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 2ejf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGALN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK AIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILXXXXF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV S 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 L N 2.000 123.226 121.223 0.006 0.000 2.240 2 L HA 0.302 4.637 4.340 -0.008 0.000 0.211 2 L C 1.497 178.398 176.870 0.051 0.000 1.106 2 L CA 1.462 56.323 54.840 0.034 0.000 0.793 2 L CB -0.457 41.647 42.059 0.076 0.000 0.927 2 L HN 0.826 nan 8.230 nan 0.000 0.446 3 G N 1.037 109.860 108.800 0.039 0.000 2.198 3 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.257 3 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.257 3 G C 0.125 175.049 174.900 0.040 0.000 1.042 3 G CA -0.156 44.964 45.100 0.034 0.000 0.791 3 G HN 0.217 nan 8.290 nan 0.000 0.502 4 L N -0.875 120.379 121.223 0.052 0.000 2.380 4 L HA 0.441 4.776 4.340 -0.008 0.000 0.273 4 L C 1.017 177.904 176.870 0.029 0.000 1.138 4 L CA -0.125 54.741 54.840 0.044 0.000 0.832 4 L CB 1.086 43.181 42.059 0.058 0.000 1.124 4 L HN 0.043 nan 8.230 nan 0.000 0.454 5 K N 0.699 121.110 120.400 0.019 0.000 2.726 5 K HA 0.136 4.451 4.320 -0.008 0.000 0.209 5 K C 0.072 176.681 176.600 0.015 0.000 1.082 5 K CA -0.224 56.073 56.287 0.017 0.000 1.081 5 K CB 0.511 33.019 32.500 0.014 0.000 0.830 5 K HN 0.641 nan 8.250 nan 0.000 0.470 6 T N -2.995 111.567 114.554 0.014 0.000 2.860 6 T HA 0.161 4.506 4.350 -0.008 0.000 0.299 6 T C 1.141 175.856 174.700 0.025 0.000 1.045 6 T CA -0.475 61.634 62.100 0.015 0.000 1.071 6 T CB 1.567 70.437 68.868 0.004 0.000 0.985 6 T HN -0.038 nan 8.240 nan 0.000 0.537 7 S N 0.350 116.070 115.700 0.034 0.000 2.404 7 S HA 0.213 4.678 4.470 -0.008 0.000 0.223 7 S C 1.612 176.242 174.600 0.051 0.000 1.040 7 S CA 0.137 58.361 58.200 0.040 0.000 0.957 7 S CB -0.266 62.959 63.200 0.042 0.000 0.826 7 S HN 0.706 nan 8.310 nan 0.000 0.491 8 I N -0.099 120.513 120.570 0.069 0.000 3.570 8 I HA 0.285 4.450 4.170 -0.008 0.000 0.270 8 I C -0.198 175.944 176.117 0.042 0.000 1.162 8 I CA 0.207 61.556 61.300 0.082 0.000 1.413 8 I CB 0.339 38.441 38.000 0.170 0.000 1.437 8 I HN 0.038 nan 8.210 nan 0.000 0.457 9 I N 2.227 122.812 120.570 0.026 0.000 2.337 9 I HA 0.260 4.425 4.170 -0.008 0.000 0.291 9 I C 0.848 176.954 176.117 -0.018 0.000 1.046 9 I CA 0.390 61.672 61.300 -0.030 0.000 1.324 9 I CB 0.770 38.726 38.000 -0.073 0.000 1.409 9 I HN 0.489 nan 8.210 nan 0.000 0.494 10 G N 5.079 113.880 108.800 0.002 0.000 2.168 10 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.197 10 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.197 10 G C 1.017 175.946 174.900 0.049 0.000 0.997 10 G CA -0.352 44.766 45.100 0.031 0.000 0.658 10 G HN 0.624 nan 8.290 nan 0.000 0.513 11 R N -0.479 120.043 120.500 0.037 0.000 2.115 11 R HA 0.094 4.429 4.340 -0.008 0.000 0.230 11 R C 1.406 177.734 176.300 0.046 0.000 1.111 11 R CA 1.180 57.303 56.100 0.038 0.000 0.976 11 R CB 0.128 30.447 30.300 0.031 0.000 0.870 11 R HN 0.376 nan 8.270 nan 0.000 0.445 12 R N 0.194 120.726 120.500 0.054 0.000 2.628 12 R HA 0.371 4.706 4.340 -0.008 0.000 0.288 12 R C -1.763 174.592 176.300 0.092 0.000 0.980 12 R CA -0.463 55.675 56.100 0.064 0.000 0.891 12 R CB 2.126 32.458 30.300 0.054 0.000 1.188 12 R HN -0.150 nan 8.270 nan 0.000 0.450 13 V N 6.035 126.008 119.914 0.099 0.000 2.531 13 V HA 0.450 4.565 4.120 -0.008 0.000 0.301 13 V C -0.336 175.815 176.094 0.095 0.000 1.034 13 V CA -0.660 61.719 62.300 0.131 0.000 0.865 13 V CB 1.896 33.818 31.823 0.165 0.000 0.995 13 V HN 0.661 nan 8.190 nan 0.000 0.424 14 I N 5.436 126.077 120.570 0.118 0.000 2.330 14 I HA 0.384 4.549 4.170 -0.008 0.000 0.289 14 I C -0.853 175.293 176.117 0.048 0.000 1.001 14 I CA -0.654 60.674 61.300 0.047 0.000 1.193 14 I CB 1.067 39.126 38.000 0.098 0.000 1.345 14 I HN 0.670 nan 8.210 nan 0.000 0.461 15 Y N 7.739 127.927 120.300 -0.187 0.000 2.342 15 Y HA 0.616 5.164 4.550 -0.003 0.000 0.334 15 Y C -1.577 174.141 175.900 -0.303 0.000 1.067 15 Y CA -0.729 57.283 58.100 -0.147 0.000 1.128 15 Y CB 1.026 39.389 38.460 -0.162 0.000 1.200 15 Y HN 0.313 nan 