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 1s4d_1_J DATA FIRST_RESID 6 DATA SEQUENCE FAGLPALEKG SVWLVGAGPG DPGLLTLHAA NALRQADVIV HDALVNEDCL DATA SEQUENCE KLARPGAVLE FAGKXXXXPS PKQRDISLRL VELARAGNRV LRLKGGDPFV DATA SEQUENCE FGRGGEEALT LVEHQVPFRI VPGITAGIGG LAYAGIPVTH REVNHAVTFL DATA SEQUENCE TGHDXXXXXX XRINWQGIAS GSPVIVMYMA MKHIGAITAN LIAGGRSPDE DATA SEQUENCE PVAFVCNAAT PQQAVLETTL ARAEADVAAA GLEPPAIVVV GEVVRLRAAL DATA SEQUENCE DWIGALDGRK LAA 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.807 175.800 0.012 0.000 0.967 6 F CA 0.000 58.001 58.000 0.002 0.000 1.383 6 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 7 A N -0.667 122.236 122.820 0.140 0.000 2.594 7 A HA 0.740 5.060 4.320 0.000 0.000 0.291 7 A C 0.290 177.953 177.584 0.132 0.000 1.105 7 A CA -0.289 51.771 52.037 0.039 0.000 0.694 7 A CB 0.861 19.903 19.000 0.071 0.000 1.291 7 A HN 2.656 nan 8.150 nan 0.000 0.410 8 G N -0.899 107.938 108.800 0.063 0.000 2.231 8 G HA2 -0.088 3.872 3.960 0.000 0.000 0.206 8 G HA3 -0.088 3.872 3.960 0.000 0.000 0.206 8 G C 0.163 175.093 174.900 0.051 0.000 0.996 8 G CA 0.008 45.159 45.100 0.085 0.000 0.645 8 G HN 0.907 nan 8.290 nan 0.000 0.498 9 L N 1.783 122.996 121.223 -0.016 0.000 2.464 9 L HA 0.418 4.758 4.340 0.000 0.000 0.264 9 L C -1.391 175.548 176.870 0.114 0.000 1.199 9 L CA -1.718 53.141 54.840 0.032 0.000 0.818 9 L CB -0.038 41.992 42.059 -0.047 0.000 1.102 9 L HN -0.031 nan 8.230 nan 0.000 0.473 10 P HA 0.148 nan 4.420 nan 0.000 0.269 10 P C -0.784 176.668 177.300 0.253 0.000 1.209 10 P CA -0.336 62.878 63.100 0.190 0.000 0.776 10 P CB 0.639 32.434 31.700 0.159 0.000 0.876 11 A N 2.796 125.707 122.820 0.153 0.000 2.351 11 A HA 0.273 4.593 4.320 0.000 0.000 0.257 11 A C -0.002 177.579 177.584 -0.005 0.000 1.087 11 A CA -0.586 51.472 52.037 0.036 0.000 0.798 11 A CB -0.104 18.895 19.000 -0.002 0.000 1.033 11 A HN 0.700 nan 8.150 nan 0.000 0.488 12 L N 2.314 123.285 121.223 -0.419 0.000 2.356 12 L HA 0.188 4.528 4.340 0.000 0.000 0.282 12 L C 0.191 176.859 176.870 -0.337 0.000 1.132 12 L CA -0.147 54.211 54.840 -0.803 0.000 0.923 12 L CB -0.291 40.979 42.059 -1.314 0.000 1.278 12 L HN 0.811 nan 8.230 nan 0.000 0.436 13 E N 3.834 123.970 120.200 -0.107 0.000 2.415 13 E HA -0.004 4.346 4.350 0.000 0.000 0.262 13 E C -0.052 176.512 176.600 -0.060 0.000 1.038 13 E CA -0.358 56.015 56.400 -0.045 0.000 0.921 13 E CB 0.660 30.377 29.700 0.028 0.000 0.950 13 E HN 0.309 nan 8.360 nan 0.000 0.438 14 K N 1.507 121.879 120.400 -0.047 0.000 2.485 14 K HA 0.000 4.320 4.320 0.000 0.000 0.277 14 K C 0.701 177.298 176.600 -0.005 0.000 0.990 14 K CA 0.574 56.840 56.287 -0.035 0.000 0.994 14 K CB 0.312 32.795 32.500 -0.028 0.000 0.906 14 K HN 0.715 nan 8.250 nan 0.000 0.488 15 G N 1.079 109.879 108.800 0.001 0.000 2.184 15 G HA2 -0.299 3.662 3.960 0.000 0.000 0.264 15 G HA3 -0.299 3.662 3.960 0.000 0.000 0.264 15 G C 0.005 174.935 174.900 0.050 0.000 0.975 15 G CA 0.672 45.785 45.100 0.023 0.000 0.642 15 G HN 1.287 nan 8.290 nan 0.000 0.536 16 S N -1.386 114.347 115.700 0.056 0.000 2.648 16 S HA 0.842 5.312 4.470 0.000 0.000 0.305 16 S C -0.504 174.178 174.600 0.136 0.000 1.094 16 S CA -0.359 57.913 58.200 0.121 0.000 0.983 16 S CB 3.126 66.422 63.200 0.161 0.000 1.101 16 S HN 1.023 nan 8.310 nan 0.000 0.514 17 V N 1.899 121.958 119.914 0.241 0.000 2.487 17 V HA 0.454 4.574 4.120 0.000 0.000 0.298 17 V C -1.310 175.062 176.094 0.463 0.000 1.028 17 V CA -0.596 61.852 62.300 0.246 0.000 0.860 17 V CB 1.272 33.194 31.823 0.164 0.000 0.991 17 V HN 0.921 nan 8.190 nan 0.000 0.427 18 W N 5.013 126.337 121.300 0.039 0.000 2.391 18 W HA 0.632 5.292 4.660 0.000 0.000 0.311 18 W C -0.633 175.891 176.519 0.010 0.000 1.087 18 W CA -1.387 55.974 57.345 0.027 0.000 1.209 18 W CB 1.133 30.583 29.460 -0.017 0.000 1.273 18 W HN 0.252 nan 8.180 nan 0.000 0.482 19 L N 4.602 125.924 121.223 0.164 0.000 2.261 19 L HA 0.382 4.722 4.340 0.000 0.000 0.289 19 L C -0.122 176.740 176.870 -0.014 0.000 1.059 19 L CA -0.572 54.291 54.840 0.040 0.000 0.816 19 L CB 0.454 42.489 42.059 -0.040 0.000 1.191 19 L HN 0.036 nan 8.230 nan 0.000 0.431 20 V N 2.327 122.257 119.914 0.028 0.000 2.487 20 V HA 0.619 4.739 4.120 0.000 0.000 0.298 20 V C 0.663 176.760 176.094 0.004 0.000 1.028 20 V CA -0.954 61.363 62.300 0.028 0.000 0.860 20 V CB 1.745 33.638 31.823 0.116 0.000 0.991 20 V HN 0.797 nan 8.190 nan 0.000 0.427 21 G N 2.696 111.483 108.800 -0.022 0.000 2.354 21 G HA2 0.430 4.390 3.960 0.000 0.000 0.266 21 G HA3 0.430 4.390 3.960 0.000 0.000 0.266 21 G C 0.788 175.700 174.900 0.020 0.000 1.242 21 G CA 0.350 45.445 45.100 -0.009 0.000 0.923 21 G HN 1.097 nan 8.290 nan 0.000 0.476 22 A N 2.175 125.012 122.820 0.028 0.000 2.218 22 A HA 0.582 4.902 4.320 0.000 0.000 0.209 22 A C 1.675 179.275 177.584 0.027 0.000 1.168 22 A CA 1.202 53.259 52.037 0.033 0.000 0.804 22 A CB -0.679 18.345 19.000 0.039 0.000 0.834 22 A HN 2.429 nan 8.150 nan 0.000 0.482 23 G N -0.415 108.400 108.800 0.025 0.000 2.782 23 G HA2 -0.165 3.795 3.960 0.000 0.000 0.228 23 G HA3 -0.165 3.795 3.960 0.000 0.000 0.228 23 G C -1.559 173.348 174.900 0.012 0.000 1.372 23 G CA -0.150 44.961 45.100 0.018 0.000 0.862 23 G HN 0.186 nan 8.290 nan 0.000 0.547 24 P HA 0.196 nan 4.420 nan 0.000 0.245 24 P C 1.287 178.561 177.300 -0.042 0.000 1.212 24 P CA 2.211 65.297 63.100 -0.023 0.000 0.774 24 P CB 0.350 32.011 31.700 -0.063 0.000 0.999 25 G N -0.435 108.337 108.800 -0.047 0.000 4.077 25 G HA2 -0.155 3.805 3.960 0.000 0.000 0.199 25 G HA3 -0.155 3.805 3.960 0.000 0.000 0.199 25 G C -0.454 174.425 174.900 -0.036 0.000 1.302 25 G CA -0.182 44.897 45.100 -0.034 0.000 0.918 25 G HN 0.353 nan 8.290 nan 0.000 0.369 26 D N 4.377 124.728 120.400 -0.081 0.000 2.426 26 D HA 0.353 4.993 4.640 0.000 0.000 0.261 26 D C -1.491 174.814 176.300 0.008 0.000 1.245 26 D CA -1.107 52.874 54.000 -0.031 0.000 0.917 26 D CB 1.068 41.832 40.800 -0.059 0.000 1.123 26 D HN 0.253 nan 8.370 nan 0.000 0.508 27 P HA 0.178 nan 4.420 nan 0.000 0.272 27 P C 0.919 178.254 177.300 0.057 0.000 1.240 27 P CA 0.278 63.400 63.100 0.036 0.000 0.791 27 P CB 0.722 32.441 31.700 0.032 0.000 0.978 28 G N 0.318 109.154 108.800 0.059 0.000 2.253 28 G HA2 -0.271 3.689 3.960 0.000 0.000 0.251 28 G HA3 -0.271 3.689 3.960 0.000 0.000 0.251 28 G C 0.789 175.743 174.900 0.090 0.000 0.998 28 G CA 0.277 45.422 45.100 0.076 0.000 0.621 28 G HN 0.494 nan 8.290 nan 0.000 0.524 29 L N 0.891 122.162 121.223 0.080 0.000 2.567 29 L HA 0.379 4.719 4.340 0.000 0.000 0.225 29 L C 1.394 178.296 176.870 0.054 0.000 1.119 29 L CA -0.154 54.732 54.840 0.076 0.000 0.871 29 L CB -0.094 41.994 42.059 0.048 0.000 1.036 29 L HN 0.232 nan 8.230 nan 0.000 0.459 30 L N 0.579 121.831 121.223 0.048 0.000 2.506 30 L HA -0.005 4.336 4.340 0.000 0.000 0.281 30 L C 1.064 177.962 176.870 0.046 0.000 1.228 30 L CA 0.068 54.935 54.840 0.045 0.000 0.850 30 L CB 0.282 42.367 42.059 0.043 0.000 1.110 30 L HN 0.201 nan 8.230 nan 0.000 0.496 31 T N -0.469 114.112 114.554 0.045 0.000 2.868 31 T HA 0.264 4.614 4.350 0.000 0.000 0.292 31 T C 1.345 176.060 174.700 0.024 0.000 1.028 31 T CA -0.787 61.333 62.100 0.034 0.000 1.059 31 T CB 0.904 69.797 68.868 0.043 0.000 0.991 31 T HN 0.473 nan 8.240 nan 0.000 0.531 32 L N 0.608 121.815 121.223 -0.028 0.000 2.013 32 L HA -0.181 4.159 4.340 0.000 0.000 0.212 32 L C 2.805 179.640 176.870 -0.058 0.000 1.073 32 L CA 1.941 56.732 54.840 -0.082 0.000 0.753 32 L CB -0.928 41.013 42.059 -0.195 0.000 0.890 32 L HN 0.868 nan 8.230 nan 0.000 0.432 33 H N -0.816 118.232 119.070 -0.037 0.000 2.321 33 H HA -0.238 4.318 4.556 0.000 0.000 0.295 33 H C 2.303 177.706 175.328 0.126 0.000 1.102 33 H CA 1.079 57.151 56.048 0.038 0.000 1.266 33 H CB -0.037 29.717 29.762 -0.013 0.000 1.363 33 H HN 0.452 nan 8.280 nan 0.000 0.492 34 A N 1.155 124.101 122.820 0.210 0.000 1.859 34 A HA -0.247 4.073 4.320 0.000 0.000 0.217 34 A C 2.605 180.254 177.584 0.108 0.000 1.198 34 A CA 1.912 54.041 52.037 0.152 0.000 0.629 34 A CB -1.356 17.701 19.000 0.094 0.000 0.830 34 A HN 0.508 nan 8.150 nan 0.000 0.446 35 A N -0.328 122.534 122.820 0.069 0.000 1.917 35 A HA -0.294 4.026 4.320 0.000 0.000 0.219 35 A C 2.013 179.614 177.584 0.028 0.000 1.182 35 A CA 2.125 54.185 52.037 0.038 0.000 0.633 35 A CB -1.067 17.949 19.000 0.026 0.000 0.819 35 A HN 0.770 nan 8.150 nan 0.000 0.448 36 N N -0.406 118.319 118.700 0.042 0.000 2.043 36 N HA -0.160 4.580 4.740 0.000 0.000 0.193 36 N C 1.966 177.470 175.510 -0.011 0.000 1.037 36 N CA 1.302 54.368 53.050 0.027 0.000 0.851 36 N CB -0.244 38.289 