134 4.525 4.660 -0.003 0.000 0.315 309 W C 1.382 177.835 176.519 -0.111 0.000 1.206 309 W CA 1.386 58.725 57.345 -0.010 0.000 1.290 309 W CB -0.194 29.317 29.460 0.085 0.000 1.152 309 W HN -0.065 nan 8.180 nan 0.000 0.489 310 L N 0.850 122.115 121.223 0.068 0.000 1.971 310 L HA -0.351 3.987 4.340 -0.003 0.000 0.215 310 L C 2.296 178.846 176.870 -0.534 0.000 1.072 310 L CA 2.011 56.579 54.840 -0.454 0.000 0.758 310 L CB -1.506 40.029 42.059 -0.874 0.000 0.889 310 L HN 0.082 nan 8.230 nan 0.000 0.433 311 N N 0.263 118.752 118.700 -0.351 0.000 2.184 311 N HA -0.232 4.507 4.740 -0.003 0.000 0.190 311 N C 1.481 176.889 175.510 -0.169 0.000 1.011 311 N CA 1.646 54.600 53.050 -0.161 0.000 0.867 311 N CB -0.202 38.260 38.487 -0.041 0.000 0.993 311 N HN 0.602 nan 8.380 nan 0.000 0.433 312 E N -1.309 118.739 120.200 -0.253 0.000 2.501 312 E HA 0.104 4.452 4.350 -0.003 0.000 0.201 312 E C 0.074 176.438 176.600 -0.393 0.000 1.016 312 E CA -0.032 56.218 56.400 -0.250 0.000 0.920 312 E CB 0.238 29.830 29.700 -0.180 0.000 1.023 312 E HN 0.155 nan 8.360 nan 0.000 0.474 313 N N 0.500 118.844 118.700 -0.594 0.000 2.067 313 N HA 0.152 4.891 4.740 -0.003 0.000 0.227 313 N C -0.374 174.831 175.510 -0.508 0.000 1.348 313 N CA 0.183 52.806 53.050 -0.712 0.000 0.879 313 N CB 1.640 39.235 38.487 -1.487 0.000 1.109 313 N HN 0.137 nan 8.380 nan 0.000 0.501 314 A N 0.870 123.458 122.820 -0.386 0.000 2.331 314 A HA 0.420 4.738 4.320 -0.003 0.000 0.283 314 A C 1.596 179.128 177.584 -0.086 0.000 1.142 314 A CA -0.364 51.559 52.037 -0.190 0.000 0.812 314 A CB 0.801 19.740 19.000 -0.102 0.000 1.074 314 A HN -0.089 nan 8.150 nan 0.000 0.497 315 V N 1.737 121.627 119.914 -0.041 0.000 2.231 315 V HA -0.150 3.968 4.120 -0.003 0.000 0.248 315 V C 1.067 177.160 176.094 -0.000 0.000 1.054 315 V CA 2.498 64.786 62.300 -0.020 0.000 1.015 315 V CB -0.983 30.839 31.823 -0.000 0.000 0.638 315 V HN 1.040 nan 8.190 nan 0.000 0.444 316 E N -0.218 119.999 120.200 0.028 0.000 2.390 316 E HA 0.527 4.875 4.350 -0.003 0.000 0.277 316 E C -0.814 175.822 176.600 0.060 0.000 0.939 316 E CA -1.021 55.398 56.400 0.032 0.000 0.769 316 E CB 1.920 31.626 29.700 0.011 0.000 1.251 316 E HN 0.225 nan 8.360 nan 0.000 0.450 317 K N 2.563 122.977 120.400 0.022 0.000 2.604 317 K HA 0.393 4.711 4.320 -0.003 0.000 0.247 317 K C -1.750 174.754 176.600 -0.160 0.000 0.956 317 K CA -0.740 55.485 56.287 -0.104 0.000 0.896 317 K CB 1.790 34.241 32.500 -0.083 0.000 1.131 317 K HN 0.383 nan 8.250 nan 0.000 0.440 318 V N 4.064 123.876 119.914 -0.170 0.000 2.439 318 V HA 0.170 4.288 4.120 -0.003 0.000 0.282 318 V C 0.157 176.152 176.094 -0.164 0.000 1.039 318 V CA -0.900 61.323 62.300 -0.128 0.000 0.913 318 V CB 1.389 33.163 31.823 -0.081 0.000 0.983 318 V HN 0.851 nan 8.190 nan 0.000 0.460 319 N N 4.383 123.007 118.700 -0.126 0.000 2.401 319 N HA 0.082 4.820 4.740 -0.003 0.000 0.255 319 N C 0.564 176.021 175.510 -0.088 0.000 1.110 319 N CA -0.661 52.318 53.050 -0.120 0.000 0.949 319 N CB 1.092 39.527 38.487 -0.087 0.000 1.110 319 N HN 0.482 nan 8.380 nan 0.000 0.490 320 I N 3.216 123.731 120.570 -0.092 0.000 2.439 320 I HA -0.102 4.066 4.170 -0.003 0.000 0.251 320 I C 0.770 176.855 176.117 -0.052 0.000 1.139 320 I CA 1.398 62.659 61.300 -0.065 0.000 1.438 320 I CB -1.205 36.758 38.000 -0.061 0.000 1.085 320 I HN 0.737 nan 8.210 nan 0.000 0.427 321 K N -2.060 118.305 120.400 -0.059 0.000 3.076 321 K HA 0.192 4.510 4.320 -0.003 0.000 0.314 321 K C -3.097 173.465 176.600 -0.064 0.000 1.113 321 K CA -1.199 55.059 56.287 -0.047 0.000 0.860 321 K CB -0.211 32.267 32.500 -0.036 0.000 1.435 321 K HN -0.410 nan 8.250 nan 0.000 0.374 322 P HA -0.124 nan 4.420 nan 0.000 0.255 322 P C -0.742 176.471 177.300 -0.144 0.000 1.141 322 P CA 1.103 64.152 63.100 -0.084 0.000 0.767 322 P CB 0.122 31.795 31.700 -0.045 0.000 0.726 323 Q N -0.812 118.848 119.800 -0.232 0.000 2.460 323 Q HA -0.159 4.179 4.340 -0.003 0.000 0.248 323 Q C -0.589 175.310 176.000 -0.169 0.000 0.847 323 Q CA 1.044 56.663 55.803 -0.306 0.000 1.214 323 Q CB -1.957 26.559 28.738 -0.370 0.000 1.523 323 Q HN 0.300 nan 8.270 nan 0.000 0.602 324 V N 0.634 120.471 119.914 -0.128 0.000 2.483 324 V HA 0.592 4.710 4.120 -0.003 0.000 0.297 324 V C -0.275 175.746 176.094 -0.122 0.000 1.027 