8.280 nan 0.000 0.464 16 F N 4.322 123.686 119.950 -0.977 0.000 2.540 16 F HA 0.344 4.871 4.527 -0.001 0.000 0.317 16 F C 1.010 176.181 175.800 -1.048 0.000 1.104 16 F CA -0.629 56.854 58.000 -0.863 0.000 0.913 16 F CB 2.356 41.067 39.000 -0.482 0.000 1.170 16 F HN 0.601 nan 8.300 nan 0.000 0.450 17 Q N 0.824 120.290 119.800 -0.557 0.000 2.084 17 Q HA -0.103 4.232 4.340 -0.008 0.000 0.202 17 Q C 0.102 176.052 176.000 -0.084 0.000 0.978 17 Q CA 1.371 57.032 55.803 -0.237 0.000 0.844 17 Q CB 0.368 29.072 28.738 -0.058 0.000 0.898 17 Q HN 0.665 nan 8.270 nan 0.000 0.426 18 E N -0.519 119.652 120.200 -0.049 0.000 2.343 18 E HA 0.580 4.925 4.350 -0.008 0.000 0.278 18 E C -1.855 174.703 176.600 -0.069 0.000 0.910 18 E CA -0.377 56.005 56.400 -0.031 0.000 0.757 18 E CB 1.794 31.484 29.700 -0.016 0.000 1.218 18 E HN 0.075 nan 8.360 nan 0.000 0.435 19 I N 1.842 122.328 120.570 -0.140 0.000 3.102 19 I HA 0.262 4.427 4.170 -0.008 0.000 0.310 19 I C 1.073 177.086 176.117 -0.172 0.000 1.246 19 I CA -0.340 60.797 61.300 -0.272 0.000 0.979 19 I CB 2.265 39.919 38.000 -0.576 0.000 1.267 19 I HN 0.854 nan 8.210 nan 0.000 0.451 20 T N 0.378 114.841 114.554 -0.152 0.000 2.732 20 T HA 0.052 4.397 4.350 -0.008 0.000 0.261 20 T C 0.639 175.291 174.700 -0.080 0.000 1.040 20 T CA 0.806 62.858 62.100 -0.081 0.000 1.145 20 T CB -0.116 68.728 68.868 -0.041 0.000 0.866 20 T HN 0.468 nan 8.240 nan 0.000 0.427 21 S N 0.159 115.799 115.700 -0.100 0.000 2.584 21 S HA 0.414 4.879 4.470 -0.008 0.000 0.280 21 S C 0.825 175.359 174.600 -0.109 0.000 1.162 21 S CA -0.003 58.138 58.200 -0.098 0.000 0.951 21 S CB 1.411 64.600 63.200 -0.019 0.000 1.108 21 S HN 0.528 nan 8.310 nan 0.000 0.464 22 T N 2.814 117.297 114.554 -0.118 0.000 2.833 22 T HA -0.085 4.260 4.350 -0.008 0.000 0.269 22 T C 1.423 176.122 174.700 -0.002 0.000 1.054 22 T CA 1.626 63.684 62.100 -0.070 0.000 1.135 22 T CB -0.556 68.304 68.868 -0.013 0.000 0.869 22 T HN 0.519 nan 8.240 nan 0.000 0.466 23 N N 1.144 119.809 118.700 -0.060 0.000 2.142 23 N HA -0.042 4.693 4.740 -0.008 0.000 0.186 23 N C 2.058 177.579 175.510 0.018 0.000 1.023 23 N CA 1.031 54.055 53.050 -0.043 0.000 0.852 23 N CB -0.209 38.205 38.487 -0.122 0.000 0.998 23 N HN 0.387 nan 8.380 nan 0.000 0.424 24 E N -0.202 120.027 120.200 0.048 0.000 2.072 24 E HA -0.134 4.212 4.350 -0.008 0.000 0.191 24 E C 1.741 178.373 176.600 0.055 0.000 0.985 24 E CA 0.523 56.961 56.400 0.063 0.000 0.801 24 E CB -0.509 29.239 29.700 0.080 0.000 0.750 24 E HN 0.370 nan 8.360 nan 0.000 0.452 25 F N 1.568 121.469 119.950 -0.082 0.000 2.095 25 F HA -0.201 4.321 4.527 -0.009 0.000 0.298 25 F C 2.239 178.026 175.800 -0.022 0.000 1.104 25 F CA 1.635 59.589 58.000 -0.076 0.000 1.232 25 F CB -0.342 38.551 39.000 -0.177 0.000 0.987 25 F HN -0.001 nan 8.300 nan 0.000 0.475 26 A N 0.042 122.917 122.820 0.091 0.000 1.933 26 A HA -0.215 4.100 4.320 -0.008 0.000 0.218 26 A C 2.211 179.754 177.584 -0.068 0.000 1.175 26 A CA 1.933 53.976 52.037 0.011 0.000 0.628 26 A CB -0.650 18.378 19.000 0.048 0.000 0.814 26 A HN 0.477 nan 8.150 nan 0.000 0.444 27 K N -0.661 119.710 120.400 -0.049 0.000 2.097 27 K HA -0.085 4.230 4.320 -0.008 0.000 0.205 27 K C 1.984 178.542 176.600 -0.070 0.000 1.050 27 K CA 1.722 57.981 56.287 -0.048 0.000 0.938 27 K CB -0.257 32.230 32.500 -0.021 0.000 0.718 27 K HN 0.696 nan 8.250 nan 0.000 0.442 28 T N -2.028 112.462 114.554 -0.108 0.000 3.081 28 T HA 0.118 4.463 4.350 -0.008 0.000 0.250 28 T C 0.730 175.329 174.700 -0.168 0.000 1.100 28 T CA -0.336 61.694 62.100 -0.116 0.000 1.038 28 T CB 0.249 69.055 68.868 -0.103 0.000 0.962 28 T HN -0.167 nan 8.240 nan 0.000 0.516 29 S N 0.954 116.494 115.700 -0.266 0.000 2.565 29 S HA 0.473 4.939 4.470 -0.008 0.000 0.290 29 S C -1.162 173.386 174.600 -0.086 0.000 1.150 29 S CA -0.811 57.228 58.200 -0.268 0.000 1.058 29 S CB 0.823 63.653 63.200 -0.617 0.000 1.032 29 S HN 0.422 nan 8.310 nan 0.000 0.510 30 Y N 3.640 123.869 120.300 -0.119 0.000 2.539 30 Y HA 0.509 5.053 4.550 -0.009 0.000 0.352 30 Y C -0.942 174.934 175.900 -0.040 0.000 1.004 30 Y CA -0.220 57.843 58.100 -0.061 0.000 1.278 30 Y CB -0.286 38.151 38.460 -0.039 0.000 1.136 30 Y HN 0.460 nan 8.280 nan 