38.487 0.076 0.000 1.027 36 N HN 0.443 nan 8.380 nan 0.000 0.422 37 A N 0.985 123.829 122.820 0.040 0.000 1.883 37 A HA -0.124 4.196 4.320 0.000 0.000 0.217 37 A C 2.003 179.537 177.584 -0.083 0.000 1.186 37 A CA 0.982 52.961 52.037 -0.097 0.000 0.624 37 A CB -0.691 18.366 19.000 0.096 0.000 0.822 37 A HN 0.265 nan 8.150 nan 0.000 0.444 38 L N 0.093 121.306 121.223 -0.016 0.000 2.042 38 L HA -0.158 4.182 4.340 0.000 0.000 0.210 38 L C 2.564 179.409 176.870 -0.042 0.000 1.076 38 L CA 2.313 57.139 54.840 -0.023 0.000 0.749 38 L CB -1.192 40.865 42.059 -0.004 0.000 0.893 38 L HN 0.660 nan 8.230 nan 0.000 0.432 39 R N 0.528 121.004 120.500 -0.040 0.000 2.316 39 R HA -0.116 4.224 4.340 0.000 0.000 0.202 39 R C 1.468 177.731 176.300 -0.061 0.000 1.029 39 R CA 1.132 57.208 56.100 -0.040 0.000 1.018 39 R CB 0.127 30.411 30.300 -0.027 0.000 0.888 39 R HN 0.685 nan 8.270 nan 0.000 0.471 40 Q N -1.085 118.658 119.800 -0.096 0.000 2.081 40 Q HA 0.308 4.648 4.340 0.000 0.000 0.220 40 Q C -0.513 175.401 176.000 -0.143 0.000 0.775 40 Q CA -0.103 55.629 55.803 -0.119 0.000 0.983 40 Q CB 0.675 29.327 28.738 -0.143 0.000 1.188 40 Q HN 0.177 nan 8.270 nan 0.000 0.458 41 A N 1.223 123.960 122.820 -0.138 0.000 2.462 41 A HA 0.123 4.443 4.320 0.000 0.000 0.243 41 A C 0.187 177.719 177.584 -0.085 0.000 1.076 41 A CA 0.168 52.126 52.037 -0.131 0.000 0.773 41 A CB 0.323 19.262 19.000 -0.103 0.000 1.010 41 A HN 0.288 nan 8.150 nan 0.000 0.493 42 D N -0.329 120.023 120.400 -0.079 0.000 2.271 42 D HA 0.125 4.766 4.640 0.000 0.000 0.206 42 D C 0.222 176.505 176.300 -0.030 0.000 0.967 42 D CA 1.462 55.432 54.000 -0.050 0.000 0.867 42 D CB 0.596 41.367 40.800 -0.048 0.000 0.960 42 D HN 0.397 nan 8.370 nan 0.000 0.509 43 V N 0.489 120.388 119.914 -0.026 0.000 2.924 43 V HA 0.354 4.474 4.120 0.000 0.000 0.300 43 V C -1.903 174.197 176.094 0.010 0.000 1.227 43 V CA -0.833 61.466 62.300 -0.001 0.000 0.954 43 V CB 2.024 33.850 31.823 0.006 0.000 1.055 43 V HN -0.121 nan 8.190 nan 0.000 0.429 44 I N 6.589 127.183 120.570 0.040 0.000 2.355 44 I HA 0.497 4.667 4.170 0.000 0.000 0.288 44 I C -0.463 175.738 176.117 0.140 0.000 0.999 44 I CA -0.994 60.347 61.300 0.070 0.000 1.163 44 I CB 1.873 39.902 38.000 0.049 0.000 1.316 44 I HN 0.371 nan 8.210 nan 0.000 0.454 45 V N 6.571 126.544 119.914 0.099 0.000 2.348 45 V HA 0.315 4.436 4.120 0.000 0.000 0.270 45 V C 0.025 176.164 176.094 0.074 0.000 1.037 45 V CA -0.397 61.940 62.300 0.063 0.000 0.872 45 V CB 0.456 32.277 31.823 -0.004 0.000 1.002 45 V HN 0.715 nan 8.190 nan 0.000 0.464 46 H N 2.152 121.200 119.070 -0.037 0.000 2.797 46 H HA 0.630 5.186 4.556 0.000 0.000 0.372 46 H C -1.336 173.904 175.328 -0.146 0.000 1.168 46 H CA -1.145 54.878 56.048 -0.041 0.000 1.163 46 H CB 2.083 31.862 29.762 0.028 0.000 1.778 46 H HN 0.455 nan 8.280 nan 0.000 0.551 47 D N 0.413 120.755 120.400 -0.096 0.000 2.451 47 D HA 0.262 4.902 4.640 0.000 0.000 0.259 47 D C 0.401 176.668 176.300 -0.054 0.000 1.201 47 D CA -0.383 53.482 54.000 -0.225 0.000 1.028 47 D CB 0.480 41.226 40.800 -0.090 0.000 1.095 47 D HN 0.742 nan 8.370 nan 0.000 0.539 48 A N 0.732 123.524 122.820 -0.046 0.000 2.320 48 A HA -0.086 4.234 4.320 0.000 0.000 0.309 48 A C 0.098 177.774 177.584 0.153 0.000 1.019 48 A CA 0.696 52.827 52.037 0.156 0.000 1.241 48 A CB -1.320 17.729 19.000 0.082 0.000 0.775 48 A HN 0.361 nan 8.150 nan 0.000 0.411 49 L N 3.462 124.816 121.223 0.218 0.000 2.282 49 L HA 0.209 4.549 4.340 0.000 0.000 0.288 49 L C 1.297 178.233 176.870 0.110 0.000 1.033 49 L CA -0.834 54.101 54.840 0.159 0.000 0.807 49 L CB 1.754 43.923 42.059 0.183 0.000 1.209 49 L HN 0.490 nan 8.230 nan 0.000 0.423 50 V N 1.820 121.778 119.914 0.075 0.000 2.626 50 V HA -0.137 3.983 4.120 0.000 0.000 0.252 50 V C 0.580 176.697 176.094 0.037 0.000 1.067 50 V CA 1.213 63.543 62.300 0.050 0.000 1.081 50 V CB -0.744 31.098 31.823 0.032 0.000 0.686 50 V HN 0.755 nan 8.190 nan 0.000 0.468 51 N N -0.308 118.414 118.700 0.037 0.000 2.448 51 N HA 0.272 5.012 4.740 0.000 0.000 0.279 51 N C 0.142 175.669 175.510 0.029 0.000 1.025 51 N CA -0.279 52.787 53.050 0.027 0.000 0.898 51 N CB 1.554 40.051 38.487 0.016 0.000 1.303 51 N HN 0.140 nan 8.380 nan 0.000 0.495 52 E N 0.875 121.090 120.200 0.025 0.000 2.365 52 E HA -0.054 4.296 4.350 0.000 0.000 0.188 52 E C -0.147 176.447 176.600 -0.010 0.000 1.102 52 E CA 0.221 56.625 56.400 0.008 0.000 0.927 52 E CB 0.313 30.022 29.700 0.015 0.000 1.073 52 E HN 0.568 nan 8.360 nan 0.000 0.467 53 D N -0.411 119.988 120.400 -0.001 0.000 2.216 53 D HA -0.089 4.551 4.640 0.000 0.000 0.208 53 D C 2.006 178.302 176.300 -0.007 0.000 0.960 53 D CA 0.608 54.608 54.000 -0.001 0.000 0.861 53 D CB 0.047 40.853 40.800 0.010 0.000 0.985 53 D HN 0.349 nan 8.370 nan 0.000 0.493 54 C N -0.082 119.213 119.300 -0.009 0.000 2.456 54 C HA 0.167 4.627 4.460 0.000 0.000 0.279 54 C C 2.503 177.475 174.990 -0.029 0.000 1.427 54 C CA -0.295 58.718 59.018 -0.009 0.000 1.778 54 C CB -1.529 26.212 27.740 0.001 0.000 1.842 54 C HN 0.212 nan 8.230 nan 0.000 0.531 55 L N 0.806 121.995 121.223 -0.057 0.000 2.362 55 L HA -0.058 4.282 4.340 0.000 0.000 0.219 55 L C 2.386 179.226 176.870 -0.050 0.000 1.134 55 L CA 1.137 55.926 54.840 -0.084 0.000 0.807 55 L CB -0.576 41.395 42.059 -0.146 0.000 0.927 55 L HN 0.388 nan 8.230 nan 0.000 0.447 56 K N 0.071 120.452 120.400 -0.032 0.000 2.525 56 K HA 0.048 4.369 4.320 0.000 0.000 0.192 56 K C 1.452 178.044 176.600 -0.014 0.000 1.029 56 K CA 0.333 56.608 56.287 -0.019 0.000 1.029 56 K CB 0.349 32.843 32.500 -0.011 0.000 0.814 56 K HN 0.282 nan 8.250 nan 0.000 0.503 57 L N 0.486 121.700 121.223 -0.015 0.000 2.567 57 L HA 0.159 4.499 4.340 0.000 0.000 0.225 57 L C 0.929 177.789 176.870 -0.017 0.000 1.119 57 L CA 0.225 55.059 54.840 -0.010 0.000 0.871 57 L CB -0.793 41.264 42.059 -0.003 0.000 1.036 57 L HN -0.069 nan 8.230 nan 0.000 0.459 58 A N 1.190 123.996 122.820 -0.024 0.000 2.425 58 A HA 0.258 4.578 4.320 0.000 0.000 0.249 58 A C 0.740 178.309 177.584 -0.024 0.000 1.084 58 A CA -0.373 51.647 52.037 -0.028 0.000 0.781 58 A CB 0.048 19.029 19.000 -0.032 0.000 1.019 58 A HN 0.482 nan 8.150 nan 0.000 0.490 59 R N 2.712 123.195 120.500 -0.028 0.000 2.698 59 R HA 0.200 4.540 4.340 0.000 0.000 0.266 59 R C -2.138 174.149 176.300 -0.020 0.000 1.026 59 R CA -0.343 55.742 56.100 -0.025 0.000 1.102 59 R CB 0.095 30.376 30.300 -0.031 0.000 0.978 59 R HN 0.442 nan 8.270 nan 0.000 0.436 60 P HA 0.115 nan 4.420 nan 0.000 0.255 60 P C -0.022 177.272 177.300 -0.010 0.000 1.248 60 P CA 0.334 63.427 63.100 -0.012 0.000 0.807 60 P CB 0.538 32.232 31.700 -0.010 0.000 1.150 61 G N 0.119 108.912 108.800 -0.012 0.000 4.649 61 G HA2 0.514 4.474 3.960 0.000 0.000 0.312 61 G HA3 0.514 4.474 3.960 0.000 0.000 0.312 61 G C -0.373 174.520 174.900 -0.012 0.000 1.403 61 G CA -0.202 44.892 45.100 -0.010 0.000 1.248 61 G HN 0.315 nan 8.290 nan 0.000 0.581 62 A N 1.013 123.827 122.820 -0.010 0.000 2.311 62 A HA 0.673 4.993 4.320 0.000 0.000 0.306 62 A C 0.095 177.682 177.584 0.005 0.000 1.189 62 A CA -0.448 51.584 52.037 -0.009 0.000 0.791 62 A CB 1.349 20.339 19.000 -0.017 0.000 1.172 62 A HN 0.505 nan 8.150 nan 0.000 0.481 63 V N 2.087 122.008 119.914 0.011 0.000 2.694 63 V HA 0.051 4.172 4.120 0.000 0.000 0.306 63 V C 0.039 176.162 176.094 0.048 0.000 1.054 63 V CA 0.168 62.483 62.300 0.026 0.000 1.161 63 V CB 0.404 32.241 31.823 0.024 0.000 0.916 63 V HN 0.663 nan 8.190 nan 0.000 0.490 64 L N 4.491 125.759 121.223 0.076 0.000 2.581 64 L HA 0.392 4.733 4.340 0.000 0.000 0.241 64 L C 0.360 177.360 176.870 0.217 0.000 1.265 64 L CA 0.145 55.067 54.840 0.136 0.000 0.954 64 L CB 0.520 42.639 42.059 0.100 0.000 1.269 64 L HN 0.694 nan 8.230 nan 0.000 0.475 65 E N 1.152 121.455 120.200 0.173 0.000 2.384 65 E HA 0.047 4.397 4.350 0.000 0.000 0.266 65 E C -0.843 175.815 176.600 0.097 0.000 1.012 65 E CA -0.002 56.475 56.400 0.128 0.000 0.901 65 E CB 1.032 30.766 29.700 0.057 0.000 0.967 65 E HN 0.206 nan 8.360 nan 0.000 0.435 66 F N 2.364 122.237 119.950 -0.128 0.000 2.361 66 F HA 0.371 4.898 4.527 0.000 0.000 0.364 66 F C 0.790 176.450 175.800 -0.235 0.000 1.120 66 F CA -0.545 57.247 58.000 -0.347 0.000 1.102 66 F CB 0.723 39.605 39.000 -0.195 0.000 1.183 66 F HN 0.539 nan 8.300 nan 0.000 0.476 67 A N 4.515 126.888 122.820 -0.746 0.000 1.902 67 A HA 0.142 4.463 4.320 0.000 0.000 0.217 67 A C 1.697 178.971 177.584 -0.516 0.000 1.181 67 A CA 1.703 53.442 52.037 -0.495 0.000 0.623 67 A CB -1.142 17.627 19.000 -0.386 0.000 0.818 67 A HN 0.848 nan 8.150 nan 0.000 0.443 68 G N -1.202 107.044 