324 V CA -0.787 61.456 62.300 -0.094 0.000 0.855 324 V CB 2.165 33.946 31.823 -0.070 0.000 0.995 324 V HN 0.072 nan 8.190 nan 0.000 0.424 325 D N 3.292 123.606 120.400 -0.145 0.000 2.738 325 D HA 0.477 5.115 4.640 -0.003 0.000 0.237 325 D C -0.687 175.447 176.300 -0.276 0.000 1.123 325 D CA -0.689 53.143 54.000 -0.280 0.000 0.856 325 D CB 3.083 43.599 40.800 -0.473 0.000 1.552 325 D HN 0.365 nan 8.370 nan 0.000 0.480 326 R N 1.839 122.162 120.500 -0.295 0.000 2.337 326 R HA 0.327 4.665 4.340 -0.003 0.000 0.319 326 R C -1.115 175.060 176.300 -0.207 0.000 0.954 326 R CA -0.523 55.480 56.100 -0.162 0.000 0.840 326 R CB 0.687 30.939 30.300 -0.080 0.000 1.164 326 R HN 0.378 nan 8.270 nan 0.000 0.472 327 Y N 2.917 123.205 120.300 -0.021 0.000 2.352 327 Y HA 0.296 4.845 4.550 -0.003 0.000 0.326 327 Y C -0.123 175.770 175.900 -0.011 0.000 1.166 327 Y CA -0.881 57.199 58.100 -0.034 0.000 1.182 327 Y CB 1.365 39.782 38.460 -0.072 0.000 1.216 327 Y HN 0.309 nan 8.280 nan 0.000 0.474 328 L N 5.020 126.344 121.223 0.168 0.000 2.277 328 L HA 0.418 4.756 4.340 -0.003 0.000 0.284 328 L C -0.806 176.110 176.870 0.077 0.000 1.028 328 L CA -0.461 54.441 54.840 0.104 0.000 0.835 328 L CB -0.116 41.981 42.059 0.064 0.000 1.215 328 L HN 0.541 nan 8.230 nan 0.000 0.425 329 L N 3.923 125.201 121.223 0.091 0.000 2.482 329 L HA 0.293 4.631 4.340 -0.003 0.000 0.242 329 L C 1.405 178.297 176.870 0.037 0.000 1.210 329 L CA -0.655 54.222 54.840 0.061 0.000 0.819 329 L CB 0.078 42.219 42.059 0.136 0.000 1.203 329 L HN 0.539 nan 8.230 nan 0.000 0.495 330 K N 1.028 121.439 120.400 0.017 0.000 2.366 330 K HA -0.062 4.256 4.320 -0.003 0.000 0.198 330 K C 1.062 177.668 176.600 0.011 0.000 1.044 330 K CA 0.647 56.938 56.287 0.006 0.000 0.973 330 K CB -0.257 32.239 32.500 -0.006 0.000 0.767 330 K HN 0.602 nan 8.250 nan 0.000 0.475 331 N N 0.058 118.761 118.700 0.006 0.000 2.314 331 N HA 0.005 4.743 4.740 -0.003 0.000 0.200 331 N C 1.091 176.594 175.510 -0.011 0.000 1.135 331 N CA 0.791 53.815 53.050 -0.043 0.000 0.835 331 N CB 0.485 38.885 38.487 -0.144 0.000 0.989 331 N HN 0.222 nan 8.380 nan 0.000 0.478 332 G N -0.496 108.340 108.800 0.060 0.000 2.320 332 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.242 332 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.242 332 G C -0.011 175.019 174.900 0.217 0.000 1.033 332 G CA 0.255 45.426 45.100 0.118 0.000 0.620 332 G HN 0.636 nan 8.290 nan 0.000 0.517 333 H N 0.639 119.750 119.070 0.069 0.000 2.852 333 H HA 0.474 5.028 4.556 -0.003 0.000 0.362 333 H C 0.637 176.017 175.328 0.086 0.000 1.122 333 H CA -0.040 56.056 56.048 0.081 0.000 1.419 333 H CB 0.489 30.311 29.762 0.100 0.000 1.401 333 H HN 0.212 nan 8.280 nan 0.000 0.609 334 R N 1.564 122.171 120.500 0.178 0.000 2.589 334 R HA 0.358 4.697 4.340 -0.003 0.000 0.293 334 R C -0.862 175.525 176.300 0.146 0.000 0.963 334 R CA -0.566 55.615 56.100 0.135 0.000 0.905 334 R CB 1.243 31.590 30.300 0.078 0.000 1.144 334 R HN 0.441 nan 8.270 nan 0.000 0.459 335 I N 4.496 125.165 120.570 0.165 0.000 2.411 335 I HA 0.266 4.434 4.170 -0.003 0.000 0.284 335 I C -0.425 175.798 176.117 0.177 0.000 1.012 335 I CA -0.801 60.604 61.300 0.175 0.000 1.119 335 I CB 1.386 39.461 38.000 0.124 0.000 1.261 335 I HN 0.539 nan 8.210 nan 0.000 0.448 336 I N 6.768 127.418 120.570 0.133 0.000 2.329 336 I HA 0.126 4.294 4.170 -0.003 0.000 0.295 336 I C 0.243 176.434 176.117 0.124 0.000 1.109 336 I CA 0.329 61.681 61.300 0.087 0.000 1.297 336 I CB 0.197 38.233 38.000 0.060 0.000 1.433 336 I HN 0.313 nan 8.210 nan 0.000 0.509 337 L N 7.391 128.694 121.223 0.135 0.000 2.276 337 L HA 0.459 4.797 4.340 -0.003 0.000 0.286 337 L C -0.654 176.268 176.870 0.088 0.000 1.061 337 L CA -0.587 54.356 54.840 0.171 0.000 0.807 337 L CB 0.876 43.139 42.059 0.340 0.000 1.177 337 L HN 0.434 nan 8.230 nan 0.000 0.429 338 L N 5.339 126.615 121.223 0.088 0.000 2.295 338 L HA 0.395 4.733 4.340 -0.003 0.000 0.285 338 L C 1.130 178.017 176.870 0.029 0.000 1.035 338 L CA -0.316 54.547 54.840 0.039 0.000 0.806 338 L CB 1.479 43.566 42.059 0.046 0.000 1.214 338 L HN 0.899 nan 8.230 nan 0.000 0.426 339 A N 2.421 125.210 122.820 -0.053 0.000 2.829 339 A HA -0.266 4.052 4.320 -0.003 0.000 0.267 339 A C 0.936 178.530 177.584 0.017 0.000 1.370 339 