0.000 0.528 31 L N 5.397 126.405 121.223 -0.358 0.000 2.388 31 L HA 0.379 4.715 4.340 -0.008 0.000 0.264 31 L C -0.338 176.349 176.870 -0.306 0.000 0.998 31 L CA -1.243 53.449 54.840 -0.247 0.000 0.817 31 L CB 2.180 44.185 42.059 -0.090 0.000 1.338 31 L HN 0.504 nan 8.230 nan 0.000 0.414 32 E N 2.119 122.203 120.200 -0.194 0.000 2.413 32 E HA -0.027 4.318 4.350 -0.008 0.000 0.263 32 E C -0.231 176.312 176.600 -0.096 0.000 1.015 32 E CA -0.207 56.109 56.400 -0.140 0.000 0.916 32 E CB 0.866 30.531 29.700 -0.058 0.000 0.947 32 E HN 0.562 nan 8.360 nan 0.000 0.440 33 E N 2.362 122.517 120.200 -0.075 0.000 2.442 33 E HA 0.030 4.375 4.350 -0.008 0.000 0.262 33 E C 0.633 177.211 176.600 -0.036 0.000 1.004 33 E CA 0.980 57.351 56.400 -0.049 0.000 0.928 33 E CB 0.210 29.909 29.700 -0.002 0.000 0.937 33 E HN 0.794 nan 8.360 nan 0.000 0.446 34 G N 3.076 111.835 108.800 -0.068 0.000 2.217 34 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.246 34 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.246 34 G C 0.363 175.245 174.900 -0.030 0.000 0.990 34 G CA 0.268 45.330 45.100 -0.063 0.000 0.627 34 G HN 0.646 nan 8.290 nan 0.000 0.522 35 T N 1.383 115.929 114.554 -0.013 0.000 2.902 35 T HA 0.411 4.757 4.350 -0.008 0.000 0.301 35 T C 0.448 175.181 174.700 0.054 0.000 1.012 35 T CA 0.425 62.544 62.100 0.033 0.000 1.151 35 T CB 1.959 70.853 68.868 0.042 0.000 0.946 35 T HN 0.546 nan 8.240 nan 0.000 0.542 36 V N 5.568 125.543 119.914 0.102 0.000 2.398 36 V HA 0.356 4.471 4.120 -0.008 0.000 0.286 36 V C 0.021 176.232 176.094 0.194 0.000 1.026 36 V CA -0.925 61.460 62.300 0.142 0.000 0.868 36 V CB 1.307 33.252 31.823 0.203 0.000 0.982 36 V HN 0.688 nan 8.190 nan 0.000 0.443 37 I N 5.632 126.318 120.570 0.194 0.000 2.336 37 I HA 0.538 4.703 4.170 -0.008 0.000 0.292 37 I C -0.091 176.143 176.117 0.196 0.000 0.991 37 I CA -0.280 61.158 61.300 0.230 0.000 1.227 37 I CB 1.395 39.545 38.000 0.250 0.000 1.366 37 I HN 0.369 nan 8.210 nan 0.000 0.466 38 V N 5.715 125.755 119.914 0.211 0.000 2.925 38 V HA 0.933 5.048 4.120 -0.008 0.000 0.311 38 V C -0.974 175.222 176.094 0.169 0.000 1.104 38 V CA -0.342 62.066 62.300 0.180 0.000 0.954 38 V CB 2.199 34.101 31.823 0.131 0.000 1.022 38 V HN 0.931 nan 8.190 nan 0.000 0.427 39 A N 3.363 126.277 122.820 0.157 0.000 2.515 39 A HA 0.633 4.948 4.320 -0.008 0.000 0.298 39 A C 0.136 177.842 177.584 0.204 0.000 1.059 39 A CA -0.370 51.728 52.037 0.102 0.000 0.698 39 A CB 1.598 20.624 19.000 0.043 0.000 1.289 39 A HN 0.773 nan 8.150 nan 0.000 0.404 40 D N 0.584 121.079 120.400 0.159 0.000 2.144 40 D HA -0.041 4.594 4.640 -0.008 0.000 0.199 40 D C 0.469 176.969 176.300 0.333 0.000 0.984 40 D CA 2.003 56.131 54.000 0.214 0.000 0.834 40 D CB 0.143 41.050 40.800 0.179 0.000 0.955 40 D HN 0.698 nan 8.370 nan 0.000 0.465 41 K N -0.796 119.761 120.400 0.262 0.000 2.556 41 K HA 0.476 4.791 4.320 -0.008 0.000 0.274 41 K C -1.197 175.421 176.600 0.030 0.000 0.966 41 K CA -0.869 55.544 56.287 0.209 0.000 0.865 41 K CB 1.760 34.333 32.500 0.122 0.000 1.444 41 K HN -0.271 nan 8.250 nan 0.000 0.433 42 Q N 0.882 120.606 119.800 -0.127 0.000 2.333 42 Q HA 0.220 4.556 4.340 -0.008 0.000 0.267 42 Q C 0.129 176.051 176.000 -0.130 0.000 1.012 42 Q CA -0.663 55.051 55.803 -0.148 0.000 0.824 42 Q CB 2.256 30.866 28.738 -0.213 0.000 1.290 42 Q HN 0.897 nan 8.270 nan 0.000 0.449 43 T N -1.068 113.433 114.554 -0.088 0.000 3.043 43 T HA 0.127 4.472 4.350 -0.008 0.000 0.263 43 T C 0.946 175.614 174.700 -0.053 0.000 1.094 43 T CA 0.608 62.669 62.100 -0.065 0.000 1.127 43 T CB 0.157 68.998 68.868 -0.046 0.000 0.905 43 T HN 0.531 nan 8.240 nan 0.000 0.490 44 M N 1.769 121.344 119.600 -0.043 0.000 3.200 44 M HA 0.406 4.881 4.480 -0.008 0.000 0.335 44 M C 0.435 176.765 176.300 0.050 0.000 1.446 44 M CA -0.727 54.578 55.300 0.008 0.000 0.691 44 M CB 1.418 34.034 32.600 0.027 0.000 1.409 44 M HN 0.248 nan 8.290 nan 0.000 0.488 45 G N 0.995 109.779 108.800 -0.027 0.000 2.483 45 G HA2 0.421 4.376 3.960 -0.008 0.000 0.248 45 G HA3 0.421 4.376 3.960 -0.008 0.000 0.248 45 G C -0.549 174.391 174.900 0.065 0.000 1.248 45 G CA -0.041 45.021 45.100 -0.064 0.000 0.838 45 G HN 0.682 nan 8.290 nan 0.000 0.566 