108.800 -0.922 0.000 3.387 68 G HA2 0.441 4.401 3.960 0.000 0.000 0.195 68 G HA3 0.441 4.401 3.960 0.000 0.000 0.195 68 G C 0.774 175.589 174.900 -0.143 0.000 1.853 68 G CA 0.485 45.284 45.100 -0.501 0.000 0.879 68 G HN 0.742 nan 8.290 nan 0.000 0.651 75 S N 0.919 116.632 115.700 0.022 0.000 2.496 75 S HA 0.523 4.993 4.470 0.000 0.000 0.221 75 S C -2.636 171.967 174.600 0.004 0.000 1.260 75 S CA -0.821 57.390 58.200 0.020 0.000 1.181 75 S CB 0.071 63.286 63.200 0.025 0.000 1.136 75 S HN 0.404 nan 8.310 nan 0.000 0.467 76 P HA 0.290 nan 4.420 nan 0.000 0.271 76 P C -0.614 176.671 177.300 -0.026 0.000 1.216 76 P CA -0.451 62.637 63.100 -0.020 0.000 0.771 76 P CB 0.610 32.289 31.700 -0.035 0.000 0.864 77 K N 2.255 122.644 120.400 -0.018 0.000 2.144 77 K HA 0.072 4.392 4.320 0.000 0.000 0.270 77 K C 1.318 177.901 176.600 -0.028 0.000 1.005 77 K CA -0.238 56.038 56.287 -0.017 0.000 0.932 77 K CB 0.690 33.187 32.500 -0.005 0.000 1.021 77 K HN 0.148 nan 8.250 nan 0.000 0.462 78 Q N 2.506 122.289 119.800 -0.029 0.000 2.188 78 Q HA -0.305 4.035 4.340 0.000 0.000 0.217 78 Q C 1.582 177.561 176.000 -0.035 0.000 1.018 78 Q CA 2.226 58.009 55.803 -0.034 0.000 0.910 78 Q CB -0.248 28.475 28.738 -0.026 0.000 0.979 78 Q HN 0.740 nan 8.270 nan 0.000 0.413 79 R N -0.328 120.157 120.500 -0.025 0.000 2.113 79 R HA -0.178 4.162 4.340 0.000 0.000 0.244 79 R C 1.645 177.923 176.300 -0.037 0.000 1.142 79 R CA 1.808 57.894 56.100 -0.025 0.000 0.953 79 R CB -0.255 30.039 30.300 -0.011 0.000 0.860 79 R HN 0.405 nan 8.270 nan 0.000 0.438 80 D N -0.041 120.338 120.400 -0.034 0.000 2.144 80 D HA -0.117 4.523 4.640 0.000 0.000 0.200 80 D C 1.938 178.208 176.300 -0.051 0.000 0.978 80 D CA 1.092 55.069 54.000 -0.038 0.000 0.833 80 D CB -0.139 40.644 40.800 -0.029 0.000 0.961 80 D HN 0.277 nan 8.370 nan 0.000 0.470 81 I N 0.880 121.416 120.570 -0.056 0.000 2.163 81 I HA -0.235 3.935 4.170 0.000 0.000 0.240 81 I C 2.505 178.582 176.117 -0.067 0.000 1.081 81 I CA 0.844 62.104 61.300 -0.066 0.000 1.353 81 I CB -0.310 37.644 38.000 -0.077 0.000 1.054 81 I HN -0.149 nan 8.210 nan 0.000 0.407 82 S N 0.865 116.524 115.700 -0.068 0.000 2.359 82 S HA -0.172 4.298 4.470 0.000 0.000 0.223 82 S C 2.042 176.573 174.600 -0.115 0.000 1.039 82 S CA 1.498 59.649 58.200 -0.081 0.000 1.042 82 S CB -0.516 62.640 63.200 -0.073 0.000 0.915 82 S HN 0.311 nan 8.310 nan 0.000 0.439 83 L N 0.848 121.997 121.223 -0.123 0.000 2.046 83 L HA -0.137 4.203 4.340 0.000 0.000 0.208 83 L C 2.780 179.576 176.870 -0.123 0.000 1.077 83 L CA 1.089 55.829 54.840 -0.167 0.000 0.747 83 L CB -0.499 41.486 42.059 -0.125 0.000 0.896 83 L HN 0.191 nan 8.230 nan 0.000 0.432 84 R N 0.973 121.425 120.500 -0.080 0.000 2.136 84 R HA -0.216 4.124 4.340 0.000 0.000 0.242 84 R C 2.161 178.427 176.300 -0.056 0.000 1.131 84 R CA 1.908 57.974 56.100 -0.057 0.000 0.937 84 R CB -1.200 29.072 30.300 -0.046 0.000 0.863 84 R HN 0.282 nan 8.270 nan 0.000 0.435 85 L N -0.140 121.048 121.223 -0.058 0.000 1.990 85 L HA -0.232 4.108 4.340 0.000 0.000 0.213 85 L C 2.538 179.380 176.870 -0.046 0.000 1.072 85 L CA 1.955 56.770 54.840 -0.042 0.000 0.755 85 L CB -0.927 41.109 42.059 -0.038 0.000 0.889 85 L HN 0.220 nan 8.230 nan 0.000 0.432 86 V N -0.858 119.001 119.914 -0.092 0.000 2.407 86 V HA -0.281 3.839 4.120 0.000 0.000 0.248 86 V C 2.300 178.360 176.094 -0.057 0.000 1.055 86 V CA 2.245 64.489 62.300 -0.094 0.000 1.049 86 V CB -0.359 31.323 31.823 -0.234 0.000 0.662 86 V HN 0.591 nan 8.190 nan 0.000 0.455 87 E N -0.641 119.519 120.200 -0.067 0.000 2.150 87 E HA -0.204 4.146 4.350 0.000 0.000 0.193 87 E C 2.110 178.701 176.600 -0.016 0.000 0.985 87 E CA 1.487 57.867 56.400 -0.033 0.000 0.814 87 E CB -0.083 29.596 29.700 -0.035 0.000 0.752 87 E HN 0.574 nan 8.360 nan 0.000 0.466 88 L N 0.729 121.941 121.223 -0.017 0.000 2.056 88 L HA -0.100 4.240 4.340 0.000 0.000 0.207 88 L C 2.360 179.229 176.870 -0.002 0.000 1.078 88 L CA 1.910 56.745 54.840 -0.009 0.000 0.749 88 L CB -0.935 41.119 42.059 -0.009 0.000 0.901 88 L HN 0.133 nan 8.230 nan 0.000 0.433 89 A N -0.033 122.788 122.820 0.003 0.000 1.898 89 A HA -0.189 4.132 4.320 0.000 0.000 0.216 89 A C 2.277 179.872 177.584 0.019 0.000 1.181 89 A CA 1.442 53.488 52.037 0.016 0.000 0.620 89 A CB -0.463 18.557 19.000 0.034 0.000 0.819 89 A HN 0.509 nan 8.150 nan 0.000 0.442 90 R N -0.122 120.390 120.500 0.020 0.000 2.152 90 R HA 0.017 4.357 4.340 0.000 0.000 0.232 90 R C 2.132 178.441 176.300 0.015 0.000 1.117 90 R CA 1.221 57.335 56.100 0.023 0.000 0.981 90 R CB -0.707 29.611 30.300 0.029 0.000 0.870 90 R HN 0.371 nan 8.270 nan 0.000 0.451 91 A N 0.955 123.779 122.820 0.008 0.000 1.972 91 A HA 0.081 4.401 4.320 0.000 0.000 0.219 91 A C 1.910 179.495 177.584 0.002 0.000 1.169 91 A CA 1.601 53.640 52.037 0.004 0.000 0.635 91 A CB -0.436 18.564 19.000 0.001 0.000 0.810 91 A HN 0.611 nan 8.150 nan 0.000 0.446 92 G N -1.682 107.119 108.800 0.001 0.000 2.183 92 G HA2 -0.177 3.783 3.960 0.000 0.000 0.168 92 G HA3 -0.177 3.783 3.960 0.000 0.000 0.168 92 G C -0.115 174.777 174.900 -0.013 0.000 1.008 92 G CA 0.007 45.106 45.100 -0.003 0.000 0.677 92 G HN 0.580 nan 8.290 nan 0.000 0.498 93 N N 0.282 118.973 118.700 -0.015 0.000 2.381 93 N HA 0.462 5.202 4.740 0.000 0.000 0.241 93 N C 0.507 175.990 175.510 -0.044 0.000 1.279 93 N CA 0.167 53.200 53.050 -0.028 0.000 0.896 93 N CB 0.269 38.742 38.487 -0.023 0.000 1.118 93 N HN 0.317 nan 8.380 nan 0.000 0.438 94 R N 0.899 121.355 120.500 -0.073 0.000 2.220 94 R HA 0.294 4.634 4.340 0.000 0.000 0.340 94 R C -0.893 175.337 176.300 -0.115 0.000 1.076 94 R CA -0.472 55.553 56.100 -0.126 0.000 0.920 94 R CB 0.371 30.565 30.300 -0.177 0.000 1.062 94 R HN 0.224 nan 8.270 nan 0.000 0.469 95 V N 4.528 124.390 119.914 -0.086 0.000 2.539 95 V HA 0.366 4.486 4.120 0.000 0.000 0.292 95 V C -0.502 175.574 176.094 -0.029 0.000 1.045 95 V CA -0.857 61.421 62.300 -0.037 0.000 0.945 95 V CB 1.649 33.475 31.823 0.004 0.000 0.993 95 V HN 0.426 nan 8.190 nan 0.000 0.464 96 L N 4.895 126.118 121.223 -0.001 0.000 2.446 96 L HA 0.612 4.952 4.340 0.000 0.000 0.268 96 L C -0.660 176.244 176.870 0.057 0.000 0.975 96 L CA -0.968 53.894 54.840 0.036 0.000 0.848 96 L CB 1.471 43.530 42.059 0.000 0.000 1.225 96 L HN 0.699 nan 8.230 nan 0.000 0.410 97 R N 4.914 125.459 120.500 0.075 0.000 2.204 97 R HA 0.487 4.827 4.340 0.000 0.000 0.341 97 R C -1.442 174.895 176.300 0.061 0.000 1.035 97 R CA -0.206 55.925 56.100 0.053 0.000 0.887 97 R CB 0.263 30.583 30.300 0.033 0.000 1.114 97 R HN 0.779 nan 8.270 nan 0.000 0.473 98 L N 6.298 127.565 121.223 0.072 0.000 2.259 98 L HA 0.353 4.693 4.340 0.000 0.000 0.288 98 L C -0.299 176.608 176.870 0.061 0.000 1.051 98 L CA -0.436 54.448 54.840 0.074 0.000 0.824 98 L CB 0.512 42.625 42.059 0.090 0.000 1.206 98 L HN 0.627 nan 8.230 nan 0.000 0.429 99 K N 3.505 123.926 120.400 0.035 0.000 2.118 99 K HA 0.465 4.785 4.320 0.000 0.000 0.254 99 K C 0.195 176.817 176.600 0.036 0.000 0.961 99 K CA -0.700 55.602 56.287 0.025 0.000 0.876 99 K CB 1.526 34.031 32.500 0.007 0.000 1.077 99 K HN 0.550 nan 8.250 nan 0.000 0.440 100 G N 0.182 109.008 108.800 0.043 0.000 2.491 100 G HA2 0.350 4.310 3.960 0.000 0.000 0.242 100 G HA3 0.350 4.310 3.960 0.000 0.000 0.242 100 G C 0.791 175.727 174.900 0.060 0.000 1.266 100 G CA 0.432 45.565 45.100 0.055 0.000 0.844 100 G HN 0.800 nan 8.290 nan 0.000 0.571 101 G N 1.845 110.682 108.800 0.062 0.000 2.574 101 G HA2 -0.282 3.678 3.960 0.000 0.000 0.301 101 G HA3 -0.282 3.678 3.960 0.000 0.000 0.301 101 G C 0.151 175.074 174.900 0.039 0.000 1.166 101 G CA 1.045 46.188 45.100 0.073 0.000 0.971 101 G HN 1.218 nan 8.290 nan 0.000 0.542 102 D N 0.573 120.991 120.400 0.030 0.000 2.481 102 D HA 0.666 5.306 4.640 0.000 0.000 0.244 102 D C -1.351 174.925 176.300 -0.041 0.000 1.057 102 D CA -1.569 52.417 54.000 -0.024 0.000 0.848 102 D CB 2.010 42.789 40.800 -0.035 0.000 1.388 102 D HN 0.091 nan 8.370 nan 0.000 0.475 103 P HA 0.000 nan 4.420 nan 0.000 0.222 103 P C 0.431 177.767 177.300 0.060 0.000 1.147 103 P CA 0.999 64.032 63.100 -0.112 0.000 0.790 103 P CB 0.093 31.616 31.700 -0.295 0.000 0.780 104 F N -2.080 117.808 119.950 -0.104 0.000 2.678 104 F HA 0.133 4.660 4.527 0.000 0.000 0.305 104 F C 0.458 176.102 175.800 -0.260 0.000 1.090 104 F CA -0.365 57.542 58.000 -0.156 0.000 1.272 104 F CB 0.851 39.766 39.000 -0.142 0.000 1.060 104 F HN -0.410 nan 8.300 nan 0.000 0.576 105 V N 1.482 121.347 119.914 -0.082 0.000 2.192 105 V HA 0.142 4.262 4.120 0.000 0.000 0.264 105 V C -0.435 175.514 176.094 -0.241 0.000 1.155 105 V