A CA 1.404 53.378 52.037 -0.104 0.000 0.900 339 A CB -1.738 17.270 19.000 0.013 0.000 1.044 339 A HN 1.015 nan 8.150 nan 0.000 0.691 340 E N -4.430 115.802 120.200 0.054 0.000 3.496 340 E HA -0.282 4.066 4.350 -0.003 0.000 0.300 340 E C 1.281 177.988 176.600 0.178 0.000 0.877 340 E CA 1.268 57.757 56.400 0.149 0.000 1.050 340 E CB -2.083 27.745 29.700 0.214 0.000 1.532 340 E HN 2.614 nan 8.360 nan 0.000 0.447 341 G N 0.426 109.321 108.800 0.160 0.000 2.179 341 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.220 341 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.220 341 G C 0.295 175.287 174.900 0.153 0.000 0.990 341 G CA 0.198 45.393 45.100 0.158 0.000 0.646 341 G HN 0.287 nan 8.290 nan 0.000 0.517 342 R N -0.214 120.391 120.500 0.175 0.000 2.553 342 R HA 0.708 5.046 4.340 -0.003 0.000 0.263 342 R C 0.205 176.574 176.300 0.116 0.000 1.066 342 R CA -1.153 55.044 56.100 0.161 0.000 1.135 342 R CB 0.635 31.073 30.300 0.230 0.000 1.148 342 R HN 0.066 nan 8.270 nan 0.000 0.558 343 L N 1.388 122.646 121.223 0.058 0.000 2.769 343 L HA -0.153 4.185 4.340 -0.003 0.000 0.293 343 L C 1.385 178.282 176.870 0.045 0.000 1.224 343 L CA 0.690 55.537 54.840 0.012 0.000 0.906 343 L CB 0.180 42.200 42.059 -0.065 0.000 1.193 343 L HN 0.645 nan 8.230 nan 0.000 0.488 344 V N 4.408 124.346 119.914 0.039 0.000 2.725 344 V HA -0.092 4.026 4.120 -0.003 0.000 0.247 344 V C 1.964 178.079 176.094 0.034 0.000 1.058 344 V CA 1.361 63.687 62.300 0.043 0.000 1.080 344 V CB -0.243 31.612 31.823 0.053 0.000 0.713 344 V HN 1.093 nan 8.190 nan 0.000 0.465 345 N N 0.523 119.239 118.700 0.028 0.000 2.216 345 N HA -0.117 4.621 4.740 -0.003 0.000 0.183 345 N C 1.617 177.133 175.510 0.010 0.000 1.017 345 N CA 1.828 54.900 53.050 0.037 0.000 0.861 345 N CB -0.487 38.046 38.487 0.076 0.000 0.986 345 N HN 0.500 nan 8.380 nan 0.000 0.428 346 L N -0.403 120.795 121.223 -0.042 0.000 2.416 346 L HA 0.296 4.634 4.340 -0.003 0.000 0.216 346 L C 2.350 179.238 176.870 0.029 0.000 1.098 346 L CA 0.611 55.411 54.840 -0.066 0.000 0.840 346 L CB -0.038 41.864 42.059 -0.262 0.000 0.981 346 L HN 0.301 nan 8.230 nan 0.000 0.462 347 G N -1.852 106.984 108.800 0.060 0.000 2.603 347 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.214 347 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.214 347 G C 1.210 176.129 174.900 0.032 0.000 1.140 347 G CA 0.627 45.794 45.100 0.111 0.000 0.800 347 G HN 0.406 nan 8.290 nan 0.000 0.533 348 C N -0.571 118.740 119.300 0.019 0.000 3.364 348 C HA 0.744 5.203 4.460 -0.003 0.000 0.340 348 C C 1.577 176.581 174.990 0.023 0.000 1.336 348 C CA 0.042 59.061 59.018 0.003 0.000 1.778 348 C CB -0.142 27.595 27.740 -0.006 0.000 2.398 348 C HN 0.539 nan 8.230 nan 0.000 0.667 349 A N 0.128 122.969 122.820 0.035 0.000 3.509 349 A HA 0.771 5.090 4.320 -0.003 0.000 0.188 349 A C 0.561 178.178 177.584 0.054 0.000 1.116 349 A CA -0.048 52.016 52.037 0.046 0.000 0.859 349 A CB 0.240 19.270 19.000 0.051 0.000 1.471 349 A HN 0.057 nan 8.150 nan 0.000 0.606 350 M N -0.253 119.384 119.600 0.062 0.000 2.337 350 M HA 0.279 4.757 4.480 -0.003 0.000 0.256 350 M C 0.929 177.259 176.300 0.049 0.000 1.075 350 M CA 1.107 56.448 55.300 0.068 0.000 1.024 350 M CB -0.394 32.258 32.600 0.087 0.000 1.429 350 M HN 1.400 nan 8.290 nan 0.000 0.497 351 G N 0.524 109.353 108.800 0.048 0.000 2.587 351 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.212 351 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.212 351 G C -0.674 174.326 174.900 0.167 0.000 1.327 351 G CA -0.764 44.359 45.100 0.039 0.000 0.898 351 G HN 0.541 nan 8.290 nan 0.000 0.551 352 H N 1.310 120.362 119.070 -0.030 0.000 2.690 352 H HA 0.363 4.917 4.556 -0.003 0.000 0.365 352 H C -1.829 173.495 175.328 -0.007 0.000 1.142 352 H CA -0.863 55.179 56.048 -0.010 0.000 1.417 352 H CB 0.629 30.379 29.762 -0.019 0.000 1.446 352 H HN 0.333 nan 8.280 nan 0.000 0.599 353 P HA -0.019 nan 4.420 nan 0.000 0.272 353 P C 0.411 177.758 177.300 0.079 0.000 1.223 353 P CA -0.071 63.088 63.100 0.098 0.000 0.784 353 P CB 0.791 32.549 31.700 0.097 0.000 0.923 354 S N 1.069 116.808 115.700 0.065 0.000 2.380 354 S HA -0.264 4.204 4.470 -0.003 0.000 0.229 354 S C 1.558 176.196 174.600 0.063 0.000 1.050 354 S CA 1.451 59.672 58.200 0.035 0.000 1.100 