46 H N -0.440 118.641 119.070 0.019 0.000 3.008 46 H HA 0.731 5.282 4.556 -0.008 0.000 0.354 46 H C -0.005 175.318 175.328 -0.009 0.000 1.252 46 H CA -0.578 55.494 56.048 0.039 0.000 1.117 46 H CB 1.396 31.155 29.762 -0.004 0.000 1.857 46 H HN 0.730 nan 8.280 nan 0.000 0.547 47 G N -0.209 108.692 108.800 0.169 0.000 3.119 47 G HA2 0.550 4.505 3.960 -0.008 0.000 0.206 47 G HA3 0.550 4.505 3.960 -0.008 0.000 0.206 47 G C -0.575 174.366 174.900 0.069 0.000 1.313 47 G CA -0.490 44.631 45.100 0.035 0.000 1.010 47 G HN 0.826 nan 8.290 nan 0.000 0.578 48 A N -0.990 121.836 122.820 0.010 0.000 2.531 48 A HA 0.469 4.784 4.320 -0.008 0.000 0.236 48 A C 1.062 178.662 177.584 0.027 0.000 1.062 48 A CA 0.316 52.354 52.037 0.002 0.000 0.760 48 A CB -0.557 18.425 19.000 -0.029 0.000 0.995 48 A HN 1.491 nan 8.150 nan 0.000 0.501 49 L N 0.436 121.667 121.223 0.013 0.000 4.040 49 L HA -0.305 4.030 4.340 -0.008 0.000 0.410 49 L C 0.710 177.581 176.870 0.002 0.000 1.187 49 L CA 0.658 55.501 54.840 0.005 0.000 0.956 49 L CB -2.475 39.593 42.059 0.015 0.000 2.022 49 L HN 1.127 nan 8.230 nan 0.000 0.897 50 N N -0.432 118.270 118.700 0.003 0.000 2.713 50 N HA -0.197 4.538 4.740 -0.008 0.000 0.251 50 N C 0.488 176.020 175.510 0.036 0.000 1.117 50 N CA 1.316 54.348 53.050 -0.030 0.000 0.770 50 N CB -0.137 38.281 38.487 -0.114 0.000 1.137 50 N HN 0.538 nan 8.380 nan 0.000 0.566 51 R N 0.951 121.495 120.500 0.073 0.000 2.734 51 R HA 0.072 4.407 4.340 -0.008 0.000 0.266 51 R C 0.549 176.926 176.300 0.129 0.000 1.044 51 R CA -0.057 56.093 56.100 0.083 0.000 1.128 51 R CB 0.455 30.810 30.300 0.092 0.000 1.010 51 R HN 0.178 nan 8.270 nan 0.000 0.461 52 K N 2.096 122.552 120.400 0.093 0.000 2.298 52 K HA 0.018 4.334 4.320 -0.008 0.000 0.280 52 K C -1.036 175.643 176.600 0.132 0.000 1.032 52 K CA -0.183 56.160 56.287 0.094 0.000 0.958 52 K CB 0.722 33.234 32.500 0.020 0.000 0.978 52 K HN 0.564 nan 8.250 nan 0.000 0.472 53 W N 6.089 127.334 121.300 -0.093 0.000 2.424 53 W HA 0.184 4.839 4.660 -0.009 0.000 0.318 53 W C -0.928 175.434 176.519 -0.261 0.000 1.016 53 W CA -0.644 56.605 57.345 -0.161 0.000 1.268 53 W CB 1.195 30.543 29.460 -0.185 0.000 1.297 53 W HN 0.615 nan 8.180 nan 0.000 0.428 54 E N 3.083 122.913 120.200 -0.616 0.000 2.417 54 E HA 0.062 4.407 4.350 -0.008 0.000 0.261 54 E C -0.255 175.890 176.600 -0.758 0.000 1.000 54 E CA 0.457 56.541 56.400 -0.527 0.000 0.919 54 E CB 1.017 30.459 29.700 -0.429 0.000 0.955 54 E HN 0.248 nan 8.360 nan 0.000 0.455 55 S N 4.796 120.095 115.700 -0.668 0.000 2.128 55 S HA 0.264 4.729 4.470 -0.008 0.000 0.157 55 S C -2.275 172.098 174.600 -0.379 0.000 1.650 55 S CA -1.062 56.416 58.200 -1.204 0.000 1.269 55 S CB 0.928 63.229 63.200 -1.500 0.000 1.227 55 S HN 0.357 nan 8.310 nan 0.000 0.405 56 P HA 0.286 nan 4.420 nan 0.000 0.279 56 P C -0.380 177.136 177.300 0.360 0.000 1.276 56 P CA -0.535 62.652 63.100 0.145 0.000 0.801 56 P CB 0.784 32.529 31.700 0.076 0.000 1.127 57 E N -0.534 119.799 120.200 0.223 0.000 2.481 57 E HA 0.211 4.556 4.350 -0.008 0.000 0.263 57 E C 0.994 177.684 176.600 0.150 0.000 0.992 57 E CA 1.240 57.756 56.400 0.194 0.000 0.938 57 E CB -0.298 29.468 29.700 0.110 0.000 0.933 57 E HN 0.848 nan 8.360 nan 0.000 0.453 58 G N 2.078 110.923 108.800 0.074 0.000 2.307 58 G HA2 -0.189 3.766 3.960 -0.008 0.000 0.210 58 G HA3 -0.189 3.766 3.960 -0.008 0.000 0.210 58 G C 0.479 175.297 174.900 -0.137 0.000 1.005 58 G CA -0.291 44.803 45.100 -0.010 0.000 0.634 58 G HN 0.809 nan 8.290 nan 0.000 0.496 59 G N -0.540 108.109 108.800 -0.253 0.000 2.511 59 G HA2 0.669 4.624 3.960 -0.008 0.000 0.316 59 G HA3 0.669 4.624 3.960 -0.008 0.000 0.316 59 G C -0.839 173.297 174.900 -1.274 0.000 1.210 59 G CA -0.576 44.014 45.100 -0.851 0.000 0.969 59 G HN 0.838 nan 8.290 nan 0.000 0.492 60 L N 0.452 120.938 121.223 -1.227 0.000 2.277 60 L HA 0.569 4.904 4.340 -0.008 0.000 0.284 60 L C -1.366 175.127 176.870 -0.628 0.000 1.028 60 L CA -1.139 53.273 54.840 -0.715 0.000 0.835 60 L CB 0.312 42.196 42.059 -0.293 0.000 1.215 60 L HN 0.513 nan 8.230 nan 0.000 0.425 61 W N 7.748 129.100 121.300 0.087 0.000 2.336 61 W HA 0.614 5.269 4.660 -0.007 0.000 0.315 61 W C -0.876 175.666 176.519 