CA -0.176 61.930 62.300 -0.323 0.000 1.005 105 V CB -1.074 30.603 31.823 -0.243 0.000 1.201 105 V HN 0.455 nan 8.190 nan 0.000 0.468 106 F N 1.665 121.523 119.950 -0.153 0.000 2.796 106 F HA -0.181 4.346 4.527 0.000 0.000 0.285 106 F C 1.514 177.264 175.800 -0.084 0.000 0.742 106 F CA 0.419 58.321 58.000 -0.163 0.000 1.460 106 F CB -1.261 37.557 39.000 -0.303 0.000 1.656 106 F HN 0.495 nan 8.300 nan 0.000 0.390 107 G N -0.590 108.256 108.800 0.077 0.000 3.735 107 G HA2 0.422 4.382 3.960 0.000 0.000 0.283 107 G HA3 0.422 4.382 3.960 0.000 0.000 0.283 107 G C 0.714 175.641 174.900 0.045 0.000 1.007 107 G CA 0.262 45.400 45.100 0.062 0.000 0.821 107 G HN 0.277 nan 8.290 nan 0.000 0.505 108 R N -1.249 119.277 120.500 0.043 0.000 3.989 108 R HA -0.204 4.136 4.340 0.000 0.000 0.377 108 R C 1.962 178.284 176.300 0.037 0.000 1.158 108 R CA 0.812 56.925 56.100 0.021 0.000 1.035 108 R CB -1.567 28.734 30.300 0.003 0.000 1.557 108 R HN 0.433 nan 8.270 nan 0.000 0.551 109 G N -0.694 108.176 108.800 0.117 0.000 2.440 109 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 109 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 109 G C 1.459 176.503 174.900 0.240 0.000 1.154 109 G CA 0.999 46.239 45.100 0.233 0.000 0.767 109 G HN 0.490 nan 8.290 nan 0.000 0.552 110 G N 0.363 109.178 108.800 0.026 0.000 2.418 110 G HA2 -0.127 3.834 3.960 0.000 0.000 0.217 110 G HA3 -0.127 3.834 3.960 0.000 0.000 0.217 110 G C 1.572 176.407 174.900 -0.110 0.000 1.158 110 G CA 1.141 46.127 45.100 -0.190 0.000 0.771 110 G HN 0.509 nan 8.290 nan 0.000 0.545 111 E N 0.356 120.513 120.200 -0.073 0.000 2.038 111 E HA -0.126 4.224 4.350 0.000 0.000 0.195 111 E C 2.530 179.089 176.600 -0.069 0.000 1.000 111 E CA 1.394 57.757 56.400 -0.061 0.000 0.803 111 E CB -0.068 29.608 29.700 -0.039 0.000 0.750 111 E HN 0.582 nan 8.360 nan 0.000 0.448 112 E N 0.327 120.489 120.200 -0.064 0.000 2.031 112 E HA -0.231 4.119 4.350 0.000 0.000 0.193 112 E C 2.175 178.675 176.600 -0.168 0.000 0.994 112 E CA 0.890 57.237 56.400 -0.089 0.000 0.800 112 E CB -0.233 29.426 29.700 -0.068 0.000 0.752 112 E HN 0.254 nan 8.360 nan 0.000 0.447 113 A N 1.789 124.465 122.820 -0.240 0.000 1.892 113 A HA -0.221 4.099 4.320 0.000 0.000 0.218 113 A C 2.201 179.568 177.584 -0.362 0.000 1.188 113 A CA 1.301 53.011 52.037 -0.545 0.000 0.631 113 A CB -0.661 18.029 19.000 -0.518 0.000 0.822 113 A HN 0.136 nan 8.150 nan 0.000 0.447 114 L N 0.063 121.178 121.223 -0.181 0.000 2.013 114 L HA -0.169 4.171 4.340 0.000 0.000 0.212 114 L C 2.750 179.596 176.870 -0.039 0.000 1.073 114 L CA 2.663 57.450 54.840 -0.088 0.000 0.753 114 L CB -1.754 40.267 42.059 -0.063 0.000 0.890 114 L HN 0.504 nan 8.230 nan 0.000 0.432 115 T N -0.636 113.896 114.554 -0.036 0.000 2.708 115 T HA -0.159 4.191 4.350 0.000 0.000 0.266 115 T C 1.948 176.695 174.700 0.078 0.000 1.037 115 T CA 0.851 62.976 62.100 0.041 0.000 1.146 115 T CB -0.283 68.576 68.868 -0.014 0.000 0.865 115 T HN 0.040 nan 8.240 nan 0.000 0.435 116 L N 1.163 122.367 121.223 -0.032 0.000 1.978 116 L HA -0.122 4.218 4.340 0.000 0.000 0.218 116 L C 2.759 179.688 176.870 0.097 0.000 1.075 116 L CA 1.369 56.211 54.840 0.003 0.000 0.767 116 L CB -1.513 40.477 42.059 -0.115 0.000 0.890 116 L HN 0.143 nan 8.230 nan 0.000 0.434 117 V N -0.524 119.427 119.914 0.061 0.000 2.252 117 V HA -0.322 3.799 4.120 0.000 0.000 0.249 117 V C 2.402 178.552 176.094 0.093 0.000 1.056 117 V CA 1.963 64.338 62.300 0.125 0.000 1.022 117 V CB -0.683 31.212 31.823 0.119 0.000 0.641 117 V HN 0.493 nan 8.190 nan 0.000 0.445 118 E N -1.094 119.146 120.200 0.068 0.000 2.204 118 E HA -0.189 4.161 4.350 0.000 0.000 0.195 118 E C 1.954 178.511 176.600 -0.072 0.000 0.990 118 E CA 1.064 57.465 56.400 0.002 0.000 0.821 118 E CB -0.141 29.551 29.700 -0.014 0.000 0.750 118 E HN 0.715 nan 8.360 nan 0.000 0.477 119 H N -0.306 118.775 119.070 0.017 0.000 2.551 119 H HA 0.139 4.695 4.556 0.000 0.000 0.271 119 H C 0.197 175.545 175.328 0.033 0.000 0.984 119 H CA 0.387 56.447 56.048 0.020 0.000 1.164 119 H CB 0.563 30.334 29.762 0.014 0.000 1.437 119 H HN 0.176 nan 8.280 nan 0.000 0.550 120 Q N -0.270 119.611 119.800 0.135 0.000 2.506 120 Q HA -0.119 4.221 4.340 0.000 0.000 0.268 120 Q C -0.550 175.523 176.000 0.122 0.000 1.002 120 Q CA 0.167 56.033 55.803 0.107 0.000 1.052 120 Q CB -1.787 26.991 28.738 0.066 0.000 1.383 120 Q HN 0.076 nan 8.270 nan 0.000 0.537 121 V N 1.780 121.785 119.914 0.152 0.000 2.455 121 V HA 0.228 4.348 4.120 0.000 0.000 0.273 121 V C -1.657 174.568 176.094 0.219 0.000 1.045 121 V CA -1.110 61.282 62.300 0.154 0.000 0.976 121 V CB 0.583 32.488 31.823 0.136 0.000 0.993 121 V HN 0.024 nan 8.190 nan 0.000 0.475 122 P HA 0.307 nan 4.420 nan 0.000 0.268 122 P C -0.785 176.659 177.300 0.240 0.000 1.205 122 P CA 0.133 63.318 63.100 0.142 0.000 0.771 122 P CB 0.327 32.071 31.700 0.074 0.000 0.858 123 F N -0.034 119.950 119.950 0.056 0.000 2.692 123 F HA 0.798 5.325 4.527 0.000 0.000 0.320 123 F C -0.939 174.823 175.800 -0.063 0.000 1.123 123 F CA -1.460 56.576 58.000 0.059 0.000 0.961 123 F CB 1.826 40.852 39.000 0.044 0.000 1.383 123 F HN 0.199 nan 8.300 nan 0.000 0.483 124 R N 2.035 122.466 120.500 -0.114 0.000 2.673 124 R HA 0.620 4.960 4.340 0.000 0.000 0.281 124 R C -2.003 174.168 176.300 -0.215 0.000 0.991 124 R CA -0.796 55.011 56.100 -0.489 0.000 0.896 124 R CB 1.890 31.518 30.300 -1.121 0.000 1.201 124 R HN 0.755 nan 8.270 nan 0.000 0.457 125 I N 4.425 124.862 120.570 -0.221 0.000 2.315 125 I HA 0.246 4.416 4.170 0.000 0.000 0.291 125 I C -0.186 175.714 176.117 -0.362 0.000 1.006 125 I CA -0.727 60.416 61.300 -0.262 0.000 1.265 125 I CB 1.464 39.259 38.000 -0.342 0.000 1.387 125 I HN 0.368 nan 8.210 nan 0.000 0.475 126 V N 9.431 129.162 119.914 -0.306 0.000 2.311 126 V HA 0.264 4.384 4.120 0.000 0.000 0.275 126 V C -2.019 173.973 176.094 -0.170 0.000 1.022 126 V CA -1.657 60.502 62.300 -0.235 0.000 0.830 126 V CB 1.351 33.095 31.823 -0.132 0.000 1.012 126 V HN 0.575 nan 8.190 nan 0.000 0.452 127 P HA 0.241 nan 4.420 nan 0.000 0.267 127 P C 0.221 177.483 177.300 -0.062 0.000 1.201 127 P CA 0.415 63.439 63.100 -0.126 0.000 0.775 127 P CB 0.660 32.309 31.700 -0.086 0.000 0.854 128 G N 1.136 109.905 108.800 -0.051 0.000 2.658 128 G HA2 0.566 4.526 3.960 0.000 0.000 0.292 128 G HA3 0.566 4.526 3.960 0.000 0.000 0.292 128 G C -1.137 173.766 174.900 0.005 0.000 1.320 128 G CA -0.622 44.471 45.100 -0.012 0.000 0.933 128 G HN 0.319 nan 8.290 nan 0.000 0.476 129 I N 1.255 121.840 120.570 0.025 0.000 2.471 129 I HA 0.204 4.374 4.170 0.000 0.000 0.286 129 I C 1.019 177.169 176.117 0.055 0.000 1.079 129 I CA 0.068 61.394 61.300 0.042 0.000 1.398 129 I CB 0.800 38.832 38.000 0.054 0.000 1.403 129 I HN 0.311 nan 8.210 nan 0.000 0.530 130 T N 4.555 119.154 114.554 0.075 0.000 2.922 130 T HA 0.472 4.822 4.350 0.000 0.000 0.285 130 T C 1.221 176.015 174.700 0.157 0.000 1.005 130 T CA -0.014 62.169 62.100 0.138 0.000 1.061 130 T CB 1.381 70.336 68.868 0.145 0.000 1.007 130 T HN 0.711 nan 8.240 nan 0.000 0.502 131 A N 3.258 126.184 122.820 0.177 0.000 1.933 131 A HA 0.120 4.441 4.320 0.000 0.000 0.218 131 A C 2.310 179.918 177.584 0.040 0.000 1.175 131 A CA 1.861 53.932 52.037 0.057 0.000 0.628 131 A CB -1.253 17.736 19.000 -0.019 0.000 0.814 131 A HN 0.977 nan 8.150 nan 0.000 0.444 132 G N -1.007 107.848 108.800 0.091 0.000 2.586 132 G HA2 0.039 3.999 3.960 0.000 0.000 0.215 132 G HA3 0.039 3.999 3.960 0.000 0.000 0.215 132 G C 1.190 176.319 174.900 0.383 0.000 1.128 132 G CA 1.224 46.459 45.100 0.226 0.000 0.774 132 G HN 0.530 nan 8.290 nan 0.000 0.543 133 I N -1.369 119.369 120.570 0.281 0.000 3.746 133 I HA 0.203 4.373 4.170 0.000 0.000 0.262 133 I C 2.752 178.990 176.117 0.201 0.000 1.153 133 I CA 0.556 62.011 61.300 0.258 0.000 1.395 133 I CB -0.325 37.808 38.000 0.222 0.000 1.589 133 I HN 0.027 nan 8.210 nan 0.000 0.441 134 G N 0.995 109.901 108.800 0.177 0.000 2.404 134 G HA2 -0.113 3.847 3.960 0.000 0.000 0.215 134 G HA3 -0.113 3.847 3.960 0.000 0.000 0.215 134 G C 1.638 176.681 174.900 0.239 0.000 1.174 134 G CA 0.953 46.179 45.100 0.209 0.000 0.780 134 G HN 0.447 nan 8.290 nan 0.000 0.537 135 G N 1.245 110.117 108.800 0.121 0.000 2.553 135 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 135 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 135 G C 1.812 176.807 174.900 0.157 0.000 1.195 135 G CA 0.969 46.116 45.100 0.079 0.000 0.779 135 G HN 0.407 nan 8.290 nan 0.000 0.577 136 L N 0.747 122.050 121.223 0.135 0.000 2.079 136 L HA -0.113 4.227 4.340 0.000 0.000 0.210 136 L C 3.437 