354 S CB -1.317 61.922 63.200 0.064 0.000 0.984 354 S HN 0.501 nan 8.310 nan 0.000 0.434 355 F N 1.839 121.779 119.950 -0.016 0.000 2.063 355 F HA -0.228 4.298 4.527 -0.002 0.000 0.298 355 F C 2.499 178.277 175.800 -0.036 0.000 1.105 355 F CA 1.566 59.565 58.000 -0.001 0.000 1.215 355 F CB -0.935 38.068 39.000 0.006 0.000 0.972 355 F HN 0.064 nan 8.300 nan 0.000 0.483 356 V N -0.160 119.752 119.914 -0.003 0.000 2.515 356 V HA -0.253 3.865 4.120 -0.003 0.000 0.250 356 V C 2.186 178.179 176.094 -0.168 0.000 1.058 356 V CA 1.668 63.912 62.300 -0.093 0.000 1.064 356 V CB -0.257 31.626 31.823 0.099 0.000 0.675 356 V HN 0.340 nan 8.190 nan 0.000 0.461 357 M N -0.040 119.435 119.600 -0.210 0.000 2.630 357 M HA 0.001 4.479 4.480 -0.003 0.000 0.254 357 M C 2.229 178.142 176.300 -0.646 0.000 1.092 357 M CA 1.549 56.549 55.300 -0.500 0.000 1.087 357 M CB -0.954 31.273 32.600 -0.621 0.000 1.453 357 M HN 0.555 nan 8.290 nan 0.000 0.509 358 S N -0.931 114.572 115.700 -0.328 0.000 2.439 358 S HA -0.015 4.453 4.470 -0.003 0.000 0.224 358 S C 1.684 176.251 174.600 -0.055 0.000 1.029 358 S CA 1.031 59.161 58.200 -0.115 0.000 0.946 358 S CB -0.202 63.010 63.200 0.019 0.000 0.797 358 S HN 0.533 nan 8.310 nan 0.000 0.504 359 N N 1.191 119.708 118.700 -0.306 0.000 2.058 359 N HA -0.046 4.692 4.740 -0.003 0.000 0.191 359 N C 1.894 177.346 175.510 -0.096 0.000 1.037 359 N CA 1.761 54.588 53.050 -0.372 0.000 0.848 359 N CB -0.160 37.980 38.487 -0.578 0.000 1.021 359 N HN 0.402 nan 8.380 nan 0.000 0.422 360 S N 0.196 115.867 115.700 -0.047 0.000 2.368 360 S HA -0.080 4.388 4.470 -0.003 0.000 0.225 360 S C 1.404 176.202 174.600 0.330 0.000 1.030 360 S CA 0.893 59.165 58.200 0.120 0.000 0.999 360 S CB -0.347 62.927 63.200 0.122 0.000 0.844 360 S HN 0.270 nan 8.310 nan 0.000 0.459 361 F N 2.065 122.025 119.950 0.016 0.000 2.407 361 F HA 0.065 4.590 4.527 -0.003 0.000 0.299 361 F C 2.587 178.408 175.800 0.034 0.000 1.097 361 F CA 0.179 58.198 58.000 0.031 0.000 1.422 361 F CB -1.685 37.329 39.000 0.024 0.000 1.067 361 F HN 0.151 nan 8.300 nan 0.000 0.539 362 T N -0.465 114.223 114.554 0.223 0.000 2.857 362 T HA -0.109 4.240 4.350 -0.003 0.000 0.266 362 T C 1.973 176.740 174.700 0.112 0.000 1.048 362 T CA 0.929 63.119 62.100 0.150 0.000 1.139 362 T CB -0.132 68.828 68.868 0.154 0.000 0.874 362 T HN 0.231 nan 8.240 nan 0.000 0.455 363 N N 0.763 119.527 118.700 0.106 0.000 2.171 363 N HA -0.080 4.658 4.740 -0.003 0.000 0.184 363 N C 2.049 177.602 175.510 0.070 0.000 1.021 363 N CA 0.872 53.971 53.050 0.082 0.000 0.854 363 N CB -0.136 38.401 38.487 0.084 0.000 0.994 363 N HN 0.230 nan 8.380 nan 0.000 0.426 364 Q N 1.104 120.956 119.800 0.087 0.000 2.061 364 Q HA -0.052 4.287 4.340 -0.003 0.000 0.204 364 Q C 2.001 178.008 176.000 0.013 0.000 0.984 364 Q CA 1.229 57.056 55.803 0.040 0.000 0.846 364 Q CB -0.351 28.392 28.738 0.009 0.000 0.902 364 Q HN 0.130 nan 8.270 nan 0.000 0.421 365 V N 0.081 120.011 119.914 0.027 0.000 2.667 365 V HA -0.195 3.923 4.120 -0.003 0.000 0.252 365 V C 2.112 178.210 176.094 0.007 0.000 1.065 365 V CA 1.447 63.756 62.300 0.015 0.000 1.083 365 V CB -0.546 31.302 31.823 0.040 0.000 0.692 365 V HN 0.387 nan 8.190 nan 0.000 0.468 366 M N 0.037 119.651 119.600 0.023 0.000 2.123 366 M HA -0.068 4.410 4.480 -0.003 0.000 0.263 366 M C 2.492 178.780 176.300 -0.020 0.000 1.069 366 M CA 1.968 57.273 55.300 0.008 0.000 1.133 366 M CB -0.583 32.042 32.600 0.042 0.000 1.356 366 M HN 0.385 nan 8.290 nan 0.000 0.415 367 A N 0.332 123.139 122.820 -0.022 0.000 1.883 367 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 367 A C 2.102 179.638 177.584 -0.079 0.000 1.186 367 A CA 1.396 53.390 52.037 -0.072 0.000 0.624 367 A CB -0.736 18.221 19.000 -0.072 0.000 0.822 367 A HN 0.484 nan 8.150 nan 0.000 0.444 368 Q N -0.368 119.405 119.800 -0.045 0.000 2.112 368 Q HA -0.159 4.179 4.340 -0.003 0.000 0.206 368 Q C 2.072 178.085 176.000 0.021 0.000 0.987 368 Q CA 1.502 57.294 55.803 -0.017 0.000 0.858 368 Q CB -0.486 28.233 28.738 -0.033 0.000 0.905 368 Q HN 0.782 nan 8.270 nan 0.000 0.420 369 I N 0.806 121.357 120.570 -0.031 0.000 2.756 369 I HA -0.199 3.969 4.170 -0.003 0.000 0.262 369 I C 2.049 178.083 176.117 -0.139 0.000 1.225 369 I CA 0.743 62.000 61.300 -0.073 0.000 1.472 369 