0.038 0.000 1.016 61 W CA -0.978 56.399 57.345 0.052 0.000 1.318 61 W CB 0.908 30.401 29.460 0.054 0.000 1.247 61 W HN 0.358 nan 8.180 nan 0.000 0.414 62 L N 0.500 121.841 121.223 0.197 0.000 2.409 62 L HA 0.949 5.284 4.340 -0.008 0.000 0.255 62 L C -0.380 176.526 176.870 0.060 0.000 1.027 62 L CA -1.111 53.813 54.840 0.140 0.000 0.834 62 L CB 1.948 44.118 42.059 0.186 0.000 1.426 62 L HN 0.035 nan 8.230 nan 0.000 0.411 63 S N 0.624 116.359 115.700 0.058 0.000 2.549 63 S HA 0.849 5.314 4.470 -0.008 0.000 0.280 63 S C -0.855 173.753 174.600 0.013 0.000 1.109 63 S CA -0.412 57.792 58.200 0.007 0.000 0.905 63 S CB 1.566 64.769 63.200 0.004 0.000 1.081 63 S HN 0.583 nan 8.310 nan 0.000 0.477 64 I N 1.794 122.337 120.570 -0.044 0.000 2.465 64 I HA 0.404 4.570 4.170 -0.008 0.000 0.291 64 I C -0.737 175.320 176.117 -0.100 0.000 1.014 64 I CA -1.031 60.226 61.300 -0.071 0.000 1.093 64 I CB 1.887 39.806 38.000 -0.134 0.000 1.267 64 I HN 0.257 nan 8.210 nan 0.000 0.431 65 V N 7.242 127.107 119.914 -0.081 0.000 2.488 65 V HA 0.367 4.482 4.120 -0.008 0.000 0.277 65 V C 0.112 176.123 176.094 -0.138 0.000 1.046 65 V CA -0.094 62.152 62.300 -0.091 0.000 0.986 65 V CB 0.953 32.735 31.823 -0.069 0.000 0.989 65 V HN 0.448 nan 8.190 nan 0.000 0.475 66 L N 3.823 124.964 121.223 -0.136 0.000 2.354 66 L HA 0.630 4.965 4.340 -0.008 0.000 0.264 66 L C 0.047 176.912 176.870 -0.010 0.000 1.008 66 L CA -0.358 54.395 54.840 -0.146 0.000 0.819 66 L CB 2.277 44.173 42.059 -0.272 0.000 1.339 66 L HN 0.531 nan 8.230 nan 0.000 0.420 67 S N 1.990 117.743 115.700 0.089 0.000 2.407 67 S HA 0.329 4.794 4.470 -0.008 0.000 0.166 67 S C -2.527 172.177 174.600 0.172 0.000 1.445 67 S CA -0.904 57.357 58.200 0.102 0.000 1.260 67 S CB 0.364 63.596 63.200 0.053 0.000 1.401 67 S HN 0.376 nan 8.310 nan 0.000 0.379 68 P HA 0.306 nan 4.420 nan 0.000 0.271 68 P C -0.295 177.078 177.300 0.122 0.000 1.216 68 P CA -0.367 62.873 63.100 0.233 0.000 0.776 68 P CB 0.782 32.709 31.700 0.378 0.000 0.881 69 K N 1.718 122.154 120.400 0.059 0.000 2.577 69 K HA 0.162 4.477 4.320 -0.008 0.000 0.210 69 K C 0.602 177.203 176.600 0.002 0.000 1.048 69 K CA -0.382 55.923 56.287 0.029 0.000 1.188 69 K CB -0.728 31.780 32.500 0.014 0.000 0.910 69 K HN 0.409 nan 8.250 nan 0.000 0.483 70 V N -1.079 118.834 119.914 -0.002 0.000 3.214 70 V HA 0.448 4.563 4.120 -0.008 0.000 0.306 70 V C -2.243 173.854 176.094 0.005 0.000 1.078 70 V CA -2.188 60.083 62.300 -0.049 0.000 1.077 70 V CB 0.164 31.896 31.823 -0.153 0.000 1.121 70 V HN -0.029 nan 8.190 nan 0.000 0.468 71 P HA 0.107 nan 4.420 nan 0.000 0.267 71 P C 0.646 177.986 177.300 0.068 0.000 1.200 71 P CA 0.022 63.139 63.100 0.029 0.000 0.772 71 P CB 0.341 32.055 31.700 0.023 0.000 0.855 72 Q N 2.003 121.845 119.800 0.070 0.000 2.181 72 Q HA -0.218 4.117 4.340 -0.008 0.000 0.205 72 Q C 1.554 177.636 176.000 0.137 0.000 0.980 72 Q CA 1.764 57.622 55.803 0.092 0.000 0.862 72 Q CB -0.185 28.595 28.738 0.069 0.000 0.905 72 Q HN 0.514 nan 8.270 nan 0.000 0.429 73 K N 0.165 120.653 120.400 0.146 0.000 2.442 73 K HA -0.079 4.236 4.320 -0.008 0.000 0.198 73 K C 0.878 177.689 176.600 0.351 0.000 1.042 73 K CA 1.268 57.709 56.287 0.257 0.000 0.958 73 K CB 0.123 32.709 32.500 0.144 0.000 0.766 73 K HN 0.010 nan 8.250 nan 0.000 0.474 74 D N 0.509 121.047 120.400 0.230 0.000 2.350 74 D HA 0.081 4.716 4.640 -0.008 0.000 0.213 74 D C 1.563 178.036 176.300 0.290 0.000 1.031 74 D CA 0.249 54.392 54.000 0.239 0.000 0.861 74 D CB 0.145 41.025 40.800 0.133 0.000 0.926 74 D HN 0.188 nan 8.370 nan 0.000 0.520 75 L N 1.032 122.386 121.223 0.217 0.000 2.042 75 L HA -0.146 4.190 4.340 -0.008 0.000 0.210 75 L C -0.426 176.443 176.870 -0.001 0.000 1.076 75 L CA 1.458 56.388 54.840 0.150 0.000 0.749 75 L CB -1.665 40.453 42.059 0.100 0.000 0.893 75 L HN -0.001 nan 8.230 nan 0.000 0.432 76 P HA -0.202 nan 4.420 nan 0.000 0.217 76 P C 1.250 178.292 177.300 -0.430 0.000 1.148 76 P CA 1.338 64.269 63.100 -0.282 0.000 0.828 76 P CB -0.028 31.430 31.700 -0.403 0.000 0.783 77 K N -0.750 119.504 120.400 -0.243 0.000 2.360 77 K HA -0.089 4.227 4.320 -0.008 0.000 0.201 77 K C 1.847 178.267 176.600 -0.301 0.000 1.046 77 K CA 0.836 57.013 56.287 -0.183 0.000 0.940 77 K CB -0.502 32.165 32.500 0.278 0.000 0.748 77 K HN 0.237 nan 8.250 nan 0.000 0.465 78 I N 0.519 120.863 120.570 -0.376 0.000 2.454 78 I HA -0.261 3.904 4.170 -0.008 0.000 0.254 78 I C 1.982 177.896 176.117 -0.338 0.000 1.156 78 I CA 0.892 61.920 61.300 -0.453 0.000 1.433 78 I CB -0.274 37.520 38.000 -0.343 0.000 1.082 78 I HN -0.056 nan 8.210 nan 0.000 0.432 79 V N 0.792 120.466 119.914 -0.400 0.000 2.332 79 V HA -0.280 3.835 4.120 -0.008 0.000 0.248 79 V C 2.222 178.176 176.094 -0.235 0.000 1.055 79 V CA 1.931 64.002 62.300 -0.382 0.000 1.038 79 V CB -0.709 30.783 31.823 -0.553 0.000 0.651 79 V HN 0.246 nan 8.190 nan 0.000 0.450 80 F N -0.594 119.263 119.950 -0.155 0.000 2.259 80 F HA 0.004 4.525 4.527 -0.009 0.000 0.298 80 F C 2.122 177.862 175.800 -0.099 0.000 1.088 80 F CA 0.448 58.384 58.000 -0.107 0.000 1.358 80 F CB -1.043 37.923 39.000 -0.056 0.000 1.040 80 F HN 0.052 nan 8.300 nan 0.000 0.505 81 L N -0.280 120.955 121.223 0.019 0.000 2.042 81 L HA -0.181 4.154 4.340 -0.008 0.000 0.210 81 L C 2.717 179.561 176.870 -0.043 0.000 1.076 81 L CA 1.570 56.385 54.840 -0.042 0.000 0.749 81 L CB -1.236 40.712 42.059 -0.186 0.000 0.893 81 L HN 0.276 nan 8.230 nan 0.000 0.432 82 G N -0.906 107.845 108.800 -0.081 0.000 2.421 82 G HA2 -0.259 3.696 3.960 -0.008 0.000 0.216 82 G HA3 -0.259 3.696 3.960 -0.008 0.000 0.216 82 G C 1.723 176.599 174.900 -0.041 0.000 1.171 82 G CA 0.785 45.836 45.100 -0.081 0.000 0.775 82 G HN 0.494 nan 8.290 nan 0.000 0.543 83 A N 0.131 122.946 122.820 -0.009 0.000 1.877 83 A HA 0.057 4.372 4.320 -0.008 0.000 0.216 83 A C 2.590 180.186 177.584 0.020 0.000 1.186 83 A CA 1.907 53.953 52.037 0.015 0.000 0.620 83 A CB -0.706 18.329 19.000 0.060 0.000 0.822 83 A HN 0.278 nan 8.150 nan 0.000 0.443 84 V N -0.013 119.920 119.914 0.032 0.000 2.490 84 V HA -0.161 3.954 4.120 -0.008 0.000 0.250 84 V C 2.750 178.854 176.094 0.016 0.000 1.061 84 V CA 1.776 64.091 62.300 0.025 0.000 1.064 84 V CB -1.380 30.464 31.823 0.035 0.000 0.670 84 V HN 0.626 nan 8.190 nan 0.000 0.461 85 G N -0.215 108.588 108.800 0.004 0.000 2.418 85 G HA2 -0.187 3.768 3.960 -0.008 0.000 0.217 85 G HA3 -0.187 3.768 3.960 -0.008 0.000 0.217 85 G C 1.652 176.549 174.900 -0.004 0.000 1.158 85 G CA 1.199 46.295 45.100 -0.006 0.000 0.771 85 G HN 0.390 nan 8.290 nan 0.000 0.545 86 V N 0.440 120.351 119.914 -0.006 0.000 2.358 86 V HA -0.144 3.971 4.120 -0.008 0.000 0.246 86 V C 3.022 179.129 176.094 0.021 0.000 1.047 86 V CA 1.334 63.635 62.300 0.001 0.000 1.035 86 V CB -0.269 31.554 31.823 -0.000 0.000 0.658 86 V HN 0.238 nan 8.190 nan 0.000 0.452 87 V N 0.083 120.011 119.914 0.023 0.000 2.287 87 V HA -0.299 3.816 4.120 -0.008 0.000 0.248 87 V C 2.435 178.553 176.094 0.040 0.000 1.053 87 V CA 2.241 64.560 62.300 0.032 0.000 1.027 87 V CB -0.682 31.156 31.823 0.025 0.000 0.646 87 V HN 0.636 nan 8.190 nan 0.000 0.447 88 E N -0.300 119.921 120.200 0.034 0.000 2.051 88 E HA -0.197 4.149 4.350 -0.008 0.000 0.192 88 E C 2.305 178.942 176.600 0.062 0.000 0.991 88 E CA 1.810 58.233 56.400 0.038 0.000 0.799 88 E CB -0.356 29.360 29.700 0.027 0.000 0.748 88 E HN 0.564 nan 8.360 nan 0.000 0.449 89 T N 1.794 116.390 114.554 0.070 0.000 2.708 89 T HA -0.134 4.211 4.350 -0.008 0.000 0.266 89 T C 1.993 176.819 174.700 0.210 0.000 1.037 89 T CA 0.881 63.059 62.100 0.130 0.000 1.146 89 T CB -0.252 68.660 68.868 0.074 0.000 0.865 89 T HN 0.077 nan 8.240 nan 0.000 0.435 90 L N 0.751 122.050 121.223 0.126 0.000 2.042 90 L HA -0.152 4.183 4.340 -0.008 0.000 0.210 90 L C 2.700 179.669 176.870 0.164 0.000 1.076 90 L CA 1.476 56.397 54.840 0.136 0.000 0.749 90 L CB -0.508 41.595 42.059 0.074 0.000 0.893 90 L HN 0.230 nan 8.230 nan 0.000 0.432 91 K N 0.484 120.950 120.400 0.109 0.000 2.152 91 K HA -0.212 4.103 4.320 -0.008 0.000 0.206 91 K C 1.812 178.447 176.600 0.057 0.000 1.048 91 K CA 1.467 57.797 56.287 0.072 0.000 0.933 91 K CB 0.032 32.559 32.500 0.045 0.000 0.721 91 K HN 0.378 nan 8.250 nan 0.000 0.447 92 E N -0.900 119.344 120.200 0.073 0.000 2.338 92 E HA -0.126 4.219 4.350 -0.008 0.000 0.197 92 E C 0.228 176.678 176.600 -0.249 0.000 1.007 92 E CA 0.594 56.950 56.400 -0.074 0.000 0.849 92 E CB 0.121 