180.416 176.870 0.182 0.000 1.081 136 L CA 0.960 55.873 54.840 0.123 0.000 0.752 136 L CB -0.482 41.632 42.059 0.093 0.000 0.896 136 L HN 0.341 nan 8.230 nan 0.000 0.433 137 A N -0.673 122.300 122.820 0.256 0.000 1.940 137 A HA -0.250 4.070 4.320 0.000 0.000 0.219 137 A C 1.985 179.833 177.584 0.441 0.000 1.176 137 A CA 1.490 53.726 52.037 0.332 0.000 0.631 137 A CB -0.807 18.391 19.000 0.330 0.000 0.814 137 A HN 0.383 nan 8.150 nan 0.000 0.446 138 Y N -0.480 119.945 120.300 0.210 0.000 2.497 138 Y HA 0.058 4.608 4.550 0.000 0.000 0.292 138 Y C 2.517 178.300 175.900 -0.195 0.000 1.137 138 Y CA 0.482 58.596 58.100 0.023 0.000 1.285 138 Y CB -0.230 38.234 38.460 0.007 0.000 0.991 138 Y HN 0.338 nan 8.280 nan 0.000 0.556 139 A N -0.948 121.911 122.820 0.065 0.000 2.275 139 A HA 0.421 4.742 4.320 0.000 0.000 0.212 139 A C 1.872 179.450 177.584 -0.011 0.000 1.201 139 A CA 0.616 52.643 52.037 -0.016 0.000 0.843 139 A CB -0.808 18.206 19.000 0.025 0.000 0.873 139 A HN 0.479 nan 8.150 nan 0.000 0.492 140 G N -0.348 108.492 108.800 0.067 0.000 2.198 140 G HA2 -0.217 3.743 3.960 0.000 0.000 0.257 140 G HA3 -0.217 3.743 3.960 0.000 0.000 0.257 140 G C -0.101 174.863 174.900 0.106 0.000 1.042 140 G CA 0.448 45.633 45.100 0.143 0.000 0.791 140 G HN 0.545 nan 8.290 nan 0.000 0.502 141 I N 1.680 122.312 120.570 0.104 0.000 2.437 141 I HA 0.292 4.462 4.170 0.000 0.000 0.279 141 I C -2.070 174.101 176.117 0.091 0.000 1.028 141 I CA -2.408 58.935 61.300 0.071 0.000 1.142 141 I CB 2.142 40.165 38.000 0.039 0.000 1.266 141 I HN -0.096 nan 8.210 nan 0.000 0.461 142 P HA 0.038 nan 4.420 nan 0.000 0.276 142 P C 1.037 178.392 177.300 0.091 0.000 1.230 142 P CA -0.227 62.938 63.100 0.108 0.000 0.776 142 P CB 1.472 33.246 31.700 0.124 0.000 0.888 143 V N 0.656 120.635 119.914 0.108 0.000 2.759 143 V HA -0.007 4.113 4.120 0.000 0.000 0.256 143 V C 0.978 177.110 176.094 0.063 0.000 1.080 143 V CA 1.747 64.093 62.300 0.077 0.000 1.101 143 V CB -1.682 30.230 31.823 0.148 0.000 0.698 143 V HN 0.734 nan 8.190 nan 0.000 0.477 144 T N -1.345 113.262 114.554 0.088 0.000 2.906 144 T HA 0.671 5.021 4.350 0.000 0.000 0.295 144 T C -1.102 173.668 174.700 0.117 0.000 1.061 144 T CA -0.455 61.689 62.100 0.073 0.000 1.000 144 T CB 2.357 71.248 68.868 0.038 0.000 1.103 144 T HN 0.617 nan 8.240 nan 0.000 0.486 145 H N 0.565 119.624 119.070 -0.019 0.000 3.154 145 H HA 0.421 4.978 4.556 0.000 0.000 0.330 145 H C -0.403 174.899 175.328 -0.043 0.000 1.033 145 H CA -0.549 55.487 56.048 -0.021 0.000 1.393 145 H CB 1.376 31.139 29.762 0.002 0.000 1.951 145 H HN 0.670 nan 8.280 nan 0.000 0.466 146 R N 4.170 124.491 120.500 -0.297 0.000 4.394 146 R HA 0.172 4.512 4.340 0.000 0.000 0.257 146 R C -1.011 175.241 176.300 -0.081 0.000 1.727 146 R CA 0.189 56.158 56.100 -0.219 0.000 1.497 146 R CB -0.163 29.959 30.300 -0.296 0.000 1.406 146 R HN 0.705 nan 8.270 nan 0.000 0.745 147 E N -0.048 120.219 120.200 0.112 0.000 2.274 147 E HA 0.203 4.553 4.350 0.000 0.000 0.269 147 E C -0.517 176.229 176.600 0.243 0.000 0.891 147 E CA -0.490 56.024 56.400 0.191 0.000 0.784 147 E CB 2.394 32.191 29.700 0.163 0.000 1.225 147 E HN 0.022 nan 8.360 nan 0.000 0.412 148 V N 1.562 121.585 119.914 0.182 0.000 3.119 148 V HA 0.088 4.209 4.120 0.000 0.000 0.245 148 V C -0.666 175.505 176.094 0.127 0.000 1.598 148 V CA -0.065 62.308 62.300 0.122 0.000 1.116 148 V CB 0.788 32.659 31.823 0.080 0.000 0.981 148 V HN 0.713 nan 8.190 nan 0.000 0.430 149 N N -0.959 117.827 118.700 0.144 0.000 2.405 149 N HA 0.347 5.087 4.740 0.000 0.000 0.274 149 N C -0.647 174.957 175.510 0.156 0.000 1.170 149 N CA -0.485 52.658 53.050 0.155 0.000 0.848 149 N CB 1.383 39.919 38.487 0.082 0.000 1.629 149 N HN 0.051 nan 8.380 nan 0.000 0.481 150 H N -0.812 118.274 119.070 0.027 0.000 2.893 150 H HA 0.690 5.246 4.556 0.000 0.000 0.270 150 H C -0.401 174.944 175.328 0.028 0.000 1.095 150 H CA 0.205 56.268 56.048 0.024 0.000 1.186 150 H CB 0.816 30.588 29.762 0.018 0.000 1.562 150 H HN 0.842 nan 8.280 nan 0.000 0.536 151 A N 0.479 123.373 122.820 0.125 0.000 2.515 151 A HA 0.710 5.031 4.320 0.000 0.000 0.298 151 A C -1.361 176.251 177.584 0.046 0.000 1.059 151 A CA -0.659 51.428 52.037 0.082 0.000 0.698 151 A CB 1.454 20.497 19.000 0.072 0.000 1.289 151 A HN 0.022 nan 8.150 nan 0.000 0.404 152 V N -0.281 119.654 119.914 0.036 0.000 2.760 152 V HA 0.737 4.857 4.120 0.000 0.000 0.309 152 V C -0.281 175.780 176.094 -0.055 0.000 1.077 152 V CA -0.581 61.683 62.300 -0.061 0.000 0.910 152 V CB 1.563 33.315 31.823 -0.119 0.000 1.008 152 V HN 0.825 nan 8.190 nan 0.000 0.424 153 T N 4.559 119.034 114.554 -0.133 0.000 2.779 153 T HA 0.710 5.060 4.350 0.000 0.000 0.280 153 T C -0.777 173.835 174.700 -0.147 0.000 0.987 153 T CA 0.009 62.079 62.100 -0.050 0.000 0.966 153 T CB 0.584 69.440 68.868 -0.020 0.000 0.933 153 T HN 0.397 nan 8.240 nan 0.000 0.442 154 F N 4.966 124.997 119.950 0.135 0.000 2.420 154 F HA 0.646 5.173 4.527 0.000 0.000 0.342 154 F C 0.324 176.298 175.800 0.290 0.000 1.113 154 F CA -1.168 56.987 58.000 0.258 0.000 1.059 154 F CB 1.050 40.229 39.000 0.299 0.000 1.128 154 F HN 0.247 nan 8.300 nan 0.000 0.475 155 L N 0.305 121.788 121.223 0.433 0.000 2.409 155 L HA 0.715 5.055 4.340 0.000 0.000 0.255 155 L C -1.159 175.643 176.870 -0.113 0.000 1.027 155 L CA -0.628 54.331 54.840 0.197 0.000 0.834 155 L CB 1.826 43.883 42.059 -0.004 0.000 1.426 155 L HN 0.485 nan 8.230 nan 0.000 0.411 156 T N -0.109 114.129 114.554 -0.527 0.000 2.795 156 T HA 0.588 4.938 4.350 0.000 0.000 0.282 156 T C 0.873 175.512 174.700 -0.102 0.000 0.980 156 T CA 0.368 62.147 62.100 -0.535 0.000 1.012 156 T CB 1.139 69.410 68.868 -0.994 0.000 0.936 156 T HN 0.936 nan 8.240 nan 0.000 0.457 157 G N 2.115 110.944 108.800 0.049 0.000 2.939 157 G HA2 0.015 3.975 3.960 0.000 0.000 0.210 157 G HA3 0.015 3.975 3.960 0.000 0.000 0.210 157 G C 0.646 175.621 174.900 0.126 0.000 1.160 157 G CA -0.044 45.148 45.100 0.152 0.000 0.770 157 G HN 0.828 nan 8.290 nan 0.000 0.543 158 H N 1.666 120.746 119.070 0.016 0.000 3.089 158 H HA 0.182 4.738 4.556 0.000 0.000 0.262 158 H C -0.419 174.900 175.328 -0.016 0.000 1.160 158 H CA -0.420 55.647 56.048 0.031 0.000 1.482 158 H CB 0.267 30.041 29.762 0.020 0.000 1.511 158 H HN 0.138 nan 8.280 nan 0.000 0.483 168 I N 3.600 124.139 120.570 -0.051 0.000 2.586 168 I HA 0.254 4.424 4.170 0.000 0.000 0.288 168 I C -0.661 175.297 176.117 -0.265 0.000 1.147 168 I CA -0.746 60.404 61.300 -0.249 0.000 1.047 168 I CB 2.344 40.044 38.000 -0.499 0.000 1.244 168 I HN 0.651 nan 8.210 nan 0.000 0.429 169 N N 4.876 123.445 118.700 -0.219 0.000 2.549 169 N HA 0.084 4.825 4.740 0.000 0.000 0.267 169 N C 0.435 175.841 175.510 -0.174 0.000 1.182 169 N CA 0.025 53.003 53.050 -0.120 0.000 1.019 169 N CB 0.394 38.844 38.487 -0.062 0.000 1.380 169 N HN 0.490 nan 8.380 nan 0.000 0.505 170 W N 1.122 122.427 121.300 0.008 0.000 2.358 170 W HA -0.149 4.512 4.660 0.000 0.000 0.303 170 W C 2.378 178.901 176.519 0.007 0.000 1.208 170 W CA 0.280 57.629 57.345 0.007 0.000 1.274 170 W CB -0.154 29.308 29.460 0.003 0.000 1.138 170 W HN 0.546 nan 8.180 nan 0.000 0.515 171 Q N 0.538 120.467 119.800 0.214 0.000 2.096 171 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 171 Q C 2.335 178.381 176.000 0.076 0.000 0.982 171 Q CA 2.388 58.267 55.803 0.127 0.000 0.850 171 Q CB -1.125 27.667 28.738 0.091 0.000 0.901 171 Q HN 0.208 nan 8.270 nan 0.000 0.422 172 G N 0.226 109.051 108.800 0.041 0.000 2.418 172 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 172 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 172 G C 1.485 176.388 174.900 0.005 0.000 1.158 172 G CA 0.907 46.013 45.100 0.010 0.000 0.771 172 G HN 0.424 nan 8.290 nan 0.000 0.545 173 I N 1.273 121.835 120.570 -0.013 0.000 2.226 173 I HA -0.152 4.018 4.170 0.000 0.000 0.245 173 I C 3.261 179.407 176.117 0.048 0.000 1.100 173 I CA 0.911 62.203 61.300 -0.013 0.000 1.374 173 I CB -0.133 37.807 38.000 -0.100 0.000 1.057 173 I HN 0.250 nan 8.210 nan 0.000 0.413 174 A N 0.034 122.911 122.820 0.094 0.000 1.858 174 A HA -0.092 4.228 4.320 0.000 0.000 0.216 174 A C 1.645 179.263 177.584 0.056 0.000 1.190 174 A CA 1.285 53.378 52.037 0.094 0.000 0.617 174 A CB -0.700 18.369 19.000 0.114 0.000 0.827 174 A HN 0.394 nan 8.150 nan 0.000 0.443 175 S N -2.139 113.588 115.700 0.047 0.000 2.624 175 S HA 0.457 4.927 4.470 0.000 0.000 0.263 175 S C 1.465 176.080 174.600 0.026 0.000 1.287 175 S CA 0.167 58.386 58.200 0.031 0.000 0.990 175 S CB 0.951 64.167 63.200 0.027 0.000 0.950 175 S HN 1.634 nan 8.310 nan 0.000 0.561 