I CB -0.002 37.890 38.000 -0.181 0.000 1.094 369 I HN 0.155 nan 8.210 nan 0.000 0.454 370 E N 0.147 120.302 120.200 -0.075 0.000 2.075 370 E HA -0.045 4.303 4.350 -0.003 0.000 0.190 370 E C 2.236 178.936 176.600 0.166 0.000 0.969 370 E CA 0.688 57.107 56.400 0.032 0.000 0.815 370 E CB -0.043 29.745 29.700 0.147 0.000 0.776 370 E HN 0.255 nan 8.360 nan 0.000 0.457 371 L N 0.421 121.658 121.223 0.023 0.000 2.027 371 L HA -0.123 4.215 4.340 -0.003 0.000 0.206 371 L C 2.042 179.008 176.870 0.160 0.000 1.074 371 L CA 1.332 56.222 54.840 0.085 0.000 0.745 371 L CB -1.229 40.818 42.059 -0.020 0.000 0.898 371 L HN 0.402 nan 8.230 nan 0.000 0.433 372 W N -0.144 121.129 121.300 -0.045 0.000 3.180 372 W HA -0.021 4.637 4.660 -0.003 0.000 0.254 372 W C 0.526 177.015 176.519 -0.051 0.000 1.318 372 W CA 0.745 58.062 57.345 -0.047 0.000 1.608 372 W CB 0.362 29.782 29.460 -0.066 0.000 1.124 372 W HN 0.130 nan 8.180 nan 0.000 0.694 373 T N -1.220 113.251 114.554 -0.138 0.000 2.993 373 T HA 0.062 4.410 4.350 -0.003 0.000 0.260 373 T C -0.413 174.320 174.700 0.055 0.000 0.939 373 T CA 0.312 62.285 62.100 -0.212 0.000 0.886 373 T CB 0.127 68.815 68.868 -0.300 0.000 1.209 373 T HN -0.064 nan 8.240 nan 0.000 0.518 374 H N 0.577 119.635 119.070 -0.020 0.000 2.676 374 H HA 0.306 4.860 4.556 -0.003 0.000 0.238 374 H C -2.009 173.282 175.328 -0.063 0.000 1.276 374 H CA -2.599 53.415 56.048 -0.057 0.000 0.983 374 H CB 0.196 29.921 29.762 -0.061 0.000 2.000 374 H HN 0.149 nan 8.280 nan 0.000 0.584 375 P HA -0.218 nan 4.420 nan 0.000 0.217 375 P C 1.081 178.368 177.300 -0.021 0.000 1.162 375 P CA 1.419 64.550 63.100 0.052 0.000 0.901 375 P CB 0.554 32.243 31.700 -0.017 0.000 0.793 376 D N -0.761 119.600 120.400 -0.064 0.000 2.239 376 D HA -0.166 4.472 4.640 -0.003 0.000 0.202 376 D C 1.955 178.156 176.300 -0.165 0.000 0.993 376 D CA 1.143 55.087 54.000 -0.093 0.000 0.874 376 D CB -0.262 40.479 40.800 -0.098 0.000 0.922 376 D HN 0.203 nan 8.370 nan 0.000 0.464 377 K N -0.818 119.412 120.400 -0.283 0.000 2.296 377 K HA -0.024 4.294 4.320 -0.003 0.000 0.200 377 K C -0.222 175.884 176.600 -0.822 0.000 1.048 377 K CA 0.449 56.400 56.287 -0.559 0.000 0.966 377 K CB 0.316 32.373 32.500 -0.739 0.000 0.754 377 K HN 0.319 nan 8.250 nan 0.000 0.466 378 Y N 1.656 121.868 120.300 -0.147 0.000 2.686 378 Y HA 0.233 4.781 4.550 -0.003 0.000 0.331 378 Y C -2.208 173.674 175.900 -0.031 0.000 0.996 378 Y CA -2.542 55.400 58.100 -0.264 0.000 1.293 378 Y CB 1.122 39.461 38.460 -0.202 0.000 1.092 378 Y HN 0.036 nan 8.280 nan 0.000 0.524 379 P HA 0.105 nan 4.420 nan 0.000 0.277 379 P C -0.107 177.361 177.300 0.280 0.000 1.271 379 P CA -0.394 62.827 63.100 0.202 0.000 0.795 379 P CB 1.409 33.211 31.700 0.169 0.000 1.101 380 V N 0.531 120.538 119.914 0.156 0.000 2.540 380 V HA 0.425 4.544 4.120 -0.003 0.000 0.297 380 V C 1.229 177.359 176.094 0.060 0.000 1.024 380 V CA 2.075 64.441 62.300 0.109 0.000 1.105 380 V CB -0.474 31.388 31.823 0.065 0.000 0.938 380 V HN 1.121 nan 8.190 nan 0.000 0.482 381 G N 3.902 112.693 108.800 -0.014 0.000 2.403 381 G HA2 0.300 4.258 3.960 -0.003 0.000 0.223 381 G HA3 0.300 4.258 3.960 -0.003 0.000 0.223 381 G C -1.078 173.642 174.900 -0.300 0.000 1.287 381 G CA 0.106 45.112 45.100 -0.157 0.000 0.982 381 G HN 1.487 nan 8.290 nan 0.000 0.471 382 V N 1.051 120.678 119.914 -0.478 0.000 2.532 382 V HA 0.787 4.905 4.120 -0.003 0.000 0.294 382 V C -0.875 174.928 176.094 -0.485 0.000 1.036 382 V CA -0.511 61.522 62.300 -0.445 0.000 0.876 382 V CB 0.733 32.304 31.823 -0.421 0.000 1.012 382 V HN 1.100 nan 8.190 nan 0.000 0.432 383 H N 5.465 124.489 119.070 -0.077 0.000 2.630 383 H HA 0.766 5.320 4.556 -0.003 0.000 0.343 383 H C -1.039 174.229 175.328 -0.100 0.000 1.232 383 H CA -0.858 55.174 56.048 -0.026 0.000 1.294 383 H CB 1.024 30.884 29.762 0.163 0.000 1.746 383 H HN 0.594 nan 8.280 nan 0.000 0.593 384 F N 0.224 120.335 119.950 0.269 0.000 2.425 384 F HA 0.259 4.784 4.527 -0.003 0.000 0.331 384 F C 0.120 176.019 175.800 0.164 0.000 1.085 384 F CA -0.885 57.225 58.000 0.183 0.000 1.028 384 F CB 0.992 40.098 39.000 0.178 0.000 1.177 384 F HN 0.287 nan 8.300 nan 0.000 0.487 385 L N 5.797 127.223 121.223 0.338 0.000 2.416 385 L HA 0.343 4.682 4.340 -0.003 0.000 0.272 385 L C -1.967 175.035 