29.778 29.700 -0.072 0.000 0.774 92 E HN 0.260 nan 8.360 nan 0.000 0.506 93 F N -0.049 119.901 119.950 0.001 0.000 2.855 93 F HA 0.202 4.723 4.527 -0.011 0.000 0.317 93 F C 0.380 176.182 175.800 0.004 0.000 1.169 93 F CA -0.292 57.709 58.000 0.002 0.000 1.299 93 F CB 0.549 39.550 39.000 0.001 0.000 0.962 93 F HN -0.247 nan 8.300 nan 0.000 0.506 94 S N 0.481 116.239 115.700 0.097 0.000 3.561 94 S HA -0.225 4.240 4.470 -0.008 0.000 0.318 94 S C 0.039 174.686 174.600 0.079 0.000 1.181 94 S CA 0.444 58.684 58.200 0.067 0.000 0.916 94 S CB -2.134 61.097 63.200 0.051 0.000 0.966 94 S HN 0.383 nan 8.310 nan 0.000 0.550 95 I N 1.421 122.050 120.570 0.098 0.000 2.433 95 I HA 0.339 4.504 4.170 -0.008 0.000 0.292 95 I C -0.105 176.052 176.117 0.067 0.000 1.001 95 I CA -0.658 60.689 61.300 0.079 0.000 1.119 95 I CB 1.504 39.553 38.000 0.082 0.000 1.289 95 I HN -0.038 nan 8.210 nan 0.000 0.438 96 D N 5.867 126.302 120.400 0.057 0.000 2.441 96 D HA 0.317 4.952 4.640 -0.008 0.000 0.221 96 D C 0.052 176.386 176.300 0.057 0.000 1.156 96 D CA -0.064 53.967 54.000 0.053 0.000 0.896 96 D CB 0.913 41.742 40.800 0.048 0.000 1.028 96 D HN 0.642 nan 8.370 nan 0.000 0.509 97 G N 3.265 112.097 108.800 0.053 0.000 2.389 97 G HA2 0.610 4.565 3.960 -0.008 0.000 0.317 97 G HA3 0.610 4.565 3.960 -0.008 0.000 0.317 97 G C -0.358 174.568 174.900 0.043 0.000 1.137 97 G CA -0.765 44.365 45.100 0.051 0.000 0.870 97 G HN 0.450 nan 8.290 nan 0.000 0.496 98 R N 0.794 121.318 120.500 0.040 0.000 2.686 98 R HA 0.384 4.719 4.340 -0.008 0.000 0.283 98 R C -0.659 175.646 176.300 0.008 0.000 0.978 98 R CA -0.840 55.276 56.100 0.025 0.000 0.897 98 R CB 2.552 32.874 30.300 0.036 0.000 1.192 98 R HN 0.418 nan 8.270 nan 0.000 0.457 99 I N 2.323 122.894 120.570 0.002 0.000 2.371 99 I HA 0.165 4.330 4.170 -0.008 0.000 0.290 99 I C 0.321 176.441 176.117 0.005 0.000 1.028 99 I CA -0.160 61.142 61.300 0.004 0.000 1.345 99 I CB 0.880 38.881 38.000 0.002 0.000 1.407 99 I HN 0.322 nan 8.210 nan 0.000 0.501 100 K N 7.373 127.778 120.400 0.008 0.000 2.281 100 K HA 0.126 4.441 4.320 -0.008 0.000 0.272 100 K C -0.689 175.976 176.600 0.108 0.000 1.048 100 K CA -0.659 55.642 56.287 0.023 0.000 0.898 100 K CB 0.711 33.193 32.500 -0.030 0.000 1.128 100 K HN 0.548 nan 8.250 nan 0.000 0.460 101 W N 8.167 129.458 121.300 -0.015 0.000 2.484 101 W HA -0.062 4.594 4.660 -0.007 0.000 0.337 101 W C -1.793 174.757 176.519 0.052 0.000 1.214 101 W CA -0.679 56.692 57.345 0.044 0.000 1.296 101 W CB 0.869 30.344 29.460 0.024 0.000 1.174 101 W HN 0.564 nan 8.180 nan 0.000 0.564 102 P HA 0.012 nan 4.420 nan 0.000 0.269 102 P C 0.091 177.247 177.300 -0.239 0.000 1.231 102 P CA 0.720 63.341 63.100 -0.799 0.000 0.865 102 P CB 0.644 31.394 31.700 -1.584 0.000 1.243 103 N N -0.350 118.218 118.700 -0.219 0.000 2.241 103 N HA 0.100 4.835 4.740 -0.008 0.000 0.238 103 N C -0.793 174.671 175.510 -0.077 0.000 1.244 103 N CA -0.169 52.795 53.050 -0.143 0.000 0.880 103 N CB 0.073 38.436 38.487 -0.206 0.000 1.179 103 N HN -0.088 nan 8.380 nan 0.000 0.513 104 D N 0.508 120.889 120.400 -0.031 0.000 2.350 104 D HA 0.347 4.983 4.640 -0.008 0.000 0.245 104 D C -0.588 175.725 176.300 0.022 0.000 1.036 104 D CA -0.448 53.559 54.000 0.011 0.000 0.848 104 D CB 3.298 44.117 40.800 0.032 0.000 1.307 104 D HN -0.193 nan 8.370 nan 0.000 0.469 105 V N 2.739 122.678 119.914 0.043 0.000 2.384 105 V HA 0.402 4.517 4.120 -0.008 0.000 0.287 105 V C 0.104 176.229 176.094 0.052 0.000 1.020 105 V CA -0.635 61.689 62.300 0.040 0.000 0.850 105 V CB 1.368 33.217 31.823 0.043 0.000 0.987 105 V HN 0.302 nan 8.190 nan 0.000 0.436 106 L N 4.908 126.151 121.223 0.032 0.000 2.333 106 L HA 0.745 5.081 4.340 -0.008 0.000 0.269 106 L C -0.764 176.147 176.870 0.068 0.000 1.010 106 L CA -1.023 53.842 54.840 0.042 0.000 0.818 106 L CB 2.288 44.339 42.059 -0.013 0.000 1.306 106 L HN 0.292 nan 8.230 nan 0.000 0.430 107 V N 2.072 122.040 119.914 0.090 0.000 2.349 107 V HA 0.285 4.400 4.120 -0.008 0.000 0.284 107 V C -0.175 175.997 176.094 0.130 0.000 1.014 107 V CA -0.611 61.747 62.300 0.097 0.000 0.826 107 V CB 1.107 32.974 31.823 0.073 0.000 1.009 107 V HN 0.882 nan 8.190 nan 0.000 0.431 108 N N 4.969 123.773 