176 G N 0.706 109.518 108.800 0.020 0.000 2.550 176 G HA2 -0.274 3.686 3.960 0.000 0.000 0.233 176 G HA3 -0.274 3.686 3.960 0.000 0.000 0.233 176 G C 0.292 175.205 174.900 0.022 0.000 1.170 176 G CA 0.356 45.467 45.100 0.018 0.000 0.693 176 G HN 0.790 nan 8.290 nan 0.000 0.512 177 S N 2.267 117.979 115.700 0.021 0.000 2.406 177 S HA 0.564 5.034 4.470 0.000 0.000 0.224 177 S C -1.525 173.084 174.600 0.016 0.000 1.426 177 S CA -0.470 57.739 58.200 0.016 0.000 1.179 177 S CB 2.009 65.209 63.200 0.001 0.000 1.042 177 S HN 0.261 nan 8.310 nan 0.000 0.479 178 P HA 0.024 nan 4.420 nan 0.000 0.230 178 P C -0.249 177.056 177.300 0.009 0.000 1.158 178 P CA 0.621 63.737 63.100 0.026 0.000 0.769 178 P CB 0.252 31.978 31.700 0.044 0.000 0.807 179 V N 0.686 120.593 119.914 -0.011 0.000 2.531 179 V HA 0.344 4.464 4.120 0.000 0.000 0.301 179 V C -0.183 175.855 176.094 -0.094 0.000 1.034 179 V CA -0.651 61.619 62.300 -0.049 0.000 0.865 179 V CB 2.336 34.124 31.823 -0.058 0.000 0.995 179 V HN -0.169 nan 8.190 nan 0.000 0.424 180 I N 4.758 125.273 120.570 -0.092 0.000 2.436 180 I HA 0.581 4.751 4.170 0.000 0.000 0.289 180 I C -0.785 175.249 176.117 -0.138 0.000 1.010 180 I CA -0.896 60.345 61.300 -0.098 0.000 1.098 180 I CB 2.182 40.178 38.000 -0.006 0.000 1.266 180 I HN 0.247 nan 8.210 nan 0.000 0.434 181 V N 7.097 126.891 119.914 -0.199 0.000 2.448 181 V HA 0.513 4.634 4.120 0.000 0.000 0.295 181 V C -0.152 175.972 176.094 0.051 0.000 1.025 181 V CA -0.442 61.761 62.300 -0.161 0.000 0.859 181 V CB 1.836 33.429 31.823 -0.383 0.000 0.988 181 V HN 0.636 nan 8.190 nan 0.000 0.431 182 M N 5.471 125.083 119.600 0.019 0.000 2.197 182 M HA 0.540 5.020 4.480 0.000 0.000 0.301 182 M C -1.652 174.676 176.300 0.047 0.000 0.987 182 M CA -0.489 54.872 55.300 0.103 0.000 0.921 182 M CB 1.999 34.643 32.600 0.073 0.000 1.569 182 M HN 0.475 nan 8.290 nan 0.000 0.431 183 Y N 2.464 122.782 120.300 0.030 0.000 2.334 183 Y HA 0.462 5.012 4.550 0.000 0.000 0.328 183 Y C 0.851 176.743 175.900 -0.013 0.000 1.130 183 Y CA -0.579 57.529 58.100 0.014 0.000 1.163 183 Y CB 1.275 39.724 38.460 -0.018 0.000 1.207 183 Y HN 0.756 nan 8.280 nan 0.000 0.471 184 M N 0.966 120.671 119.600 0.174 0.000 2.297 184 M HA -0.285 4.195 4.480 0.000 0.000 0.200 184 M C 0.108 176.522 176.300 0.189 0.000 0.414 184 M CA 0.951 56.351 55.300 0.165 0.000 0.449 184 M CB -1.217 31.473 32.600 0.151 0.000 1.436 184 M HN 0.746 nan 8.290 nan 0.000 0.912 185 A N -1.129 121.792 122.820 0.168 0.000 2.508 185 A HA 0.352 4.672 4.320 0.000 0.000 0.257 185 A C 1.572 179.269 177.584 0.188 0.000 1.226 185 A CA -0.289 51.857 52.037 0.183 0.000 0.947 185 A CB 0.203 19.291 19.000 0.147 0.000 1.079 185 A HN 0.564 nan 8.150 nan 0.000 0.531 186 M N -0.361 119.342 119.600 0.171 0.000 2.287 186 M HA 0.005 4.485 4.480 0.000 0.000 0.266 186 M C 1.319 177.654 176.300 0.059 0.000 1.079 186 M CA 0.986 56.378 55.300 0.152 0.000 1.146 186 M CB -0.404 32.277 32.600 0.135 0.000 1.374 186 M HN 0.154 nan 8.290 nan 0.000 0.435 187 K N -0.236 120.168 120.400 0.006 0.000 2.362 187 K HA -0.053 4.267 4.320 0.000 0.000 0.200 187 K C 0.874 177.248 176.600 -0.377 0.000 1.046 187 K CA 1.010 57.184 56.287 -0.188 0.000 0.952 187 K CB -0.250 32.097 32.500 -0.256 0.000 0.753 187 K HN 0.509 nan 8.250 nan 0.000 0.466 188 H N -0.911 118.180 119.070 0.035 0.000 2.649 188 H HA 0.134 4.690 4.556 0.000 0.000 0.258 188 H C 1.229 176.559 175.328 0.003 0.000 1.165 188 H CA -0.377 55.675 56.048 0.006 0.000 1.006 188 H CB 0.326 30.086 29.762 -0.003 0.000 1.743 188 H HN -0.035 nan 8.280 nan 0.000 0.609 189 I N 1.483 122.119 120.570 0.109 0.000 2.264 189 I HA -0.138 4.032 4.170 0.000 0.000 0.248 189 I C 2.382 178.533 176.117 0.056 0.000 1.111 189 I CA 1.458 62.828 61.300 0.117 0.000 1.382 189 I CB -0.464 37.660 38.000 0.206 0.000 1.060 189 I HN 0.290 nan 8.210 nan 0.000 0.418 190 G N -0.325 108.492 108.800 0.028 0.000 2.421 190 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 190 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 190 G C 1.734 176.611 174.900 -0.039 0.000 1.171 190 G CA 0.768 45.866 45.100 -0.004 0.000 0.775 190 G HN 0.591 nan 8.290 nan 0.000 0.543 191 A N 0.522 123.319 122.820 -0.038 0.000 1.930 191 A HA 0.126 4.446 4.320 0.000 0.000 0.217 191 A C 2.396 179.838 177.584 -0.237 0.000 1.175 191 A CA 1.136 53.111 52.037 -0.103 0.000 0.627 191 A CB -0.311 18.654 19.000 -0.058 0.000 0.815 191 A HN 0.363 nan 8.150 nan 0.000 0.443 192 I N 0.407 120.839 120.570 -0.231 0.000 2.142 192 I HA -0.262 3.908 4.170 0.000 0.000 0.240 192 I C 2.920 178.840 176.117 -0.328 0.000 1.078 192 I CA 1.941 62.983 61.300 -0.430 0.000 1.343 192 I CB -0.571 37.299 38.000 -0.217 0.000 1.046 192 I HN 0.533 nan 8.210 nan 0.000 0.405 193 T N -0.469 114.001 114.554 -0.140 0.000 2.708 193 T HA -0.155 4.195 4.350 0.000 0.000 0.266 193 T C 2.068 176.711 174.700 -0.096 0.000 1.037 193 T CA 1.021 63.074 62.100 -0.078 0.000 1.146 193 T CB -0.822 68.039 68.868 -0.011 0.000 0.865 193 T HN 0.346 nan 8.240 nan 0.000 0.435 194 A N 2.353 125.112 122.820 -0.102 0.000 1.927 194 A HA -0.241 4.079 4.320 0.000 0.000 0.220 194 A C 2.292 179.802 177.584 -0.124 0.000 1.185 194 A CA 2.289 54.270 52.037 -0.093 0.000 0.639 194 A CB -1.422 17.525 19.000 -0.088 0.000 0.820 194 A HN 0.617 nan 8.150 nan 0.000 0.451 195 N N -0.625 117.941 118.700 -0.225 0.000 2.166 195 N HA -0.059 4.681 4.740 0.000 0.000 0.186 195 N C 1.591 177.021 175.510 -0.134 0.000 1.019 195 N CA 1.340 54.228 53.050 -0.270 0.000 0.856 195 N CB -0.230 37.872 38.487 -0.641 0.000 0.993 195 N HN 0.523 nan 8.380 nan 0.000 0.426 196 L N -0.184 120.976 121.223 -0.105 0.000 2.044 196 L HA -0.058 4.282 4.340 0.000 0.000 0.205 196 L C 1.977 178.853 176.870 0.011 0.000 1.075 196 L CA 0.753 55.601 54.840 0.013 0.000 0.747 196 L CB -0.399 41.682 42.059 0.036 0.000 0.903 196 L HN 0.199 nan 8.230 nan 0.000 0.435 197 I N 0.335 120.897 120.570 -0.013 0.000 2.151 197 I HA -0.321 3.849 4.170 0.000 0.000 0.243 197 I C 2.638 178.754 176.117 -0.002 0.000 1.080 197 I CA 1.510 62.807 61.300 -0.005 0.000 1.339 197 I CB -0.407 37.586 38.000 -0.012 0.000 1.039 197 I HN 0.205 nan 8.210 nan 0.000 0.409 198 A N 0.277 123.089 122.820 -0.012 0.000 2.168 198 A HA 0.034 4.354 4.320 0.000 0.000 0.215 198 A C 2.235 179.826 177.584 0.012 0.000 1.152 198 A CA 1.316 53.350 52.037 -0.005 0.000 0.716 198 A CB -0.957 18.032 19.000 -0.018 0.000 0.794 198 A HN 0.484 nan 8.150 nan 0.000 0.465 199 G N -2.025 106.791 108.800 0.026 0.000 2.985 199 G HA2 0.368 4.328 3.960 0.000 0.000 0.209 199 G HA3 0.368 4.328 3.960 0.000 0.000 0.209 199 G C 1.013 175.938 174.900 0.041 0.000 1.165 199 G CA 0.552 45.682 45.100 0.049 0.000 0.776 199 G HN 1.527 nan 8.290 nan 0.000 0.541 200 G N -0.765 108.053 108.800 0.030 0.000 2.205 200 G HA2 -0.194 3.767 3.960 0.000 0.000 0.180 200 G HA3 -0.194 3.767 3.960 0.000 0.000 0.180 200 G C 0.485 175.399 174.900 0.024 0.000 1.004 200 G CA -0.577 44.537 45.100 0.024 0.000 0.670 200 G HN 0.332 nan 8.290 nan 0.000 0.496 201 R N 1.335 121.853 120.500 0.028 0.000 2.590 201 R HA 0.447 4.787 4.340 0.000 0.000 0.274 201 R C 0.786 177.097 176.300 0.018 0.000 1.061 201 R CA 0.367 56.483 56.100 0.026 0.000 1.081 201 R CB 1.071 31.392 30.300 0.034 0.000 0.984 201 R HN 0.435 nan 8.270 nan 0.000 0.448 202 S N 3.350 119.060 115.700 0.016 0.000 2.531 202 S HA 0.138 4.608 4.470 0.000 0.000 0.279 202 S C -1.388 173.219 174.600 0.012 0.000 1.305 202 S CA -1.302 56.906 58.200 0.013 0.000 1.058 202 S CB 0.786 63.993 63.200 0.012 0.000 0.899 202 S HN 0.291 nan 8.310 nan 0.000 0.493 203 P HA -0.108 nan 4.420 nan 0.000 0.217 203 P C 0.347 177.654 177.300 0.012 0.000 1.148 203 P CA 1.254 64.360 63.100 0.009 0.000 0.834 203 P CB 0.043 31.747 31.700 0.006 0.000 0.783 204 D N -1.163 119.245 120.400 0.012 0.000 2.339 204 D HA -0.003 4.637 4.640 0.000 0.000 0.217 204 D C 0.621 176.930 176.300 0.014 0.000 1.050 204 D CA 0.121 54.129 54.000 0.013 0.000 0.856 204 D CB -0.222 40.585 40.800 0.011 0.000 0.922 204 D HN 0.338 nan 8.370 nan 0.000 0.518 205 E N 2.049 122.258 120.200 0.014 0.000 2.452 205 E HA 0.025 4.375 4.350 0.000 0.000 0.261 205 E C -2.373 174.235 176.600 0.013 0.000 0.987 205 E CA -1.473 54.935 56.400 0.013 0.000 0.926 205 E CB 0.787 30.495 29.700 0.013 0.000 0.934 205 E HN -0.127 nan 8.360 nan 0.000 0.452 206 P HA -0.032 nan 4.420 nan 0.000 0.268 206 P C -1.154 176.147 177.300 0.001 0.000 1.205 206 P CA -0.037 63.068 63.100 0.010 0.000 0.771 206 P CB 0.902 32.604 31.700 0.004 0.000 0.858 207 V N 0.871 120.790 119.914 0.009 0.000 2.925 207 V HA 0.904 5.024 4.120 