176.870 0.219 0.000 1.161 385 L CA -1.497 53.470 54.840 0.213 0.000 0.845 385 L CB 0.283 42.428 42.059 0.144 0.000 1.119 385 L HN 0.366 nan 8.230 nan 0.000 0.464 386 P HA -0.097 nan 4.420 nan 0.000 0.263 386 P C -0.219 177.150 177.300 0.116 0.000 1.175 386 P CA 0.168 63.365 63.100 0.160 0.000 0.761 386 P CB 0.572 32.358 31.700 0.144 0.000 0.794 387 K N 3.775 124.231 120.400 0.093 0.000 2.063 387 K HA -0.194 4.125 4.320 -0.003 0.000 0.208 387 K C 1.931 178.563 176.600 0.053 0.000 1.048 387 K CA 1.501 57.828 56.287 0.068 0.000 0.928 387 K CB -0.192 32.343 32.500 0.058 0.000 0.713 387 K HN 0.201 nan 8.250 nan 0.000 0.442 388 K N 0.438 120.867 120.400 0.047 0.000 2.044 388 K HA -0.163 4.155 4.320 -0.003 0.000 0.210 388 K C 1.989 178.613 176.600 0.039 0.000 1.049 388 K CA 1.658 57.963 56.287 0.030 0.000 0.927 388 K CB -0.293 32.224 32.500 0.029 0.000 0.713 388 K HN 0.272 nan 8.250 nan 0.000 0.443 389 L N 0.516 121.774 121.223 0.059 0.000 2.093 389 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 389 L C 2.311 179.211 176.870 0.050 0.000 1.085 389 L CA 1.011 55.889 54.840 0.063 0.000 0.755 389 L CB -0.547 41.560 42.059 0.081 0.000 0.904 389 L HN 0.256 nan 8.230 nan 0.000 0.435 390 D N 0.635 121.064 120.400 0.048 0.000 2.095 390 D HA -0.215 4.423 4.640 -0.003 0.000 0.192 390 D C 1.907 178.204 176.300 -0.006 0.000 0.990 390 D CA 1.593 55.608 54.000 0.025 0.000 0.836 390 D CB 0.024 40.844 40.800 0.034 0.000 0.979 390 D HN 0.383 nan 8.370 nan 0.000 0.447 391 E N 0.738 120.938 120.200 -0.001 0.000 2.233 391 E HA -0.215 4.133 4.350 -0.003 0.000 0.199 391 E C 2.022 178.620 176.600 -0.004 0.000 1.004 391 E CA 1.011 57.404 56.400 -0.011 0.000 0.819 391 E CB -0.186 29.518 29.700 0.008 0.000 0.738 391 E HN 0.266 nan 8.360 nan 0.000 0.478 392 A N 1.726 124.553 122.820 0.012 0.000 1.873 392 A HA -0.097 4.221 4.320 -0.003 0.000 0.215 392 A C 2.651 180.253 177.584 0.030 0.000 1.186 392 A CA 1.263 53.313 52.037 0.023 0.000 0.616 392 A CB -0.773 18.250 19.000 0.040 0.000 0.823 392 A HN 0.128 nan 8.150 nan 0.000 0.442 393 V N 0.233 120.164 119.914 0.029 0.000 2.231 393 V HA -0.356 3.762 4.120 -0.003 0.000 0.250 393 V C 3.044 179.196 176.094 0.097 0.000 1.058 393 V CA 2.399 64.732 62.300 0.056 0.000 1.022 393 V CB -1.567 30.242 31.823 -0.023 0.000 0.640 393 V HN 0.646 nan 8.190 nan 0.000 0.445 394 A N -0.296 122.485 122.820 -0.066 0.000 1.841 394 A HA -0.278 4.040 4.320 -0.003 0.000 0.216 394 A C 2.266 179.874 177.584 0.041 0.000 1.199 394 A CA 1.951 53.917 52.037 -0.117 0.000 0.621 394 A CB -0.803 18.087 19.000 -0.184 0.000 0.835 394 A HN 0.499 nan 8.150 nan 0.000 0.445 395 E N 0.486 120.700 120.200 0.023 0.000 2.208 395 E HA -0.233 4.115 4.350 -0.003 0.000 0.202 395 E C 1.869 178.485 176.600 0.026 0.000 1.014 395 E CA 1.546 57.965 56.400 0.031 0.000 0.819 395 E CB -0.535 29.177 29.700 0.020 0.000 0.735 395 E HN 0.510 nan 8.360 nan 0.000 0.469 396 A N -0.863 121.967 122.820 0.017 0.000 2.235 396 A HA -0.081 4.238 4.320 -0.003 0.000 0.208 396 A C 1.063 178.487 177.584 -0.265 0.000 1.172 396 A CA 1.007 52.976 52.037 -0.113 0.000 0.786 396 A CB -0.457 18.441 19.000 -0.170 0.000 0.804 396 A HN 0.290 nan 8.150 nan 0.000 0.479 397 H N -2.400 116.642 119.070 -0.046 0.000 2.986 397 H HA 0.286 4.840 4.556 -0.003 0.000 0.267 397 H C 1.347 176.726 175.328 0.085 0.000 1.072 397 H CA -0.172 55.873 56.048 -0.006 0.000 1.202 397 H CB 0.290 29.951 29.762 -0.168 0.000 1.535 397 H HN 0.294 nan 8.280 nan 0.000 0.522 398 L N 0.395 121.700 121.223 0.138 0.000 2.017 398 L HA -0.056 4.282 4.340 -0.003 0.000 0.208 398 L C 2.572 179.496 176.870 0.090 0.000 1.073 398 L CA 1.992 56.899 54.840 0.111 0.000 0.745 398 L CB -0.890 41.212 42.059 0.072 0.000 0.894 398 L HN 0.446 nan 8.230 nan 0.000 0.432 399 G N -0.928 107.908 108.800 0.060 0.000 2.446 399 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.217 399 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.217 399 G C 1.696 176.624 174.900 0.046 0.000 1.168 399 G CA 1.107 46.230 45.100 0.039 0.000 0.771 399 G HN 0.300 nan 8.290 nan 0.000 0.551 400 K N 0.486 120.932 120.400 0.077 0.000 2.113 400 K HA 0.009 4.327 4.320 -0.003 0.000 0.208 400 K C 2.098 178.711 176.600 0.021 0.000 1.047 400 K CA 1.029 57.359 56.287 0.072 0.000 0.928 400 K CB -0.531 32.077 32.500 0.180 0.000 0.716 400 K HN 0.364 nan 8.250 nan 0.000 0.446 401 L N 0.611 121.870 121.223 0.060 0.000 2.627 401 L HA 0.121 4.459 4.340 -0.003 0.000 0.232 401 L C 0.494 177.367 176.870 0.005 0.000 1.150 401 L CA -0.039 54.803 54.840 0.003 0.000 0.917 401 L CB -0.476 41.622 42.059 0.065 0.000 1.104 401 L HN 0.378 nan 8.230 nan 0.000 0.445 402 N N 0.451 119.159 118.700 0.013 0.000 2.741 402 N HA -0.173 4.565 4.740 -0.003 0.000 0.250 402 N C -0.134 175.387 175.510 0.019 0.000 1.115 402 N CA 0.269 53.324 53.050 0.009 0.000 0.724 402 N CB -0.765 37.718 38.487 -0.006 0.000 1.090 402 N HN 0.076 nan 8.380 nan 0.000 0.558 403 V N 1.122 121.057 119.914 0.035 0.000 2.715 403 V HA 0.095 4.213 4.120 -0.003 0.000 0.299 403 V C 1.014 177.128 176.094 0.035 0.000 1.054 403 V CA 0.450 62.774 62.300 0.040 0.000 1.077 403 V CB 1.345 33.204 31.823 0.059 0.000 0.972 403 V HN 0.073 nan 8.190 nan 0.000 0.484 404 K N 4.339 124.758 120.400 0.031 0.000 2.540 404 K HA 0.376 4.694 4.320 -0.003 0.000 0.218 404 K C -0.918 175.702 176.600 0.033 0.000 1.017 404 K CA -0.720 55.584 56.287 0.028 0.000 1.029 404 K CB 1.019 33.532 32.500 0.021 0.000 1.348 404 K HN 0.382 nan 8.250 nan 0.000 0.508 405 L N 1.295 122.543 121.223 0.040 0.000 2.482 405 L HA 0.091 4.429 4.340 -0.003 0.000 0.273 405 L C 0.624 177.520 176.870 0.043 0.000 1.228 405 L CA 1.035 55.903 54.840 0.048 0.000 0.827 405 L CB 0.815 42.910 42.059 0.059 0.000 1.099 405 L HN 0.428 nan 8.230 nan 0.000 0.494 406 T N 2.718 117.298 114.554 0.044 0.000 2.943 406 T HA 0.389 4.737 4.350 -0.003 0.000 0.284 406 T C -0.441 174.292 174.700 0.054 0.000 1.015 406 T CA -0.681 61.442 62.100 0.039 0.000 1.042 406 T CB 1.208 70.092 68.868 0.026 0.000 1.055 406 T HN 0.452 nan 8.240 nan 0.000 0.500 407 K N 2.243 122.673 120.400 0.051 0.000 2.221 407 K HA 0.509 4.828 4.320 -0.003 0.000 0.258 407 K C -0.868 175.770 176.600 0.064 0.000 0.944 407 K CA -0.769 55.559 56.287 0.069 0.000 0.823 407 K CB 0.920 33.455 32.500 0.058 0.000 1.113 407 K HN 0.228 nan 8.250 nan 0.000 0.431 408 L N 2.509 123.787 121.223 0.092 0.000 2.472 408 L HA 0.261 4.599 4.340 -0.003 0.000 0.260 408 L C 0.637 177.550 176.870 0.071 0.000 1.209 408 L CA 0.486 55.375 54.840 0.081 0.000 0.817 408 L CB 1.181 43.315 42.059 0.125 0.000 1.106 408 L HN 0.945 nan 8.230 nan 0.000 0.479 409 T N -2.148 112.440 114.554 0.057 0.000 2.938 409 T HA 0.315 4.663 4.350 -0.003 0.000 0.285 409 T C 0.816 175.550 174.700 0.057 0.000 1.028 409 T CA -0.624 61.504 62.100 0.047 0.000 1.005 409 T CB 1.081 69.966 68.868 0.028 0.000 1.157 409 T HN 0.512 nan 8.240 nan 0.000 0.550 410 E N 0.183 120.411 120.200 0.047 0.000 2.085 410 E HA -0.126 4.222 4.350 -0.003 0.000 0.194 410 E C 1.910 178.546 176.600 0.060 0.000 0.994 410 E CA 1.027 57.458 56.400 0.052 0.000 0.801 410 E CB -0.142 29.582 29.700 0.039 0.000 0.743 410 E HN 0.565 nan 8.360 nan 0.000 0.453 411 K N 0.490 120.917 120.400 0.046 0.000 2.103 411 K HA -0.171 4.147 4.320 -0.003 0.000 0.207 411 K C 2.070 178.713 176.600 0.072 0.000 1.048 411 K CA 1.288 57.602 56.287 0.044 0.000 0.930 411 K CB 0.058 32.563 32.500 0.009 0.000 0.716 411 K HN 0.249 nan 8.250 nan 0.000 0.444 412 Q N -0.948 118.894 119.800 0.071 0.000 2.134 412 Q HA 0.056 4.394 4.340 -0.003 0.000 0.195 412 Q C 2.102 178.204 176.000 0.170 0.000 0.958 412 Q CA 0.836 56.706 55.803 0.111 0.000 0.840 412 Q CB -0.068 28.704 28.738 0.056 0.000 0.918 412 Q HN 0.255 nan 8.270 nan 0.000 0.467 413 A N 1.317 124.215 122.820 0.130 0.000 1.940 413 A HA -0.277 4.041 4.320 -0.003 0.000 0.219 413 A C 1.990 179.649 177.584 0.125 0.000 1.176 413 A CA 1.606 53.726 52.037 0.139 0.000 0.631 413 A CB -0.466 18.611 19.000 0.129 0.000 0.814 413 A HN 0.339 nan 8.150 nan 0.000 0.446 414 Q N -2.158 117.713 119.800 0.119 0.000 2.046 414 Q HA -0.166 4.172 4.340 -0.003 0.000 0.200 414 Q C 2.008 178.079 176.000 0.119 0.000 0.975 414 Q CA 1.598 57.462 55.803 0.101 0.000 0.836 414 Q CB -0.371 28.423 28.738 0.093 0.000 0.896 414 Q HN 0.784 nan 8.270 nan 0.000 0.428 415 Y N 1.705 122.021 120.300 0.026 0.000 2.006 415 Y HA -0.316 4.232 4.550 -0.003 0.000 0.266 415 Y C 1.980 177.894 175.900 0.023 0.000 1.133 415 Y CA 1.790 59.902 58.100 0.020 0.000 1.098 415 Y CB -0.624 37.844 38.460 0.014 0.000 0.969 415 Y HN 0.004 