0.000 0.000 0.311 207 V C -1.453 174.629 176.094 -0.020 0.000 1.104 207 V CA -1.133 61.147 62.300 -0.034 0.000 0.954 207 V CB 2.021 33.801 31.823 -0.072 0.000 1.022 207 V HN 0.620 nan 8.190 nan 0.000 0.427 208 A N 4.694 127.448 122.820 -0.109 0.000 2.355 208 A HA 0.912 5.232 4.320 0.000 0.000 0.317 208 A C -1.230 176.224 177.584 -0.216 0.000 1.094 208 A CA -0.516 51.489 52.037 -0.053 0.000 0.764 208 A CB 1.188 20.177 19.000 -0.018 0.000 1.230 208 A HN 0.916 nan 8.150 nan 0.000 0.448 209 F N 1.660 121.606 119.950 -0.006 0.000 2.411 209 F HA 0.495 5.022 4.527 0.000 0.000 0.352 209 F C 0.045 175.838 175.800 -0.011 0.000 1.123 209 F CA -0.463 57.532 58.000 -0.009 0.000 1.044 209 F CB 2.206 41.202 39.000 -0.007 0.000 1.135 209 F HN 0.229 nan 8.300 nan 0.000 0.461 210 V N 3.647 123.623 119.914 0.104 0.000 2.304 210 V HA 0.229 4.350 4.120 0.000 0.000 0.278 210 V C -0.428 175.703 176.094 0.061 0.000 1.018 210 V CA -0.838 61.501 62.300 0.064 0.000 0.814 210 V CB 0.787 32.623 31.823 0.022 0.000 1.021 210 V HN 0.842 nan 8.190 nan 0.000 0.440 211 C N 3.908 123.250 119.300 0.070 0.000 2.452 211 C HA 0.324 4.784 4.460 0.000 0.000 0.379 211 C C 1.278 176.284 174.990 0.027 0.000 1.275 211 C CA -0.622 58.427 59.018 0.053 0.000 2.056 211 C CB -0.354 27.416 27.740 0.051 0.000 2.506 211 C HN 1.050 nan 8.230 nan 0.000 0.560 212 N N 0.854 119.566 118.700 0.020 0.000 2.705 212 N HA -0.154 4.586 4.740 0.000 0.000 0.255 212 N C 0.015 175.520 175.510 -0.009 0.000 1.008 212 N CA 0.577 53.632 53.050 0.008 0.000 0.742 212 N CB -0.659 37.835 38.487 0.011 0.000 0.906 212 N HN 1.001 nan 8.380 nan 0.000 0.541 213 A N 0.675 123.486 122.820 -0.015 0.000 2.587 213 A HA 0.406 4.726 4.320 0.000 0.000 0.233 213 A C 1.577 179.091 177.584 -0.116 0.000 1.049 213 A CA 0.594 52.609 52.037 -0.036 0.000 0.754 213 A CB -0.207 18.775 19.000 -0.029 0.000 0.977 213 A HN 1.676 nan 8.150 nan 0.000 0.509 214 A N 1.180 123.890 122.820 -0.183 0.000 2.822 214 A HA 0.021 4.341 4.320 0.000 0.000 0.287 214 A C 0.786 178.267 177.584 -0.172 0.000 1.479 214 A CA 1.801 53.571 52.037 -0.446 0.000 0.779 214 A CB -2.431 16.015 19.000 -0.924 0.000 1.022 214 A HN 2.884 nan 8.150 nan 0.000 0.532 215 T N -5.412 109.110 114.554 -0.053 0.000 2.883 215 T HA 0.734 5.084 4.350 0.000 0.000 0.296 215 T C -1.940 172.767 174.700 0.013 0.000 1.117 215 T CA -1.076 61.018 62.100 -0.011 0.000 1.006 215 T CB 2.018 70.880 68.868 -0.011 0.000 1.191 215 T HN -0.111 nan 8.240 nan 0.000 0.508 216 P HA -0.059 nan 4.420 nan 0.000 0.220 216 P C 1.350 178.654 177.300 0.007 0.000 1.148 216 P CA 0.761 63.871 63.100 0.016 0.000 0.803 216 P CB 0.083 31.794 31.700 0.018 0.000 0.782 217 Q N -0.225 119.579 119.800 0.006 0.000 2.365 217 Q HA -0.014 4.326 4.340 0.000 0.000 0.203 217 Q C 0.634 176.636 176.000 0.002 0.000 0.929 217 Q CA 0.106 55.911 55.803 0.004 0.000 0.948 217 Q CB -0.636 28.105 28.738 0.006 0.000 1.043 217 Q HN 0.383 nan 8.270 nan 0.000 0.505 218 Q N 1.074 120.875 119.800 0.001 0.000 2.310 218 Q HA 0.211 4.552 4.340 0.000 0.000 0.315 218 Q C -1.090 174.909 176.000 -0.000 0.000 1.081 218 Q CA 0.566 56.370 55.803 0.001 0.000 0.981 218 Q CB 0.403 29.142 28.738 0.001 0.000 1.184 218 Q HN 0.393 nan 8.270 nan 0.000 0.389 219 A N 3.807 126.632 122.820 0.009 0.000 2.422 219 A HA 0.664 4.985 4.320 0.000 0.000 0.302 219 A C -1.494 176.107 177.584 0.028 0.000 1.041 219 A CA -0.653 51.390 52.037 0.010 0.000 0.708 219 A CB 1.870 20.875 19.000 0.008 0.000 1.257 219 A HN 0.503 nan 8.150 nan 0.000 0.414 220 V N 2.692 122.621 119.914 0.025 0.000 2.588 220 V HA 0.541 4.661 4.120 0.000 0.000 0.304 220 V C -0.618 175.510 176.094 0.057 0.000 1.042 220 V CA -0.528 61.801 62.300 0.048 0.000 0.877 220 V CB 1.779 33.618 31.823 0.026 0.000 0.996 220 V HN 0.818 nan 8.190 nan 0.000 0.425 221 L N 3.902 125.191 121.223 0.110 0.000 2.343 221 L HA 0.580 4.920 4.340 0.000 0.000 0.278 221 L C -0.266 176.696 176.870 0.154 0.000 0.996 221 L CA -0.311 54.594 54.840 0.108 0.000 0.831 221 L CB 1.791 43.895 42.059 0.076 0.000 1.232 221 L HN 0.760 nan 8.230 nan 0.000 0.413 222 E N 3.605 123.859 120.200 0.090 0.000 2.089 222 E HA 0.304 4.654 4.350 0.000 0.000 0.284 222 E C -0.628 176.022 176.600 0.083 0.000 1.023 222 E CA -0.149 56.299 56.400 0.080 0.000 0.819 222 E CB 1.646 31.372 29.700 0.042 0.000 1.076 222 E HN 0.551 nan 8.360 nan 0.000 0.396 223 T N 1.039 115.663 114.554 0.117 0.000 2.555 223 T HA 0.450 4.800 4.350 0.000 0.000 0.234 223 T C -0.369 174.380 174.700 0.083 0.000 0.837 223 T CA -0.386 61.777 62.100 0.105 0.000 1.163 223 T CB 1.814 70.776 68.868 0.155 0.000 1.556 223 T HN 0.304 nan 8.240 nan 0.000 0.520 224 T N 0.135 114.741 114.554 0.086 0.000 2.853 224 T HA 0.469 4.820 4.350 0.000 0.000 0.311 224 T C 0.883 175.621 174.700 0.063 0.000 1.307 224 T CA -0.614 61.519 62.100 0.056 0.000 1.019 224 T CB 1.291 70.182 68.868 0.038 0.000 1.264 224 T HN 0.387 nan 8.240 nan 0.000 0.497 225 L N 1.546 122.793 121.223 0.041 0.000 2.042 225 L HA -0.089 4.252 4.340 0.000 0.000 0.210 225 L C 2.700 179.592 176.870 0.036 0.000 1.076 225 L CA 1.990 56.852 54.840 0.036 0.000 0.749 225 L CB -0.396 41.674 42.059 0.019 0.000 0.893 225 L HN 0.803 nan 8.230 nan 0.000 0.432 226 A N -0.451 122.385 122.820 0.027 0.000 1.935 226 A HA -0.083 4.237 4.320 0.000 0.000 0.214 226 A C 2.287 179.884 177.584 0.021 0.000 1.178 226 A CA 0.753 52.800 52.037 0.018 0.000 0.640 226 A CB -0.241 18.765 19.000 0.010 0.000 0.825 226 A HN 0.304 nan 8.150 nan 0.000 0.447 227 R N -0.349 120.169 120.500 0.030 0.000 2.240 227 R HA 0.157 4.497 4.340 0.000 0.000 0.203 227 R C 2.320 178.638 176.300 0.030 0.000 1.011 227 R CA 0.645 56.758 56.100 0.023 0.000 1.007 227 R CB -0.353 29.959 30.300 0.020 0.000 0.911 227 R HN 0.477 nan 8.270 nan 0.000 0.468 228 A N 1.968 124.834 122.820 0.077 0.000 1.870 228 A HA -0.301 4.019 4.320 0.000 0.000 0.219 228 A C 2.077 179.674 177.584 0.021 0.000 1.224 228 A CA 1.800 53.922 52.037 0.141 0.000 0.650 228 A CB -0.599 18.572 19.000 0.285 0.000 0.836 228 A HN 0.268 nan 8.150 nan 0.000 0.454 229 E N -0.295 119.922 120.200 0.028 0.000 2.070 229 E HA -0.216 4.134 4.350 0.000 0.000 0.197 229 E C 2.300 178.864 176.600 -0.060 0.000 1.004 229 E CA 1.538 57.926 56.400 -0.019 0.000 0.805 229 E CB -0.363 29.334 29.700 -0.004 0.000 0.744 229 E HN 0.533 nan 8.360 nan 0.000 0.451 230 A N 1.060 123.853 122.820 -0.043 0.000 1.898 230 A HA -0.175 4.146 4.320 0.000 0.000 0.216 230 A C 1.868 179.408 177.584 -0.074 0.000 1.181 230 A CA 1.743 53.750 52.037 -0.050 0.000 0.620 230 A CB -0.354 18.627 19.000 -0.031 0.000 0.819 230 A HN 0.163 nan 8.150 nan 0.000 0.442 231 D N -0.340 120.010 120.400 -0.084 0.000 2.117 231 D HA -0.082 4.558 4.640 0.000 0.000 0.198 231 D C 2.055 178.246 176.300 -0.183 0.000 0.982 231 D CA 1.245 55.181 54.000 -0.107 0.000 0.828 231 D CB -0.474 40.279 40.800 -0.078 0.000 0.967 231 D HN 0.159 nan 8.370 nan 0.000 0.464 232 V N 1.282 121.017 119.914 -0.298 0.000 2.332 232 V HA -0.274 3.846 4.120 0.000 0.000 0.248 232 V C 2.436 178.397 176.094 -0.221 0.000 1.055 232 V CA 1.987 64.047 62.300 -0.400 0.000 1.038 232 V CB -0.743 30.727 31.823 -0.587 0.000 0.651 232 V HN 0.214 nan 8.190 nan 0.000 0.450 233 A N -0.460 122.268 122.820 -0.154 0.000 1.969 233 A HA 0.023 4.343 4.320 0.000 0.000 0.218 233 A C 2.312 179.845 177.584 -0.085 0.000 1.169 233 A CA 1.696 53.672 52.037 -0.103 0.000 0.635 233 A CB -0.561 18.392 19.000 -0.078 0.000 0.810 233 A HN 0.577 nan 8.150 nan 0.000 0.445 234 A N -0.630 122.139 122.820 -0.085 0.000 2.119 234 A HA 0.386 4.707 4.320 0.000 0.000 0.216 234 A C 2.177 179.720 177.584 -0.069 0.000 1.152 234 A CA 1.375 53.373 52.037 -0.066 0.000 0.708 234 A CB -0.507 18.459 19.000 -0.056 0.000 0.805 234 A HN 0.908 nan 8.150 nan 0.000 0.460 235 A N -1.753 121.011 122.820 -0.094 0.000 2.178 235 A HA 0.405 4.725 4.320 0.000 0.000 0.211 235 A C 1.937 179.477 177.584 -0.074 0.000 1.157 235 A CA 1.221 53.206 52.037 -0.087 0.000 0.780 235 A CB -0.753 18.176 19.000 -0.118 0.000 0.828 235 A HN 1.721 nan 8.150 nan 0.000 0.476 236 G N -1.481 107.273 108.800 -0.077 0.000 2.189 236 G HA2 -0.227 3.733 3.960 0.000 0.000 0.267 236 G HA3 -0.227 3.733 3.960 0.000 0.000 0.267 236 G C 0.090 174.952 174.900 -0.062 0.000 0.975 236 G CA 0.414 45.477 45.100 -0.060 0.000 0.644 236 G HN 0.402 nan 8.290 nan 0.000 0.537 237 L N 0.941 122.111 121.223 -0.088 0.000 2.506 237 L HA 0.408 4.748 4.340 0.000 0.000 0.281 237 L C 0.713 177.551 176.870 -0.053 0.000 1.228 237 L CA 0.616 55.410 54.840 -0.077 0.000 0.850 237 L CB 0.534 42.517 42.059 -0.127 0.000 1.110 237 L HN 0.295 nan 8.230 nan 0.000 0.496 238 E N 3.184 123.375 120.200 -0.015 0.000 2.343 238 E HA 0.438 4.788 4.350 0.000 0.000 0.270 238 E C -2.405 174.215 176.600 0.034 0.000 0.895 238 E CA -1.937 54.467 56.400 0.006 0.000 0.767 238 E CB 1.368 31.071 29.700 0.006 0.000 1.248 238 E HN 0.298 nan 8.360 nan 0.000 0.440 239 P HA 0.046 nan 4.420 nan 0.000 0.267 239 P C -2.355 174.974 177.300 0.049 0.000 1.201 239 P CA -0.612 62.523 63.100 0.059 0.000 0.775 239 P CB -0.344 31.393 31.700 0.063 0.000 0.854 240 P HA 0.422 nan 4.420 nan 0.000 0.285 240 P C -1.383 175.948 177.300 0.053 0.000 1.259 240 P CA -0.272 62.862 63.100 0.057 0.000 0.794 240 P CB 1.139 32.872 31.700 0.054 0.000 0.940 241 A N 3.596 126.453 122.820 0.061 0.000 2.469 241 A HA 0.744 5.064 4.320 0.000 0.000 0.299 241 A C -0.908 176.673 177.584 -0.004 0.000 1.098 241 A CA -0.758 51.318 52.037 0.064 0.000 0.737 241 A CB 1.330 20.425 19.000 0.159 0.000 1.312 241 A HN 0.437 nan 8.150 nan 0.000 0.414 242 I N 1.955 122.494 120.570 -0.052 0.000 2.378 242 I HA 0.340 4.510 4.170 0.000 0.000 0.291 242 I C -0.607 175.406 176.117 -0.175 0.000 0.992 242 I CA -0.470 60.737 61.300 -0.154 0.000 1.154 242 I CB 1.565 39.437 38.000 -0.213 0.000 1.315 242 I HN 0.336 nan 8.210 nan 0.000 0.448 243 V N 7.167 126.935 119.914 -0.244 0.000 2.407 243 V HA 0.372 4.492 4.120 0.000 0.000 0.278 243 V C 0.050 175.976 176.094 -0.279 0.000 1.037 243 V CA -0.681 61.355 62.300 -0.440 0.000 0.900 243 V CB 2.148 33.661 31.823 -0.516 0.000 0.983 243 V HN 0.501 nan 8.190 nan 0.000 0.459 244 V N 6.442 126.198 119.914 -0.263 0.000 2.555 244 V HA 0.671 4.791 4.120 0.000 0.000 0.302 244 V C -0.533 175.475 176.094 -0.143 0.000 1.038 244 V CA -0.260 61.941 62.300 -0.165 0.000 0.887 244 V CB 2.225 33.978 31.823 -0.116 0.000 0.991 244 V HN 0.651 nan 8.190 nan 0.000 0.434 245 V N 6.266 126.121 119.914 -0.098 0.000 2.495 245 V HA 1.032 5.153 4.120 0.000 0.000 0.298 245 V C 0.477 176.547 176.094 -0.039 0.000 1.031 245 V CA 0.494 62.758 62.300 -0.060 0.000 0.871 245 V CB 0.889 32.696 31.823 -0.027 0.000 0.988 245 V HN 1.501 nan 8.190 nan 0.000 0.432 246 G N 3.496 112.282 108.800 -0.025 0.000 2.340 246 G HA2 0.062 4.022 3.960 0.000 0.000 0.527 246 G HA3 0.062 4.022 3.960 0.000 0.000 0.527 246 G C -0.101 174.794 174.900 -0.010 0.000 1.381 246 G CA -0.564 44.529 45.100 -0.012 0.000 1.001 246 G HN 0.439 nan 8.290 nan 0.000 0.626 247 E N -0.298 119.901 120.200 -0.001 0.000 2.331 247 E HA -0.141 4.209 4.350 0.000 0.000 0.199 247 E C 2.814 179.403 176.600 -0.018 0.000 1.008 247 E CA 1.518 57.915 56.400 -0.005 0.000 0.843 247 E CB -0.334 29.368 29.700 0.004 0.000 0.761 247 E HN 1.089 nan 8.360 nan 0.000 0.507 248 V N -1.865 118.040 119.914 -0.015 0.000 2.867 248 V HA -0.152 3.968 4.120 0.000 0.000 0.260 248 V C 2.192 178.272 176.094 -0.024 0.000 1.099 248 V CA 0.952 63.238 62.300 -0.024 0.000 1.122 248 V CB -0.886 30.936 31.823 -0.001 0.000 0.708 248 V HN -0.007 nan 8.190 nan 0.000 0.490 249 V N 0.473 120.376 119.914 -0.019 0.000 2.427 249 V HA -0.164 3.957 4.120 0.000 0.000 0.248 249 V C 2.888 178.974 176.094 -0.013 0.000 1.051 249 V CA 2.179 64.471 62.300 -0.014 0.000 1.048 249 V CB -0.892 30.924 31.823 -0.013 0.000 0.666 249 V HN 0.480 nan 8.190 nan 0.000 0.456 250 R N -0.151 120.338 120.500 -0.018 0.000 2.170 250 R HA -0.154 4.186 4.340 0.000 0.000 0.242 250 R C 2.132 178.415 176.300 -0.028 0.000 1.145 250 R CA 1.305 57.393 56.100 -0.020 0.000 0.984 250 R CB -0.438 29.848 30.300 -0.023 0.000 0.869 250 R HN 0.463 nan 8.270 nan 0.000 0.455 251 L N -0.109 121.089 121.223 -0.042 0.000 2.291 251 L HA -0.103 4.238 4.340 0.000 0.000 0.214 251 L C 2.649 179.514 176.870 -0.009 0.000 1.120 251 L CA 0.685 55.497 54.840 -0.046 0.000 0.799 251 L CB -0.466 41.545 42.059 -0.080 0.000 0.925 251 L HN 0.190 nan 8.230 nan 0.000 0.446 252 R N 0.892 121.392 120.500 0.000 0.000 2.112 252 R HA -0.252 4.089 4.340 0.000 0.000 0.242 252 R C 2.312 178.618 176.300 0.009 0.000 1.137 252 R CA 1.910 58.017 56.100 0.011 0.000 0.944 252 R CB -0.339 29.965 30.300 0.006 0.000 0.857 252 R HN 0.373 nan 8.270 nan 0.000 0.435 253 A N 0.130 122.953 122.820 0.004 0.000 1.986 253 A HA -0.181 4.139 4.320 0.000 0.000 0.220 253 A C 2.185 179.776 177.584 0.011 0.000 1.171 253 A CA 2.070 54.109 52.037 0.004 0.000 0.640 253 A CB -0.469 18.532 19.000 0.002 0.000 0.811 253 A HN 0.559 nan 8.150 nan 0.000 0.451 254 A N -1.385 121.442 122.820 0.013 0.000 1.997 254 A HA 0.411 4.731 4.320 0.000 0.000 0.212 254 A C 1.641 179.252 177.584 0.045 0.000 1.178 254 A CA 0.749 52.799 52.037 0.021 0.000 0.698 254 A CB -0.047 18.958 19.000 0.008 0.000 0.842 254 A HN 0.404 nan 8.150 nan 0.000 0.458 255 L N -0.007 121.252 121.223 0.060 0.000 2.857 255 L HA 0.164 4.504 4.340 0.000 0.000 0.249 255 L C -0.098 176.876 176.870 0.173 0.000 1.172 255 L CA -0.194 54.718 54.840 0.120 0.000 0.980 255 L CB 0.159 42.290 42.059 0.120 0.000 1.299 255 L HN 0.165 nan 8.230 nan 0.000 0.535 256 D N 1.533 121.978 120.400 0.075 0.000 2.441 256 D HA -0.084 4.556 4.640 0.000 0.000 0.243 256 D C 1.160 177.460 176.300 -0.000 0.000 1.257 256 D CA -0.153 53.837 54.000 -0.017 0.000 1.027 256 D CB 0.285 41.059 40.800 -0.043 0.000 1.084 256 D HN 0.319 nan 8.370 nan 0.000 0.514 257 W N 3.668 124.947 121.300 -0.035 0.000 2.640 257 W HA 0.026 4.686 4.660 0.000 0.000 0.268 257 W C 0.935 177.423 176.519 -0.052 0.000 1.263 257 W CA -0.228 57.089 57.345 -0.047 0.000 1.344 257 W CB -0.516 28.904 29.460 -0.067 0.000 1.093 257 W HN 0.176 nan 8.180 nan 0.000 0.603 258 I N 2.185 122.209 120.570 -0.910 0.000 2.353 258 I HA -0.099 4.071 4.170 0.000 0.000 0.248 258 I C 2.787 178.733 176.117 -0.286 0.000 1.119 258 I CA 1.740 62.608 61.300 -0.719 0.000 1.417 258 I CB -1.699 35.784 38.000 -0.862 0.000 1.078 258 I HN 0.029 nan 8.210 nan 0.000 0.421 259 G N 0.971 109.636 108.800 -0.225 0.000 2.545 259 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 259 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 259 G C 0.962 175.830 174.900 -0.052 0.000 1.218 259 G CA 0.715 45.751 45.100 -0.107 0.000 0.787 259 G HN 0.491 nan 8.290 nan 0.000 0.571 260 A N 0.380 123.190 122.820 -0.017 0.000 2.774 260 A HA 0.590 4.910 4.320 0.000 0.000 0.326 260 A C -0.156 177.459 177.584 0.052 0.000 1.478 260 A CA -0.598 51.451 52.037 0.020 0.000 1.099 260 A CB -0.297 18.725 19.000 0.038 0.000 1.148 260 A HN 0.430 nan 8.150 nan 0.000 0.519 261 L N 0.985 122.230 121.223 0.037 0.000 2.422 261 L HA 0.552 4.892 4.340 0.000 0.000 0.256 261 L C -0.169 176.705 176.870 0.006 0.000 1.202 261 L CA 0.017 54.874 54.840 0.028 0.000 1.119 261 L CB -0.709 41.376 42.059 0.044 0.000 1.383 261 L HN 0.428 nan 8.230 nan 0.000 0.411 262 D N 1.256 121.658 120.400 0.002 0.000 4.512 262 D HA 0.233 4.873 4.640 0.000 0.000 0.329 262 D C 0.544 176.845 176.300 0.001 0.000 1.683 262 D CA 0.116 54.115 54.000 -0.002 0.000 0.980 262 D CB 0.800 41.593 40.800 -0.012 0.000 1.476 262 D HN 0.143 nan 8.370 nan 0.000 0.668 263 G N 0.624 109.422 108.800 -0.002 0.000 3.591 263 G HA2 0.156 4.116 3.960 0.000 0.000 0.282 263 G HA3 0.156 4.116 3.960 0.000 0.000 0.282 263 G C 0.283 175.183 174.900 0.000 0.000 1.238 263 G CA 0.030 45.130 45.100 0.000 0.000 0.993 263 G HN -0.061 nan 8.290 nan 0.000 0.542 264 R N 0.804 121.304 120.500 0.000 0.000 2.310 264 R HA 0.519 4.859 4.340 0.000 0.000 0.324 264 R C -0.229 176.076 176.300 0.009 0.000 0.955 264 R CA -0.306 55.795 56.100 0.001 0.000 0.830 264 R CB 0.868 31.164 30.300 -0.007 0.000 1.154 264 R HN 0.205 nan 8.270 nan 0.000 0.458 265 K N 3.957 124.362 120.400 0.009 0.000 2.234 265 K HA 0.283 4.603 4.320 0.000 0.000 0.282 265 K C -0.391 176.217 176.600 0.014 0.000 1.039 265 K CA -0.486 55.808 56.287 0.013 0.000 0.928 265 K CB 0.580 33.087 32.500 0.010 0.000 1.039 265 K HN 0.256 nan 8.250 nan 0.000 0.470 266 L N 1.608 122.843 121.223 0.020 0.000 2.292 266 L HA 0.592 4.932 4.340 0.000 0.000 0.284 266 L C 0.675 177.555 176.870 0.017 0.000 1.065 266 L CA -1.169 53.685 54.840 0.022 0.000 0.806 266 L CB 1.242 43.322 42.059 0.034 0.000 1.175 266 L HN 0.802 nan 8.230 nan 0.000 0.431 267 A N 3.136 125.965 122.820 0.014 0.000 2.273 267 A HA 0.807 5.127 4.320 0.000 0.000 0.320 267 A C 0.360 177.950 177.584 0.009 0.000 1.358 267 A CA -0.321 51.722 52.037 0.010 0.000 0.910 267 A CB 0.396 19.401 19.000 0.007 0.000 1.159 267 A HN 0.823 nan 8.150 nan 0.000 0.526 268 A N 0.000 122.826 122.820 0.011 0.000 2.254 268 A HA 0.000 4.320 4.320 0.000 0.000 0.244 268 A CA 0.000 52.043 52.037 0.011 0.000 0.836 268 A CB 0.000 19.008 19.000 0.014 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486