nan 8.280 nan 0.000 0.482 416 L N -0.951 120.312 121.223 0.068 0.000 2.043 416 L HA -0.194 4.144 4.340 -0.003 0.000 0.212 416 L C 2.077 178.933 176.870 -0.024 0.000 1.075 416 L CA 1.661 56.489 54.840 -0.020 0.000 0.752 416 L CB -1.147 40.952 42.059 0.066 0.000 0.891 416 L HN 0.718 nan 8.230 nan 0.000 0.432 417 G N -1.592 107.228 108.800 0.033 0.000 2.168 417 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.197 417 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.197 417 G C 0.259 175.206 174.900 0.079 0.000 0.997 417 G CA 0.168 45.289 45.100 0.035 0.000 0.658 417 G HN 0.161 nan 8.290 nan 0.000 0.513 418 M N 0.085 119.768 119.600 0.138 0.000 2.527 418 M HA 0.583 5.061 4.480 -0.003 0.000 0.283 418 M C -2.666 173.742 176.300 0.181 0.000 1.188 418 M CA -2.249 53.181 55.300 0.218 0.000 0.941 418 M CB 0.492 33.399 32.600 0.512 0.000 1.498 418 M HN -0.011 nan 8.290 nan 0.000 0.510 419 P HA 0.264 nan 4.420 nan 0.000 0.295 419 P C 0.826 178.195 177.300 0.115 0.000 1.354 419 P CA -0.386 62.754 63.100 0.066 0.000 0.814 419 P CB 0.571 32.254 31.700 -0.028 0.000 0.935 420 I N 3.321 123.968 120.570 0.128 0.000 2.182 420 I HA -0.411 3.757 4.170 -0.003 0.000 0.248 420 I C 0.795 176.981 176.117 0.115 0.000 1.073 420 I CA 2.261 63.646 61.300 0.142 0.000 1.335 420 I CB -0.231 37.824 38.000 0.091 0.000 1.031 420 I HN 0.188 nan 8.210 nan 0.000 0.420 421 N N 0.444 119.172 118.700 0.045 0.000 2.415 421 N HA 0.192 4.930 4.740 -0.003 0.000 0.174 421 N C 0.940 176.404 175.510 -0.076 0.000 1.048 421 N CA 0.543 53.596 53.050 0.004 0.000 0.895 421 N CB 0.214 38.702 38.487 0.001 0.000 1.036 421 N HN 0.551 nan 8.380 nan 0.000 0.449 422 G N 0.847 109.581 108.800 -0.109 0.000 2.588 422 G HA2 0.327 4.285 3.960 -0.003 0.000 0.278 422 G HA3 0.327 4.285 3.960 -0.003 0.000 0.278 422 G C -2.490 172.087 174.900 -0.539 0.000 1.307 422 G CA -0.715 44.257 45.100 -0.214 0.000 1.016 422 G HN -0.041 nan 8.290 nan 0.000 0.503 423 P HA 0.426 nan 4.420 nan 0.000 0.279 423 P C -0.460 176.376 177.300 -0.773 0.000 1.276 423 P CA -0.317 62.314 63.100 -0.782 0.000 0.801 423 P CB 0.587 32.096 31.700 -0.319 0.000 1.127 424 F N -4.107 115.843 119.950 0.000 0.000 3.064 424 F HA 0.348 4.873 4.527 -0.003 0.000 0.406 424 F C 0.566 176.355 175.800 -0.019 0.000 1.027 424 F CA -0.752 57.245 58.000 -0.005 0.000 0.960 424 F CB -0.356 38.649 39.000 0.008 0.000 1.418 424 F HN -0.009 nan 8.300 nan 0.000 0.536 425 K N 5.267 125.858 120.400 0.319 0.000 1.948 425 K HA 0.195 4.514 4.320 -0.003 0.000 0.231 425 K C -2.454 174.185 176.600 0.065 0.000 1.136 425 K CA -1.669 54.709 56.287 0.152 0.000 1.185 425 K CB -0.574 32.008 32.500 0.136 0.000 1.090 425 K HN 0.036 nan 8.250 nan 0.000 0.302 426 P HA -0.019 nan 4.420 nan 0.000 0.269 426 P C -0.626 176.638 177.300 -0.060 0.000 1.217 426 P CA 0.028 63.078 63.100 -0.084 0.000 0.783 426 P CB 0.577 32.175 31.700 -0.170 0.000 0.898 427 D N -1.181 119.146 120.400 -0.123 0.000 2.319 427 D HA -0.003 4.635 4.640 -0.003 0.000 0.230 427 D C 0.718 177.099 176.300 0.135 0.000 1.094 427 D CA 0.516 54.527 54.000 0.017 0.000 0.856 427 D CB -0.576 40.251 40.800 0.046 0.000 0.915 427 D HN 0.594 nan 8.370 nan 0.000 0.517 428 H N -1.462 117.631 119.070 0.040 0.000 2.592 428 H HA 0.083 4.637 4.556 -0.003 0.000 0.265 428 H C -0.051 175.251 175.328 -0.042 0.000 0.955 428 H CA -0.427 55.619 56.048 -0.003 0.000 1.175 428 H CB 0.333 30.088 29.762 -0.012 0.000 1.433 428 H HN 0.158 nan 8.280 nan 0.000 0.537 429 Y N 1.642 121.896 120.300 -0.078 0.000 2.442 429 Y HA -0.008 4.540 4.550 -0.003 0.000 0.330 429 Y C 1.287 177.008 175.900 -0.298 0.000 1.129 429 Y CA 0.240 58.169 58.100 -0.284 0.000 1.365 429 Y CB 0.463 38.610 38.460 -0.522 0.000 1.233 429 Y HN -0.018 nan 8.280 nan 0.000 0.529 430 R N 2.839 123.240 120.500 -0.165 0.000 2.307 430 R HA 0.121 4.459 4.340 -0.003 0.000 0.200 430 R C -0.766 175.610 176.300 0.126 0.000 0.893 430 R CA -0.096 55.994 56.100 -0.017 0.000 1.042 430 R CB 0.210 30.490 30.300 -0.034 0.000 1.059 430 R HN 0.868 nan 8.270 nan 0.000 0.530 431 Y N 0.000 120.452 120.300 0.253 0.000 2.660 431 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 431 Y CA 0.000 58.236 58.100 0.227 0.000 1.940 431 Y CB 0.000 38.570 38.460 0.184 0.000 1.050 431 Y HN 0.000 nan 8.280 nan 0.000 0.758