118.700 0.173 0.000 2.727 108 N HA -0.246 4.489 4.740 -0.008 0.000 0.249 108 N C 0.037 175.735 175.510 0.313 0.000 1.048 108 N CA 1.001 54.164 53.050 0.189 0.000 0.714 108 N CB -0.923 37.611 38.487 0.078 0.000 0.959 108 N HN 0.876 nan 8.380 nan 0.000 0.544 109 Y N -3.337 116.979 120.300 0.027 0.000 4.798 109 Y HA -0.302 4.243 4.550 -0.008 0.000 0.237 109 Y C 0.559 176.478 175.900 0.031 0.000 1.017 109 Y CA 0.910 59.027 58.100 0.029 0.000 2.010 109 Y CB -1.809 36.664 38.460 0.023 0.000 1.582 109 Y HN 0.278 nan 8.280 nan 0.000 0.621 110 K N 0.540 121.034 120.400 0.157 0.000 2.244 110 K HA 0.769 5.084 4.320 -0.008 0.000 0.260 110 K C 0.297 176.944 176.600 0.078 0.000 0.951 110 K CA -0.122 56.224 56.287 0.097 0.000 0.826 110 K CB 1.688 34.235 32.500 0.079 0.000 1.108 110 K HN 0.141 nan 8.250 nan 0.000 0.433 111 A N 3.769 126.630 122.820 0.070 0.000 2.515 111 A HA 0.059 4.374 4.320 -0.008 0.000 0.263 111 A C 0.667 178.314 177.584 0.105 0.000 1.096 111 A CA 0.150 52.242 52.037 0.092 0.000 0.769 111 A CB -0.373 18.689 19.000 0.105 0.000 1.040 111 A HN 0.978 nan 8.150 nan 0.000 0.505 112 I N 1.175 121.819 120.570 0.123 0.000 4.181 112 I HA 0.458 4.623 4.170 -0.008 0.000 0.331 112 I C 0.664 176.899 176.117 0.196 0.000 1.312 112 I CA 0.751 62.126 61.300 0.125 0.000 1.146 112 I CB 0.202 38.252 38.000 0.082 0.000 1.074 112 I HN 0.704 nan 8.210 nan 0.000 0.402 113 A N -0.435 122.525 122.820 0.233 0.000 2.610 113 A HA 0.776 5.091 4.320 -0.008 0.000 0.291 113 A C -0.814 176.902 177.584 0.220 0.000 1.086 113 A CA -0.150 52.044 52.037 0.261 0.000 0.677 113 A CB 1.140 20.210 19.000 0.117 0.000 1.278 113 A HN 0.158 nan 8.150 nan 0.000 0.414 114 G N -0.661 108.140 108.800 0.003 0.000 2.719 114 G HA2 0.628 4.583 3.960 -0.008 0.000 0.298 114 G HA3 0.628 4.583 3.960 -0.008 0.000 0.298 114 G C -1.695 172.990 174.900 -0.360 0.000 1.411 114 G CA -0.447 44.495 45.100 -0.263 0.000 0.991 114 G HN 1.192 nan 8.290 nan 0.000 0.509 115 V N 1.707 121.458 119.914 -0.271 0.000 2.540 115 V HA 0.642 4.757 4.120 -0.008 0.000 0.302 115 V C -0.813 175.125 176.094 -0.260 0.000 1.035 115 V CA -0.811 61.339 62.300 -0.249 0.000 0.873 115 V CB 1.603 33.320 31.823 -0.177 0.000 0.992 115 V HN 0.686 nan 8.190 nan 0.000 0.428 116 L N 6.369 127.437 121.223 -0.258 0.000 2.372 116 L HA 0.680 5.015 4.340 -0.008 0.000 0.273 116 L C -0.728 176.036 176.870 -0.177 0.000 0.989 116 L CA -0.047 54.664 54.840 -0.215 0.000 0.841 116 L CB 1.748 43.669 42.059 -0.229 0.000 1.225 116 L HN 0.445 nan 8.230 nan 0.000 0.414 117 V N 4.663 124.478 119.914 -0.165 0.000 2.398 117 V HA 0.527 4.642 4.120 -0.008 0.000 0.286 117 V C -0.244 175.787 176.094 -0.104 0.000 1.026 117 V CA -0.547 61.666 62.300 -0.145 0.000 0.868 117 V CB 1.552 33.271 31.823 -0.174 0.000 0.982 117 V HN 0.725 nan 8.190 nan 0.000 0.443 118 E N 2.802 122.955 120.200 -0.079 0.000 2.224 118 E HA 0.672 5.017 4.350 -0.008 0.000 0.265 118 E C -0.126 176.450 176.600 -0.041 0.000 0.878 118 E CA -0.453 55.918 56.400 -0.049 0.000 0.759 118 E CB 2.447 32.131 29.700 -0.026 0.000 1.164 118 E HN 0.836 nan 8.360 nan 0.000 0.414 119 G N 1.993 110.776 108.800 -0.029 0.000 2.533 119 G HA2 0.602 4.557 3.960 -0.008 0.000 0.304 119 G HA3 0.602 4.557 3.960 -0.008 0.000 0.304 119 G C -1.250 173.645 174.900 -0.007 0.000 1.263 119 G CA -0.566 44.524 45.100 -0.016 0.000 0.964 119 G HN 0.298 nan 8.290 nan 0.000 0.479 120 K N 0.933 121.333 120.400 -0.001 0.000 2.695 120 K HA 0.512 4.827 4.320 -0.008 0.000 0.255 120 K C 0.657 177.263 176.600 0.010 0.000 1.016 120 K CA 0.301 56.589 56.287 0.003 0.000 0.928 120 K CB 0.761 33.260 32.500 -0.002 0.000 1.235 120 K HN 1.610 nan 8.250 nan 0.000 0.467 121 G N 4.024 112.833 108.800 0.015 0.000 2.583 121 G HA2 -0.377 3.578 3.960 -0.008 0.000 0.292 121 G HA3 -0.377 3.578 3.960 -0.008 0.000 0.292 121 G C 0.371 175.287 174.900 0.027 0.000 1.203 121 G CA 0.682 45.794 45.100 0.021 0.000 0.987 121 G HN 0.721 nan 8.290 nan 0.000 0.554 122 D N 0.994 121.411 120.400 0.029 0.000 2.317 122 D HA 0.137 4.772 4.640 -0.008 0.000 0.211 122 D C 1.336 177.656 176.300 0.032 0.000 0.966 122 D CA 1.174 55.196 54.000 0.036 0.000 0.876 122 D CB 0.151 40.973 40.800 0.036 0.000 0.927 122 D HN 0.482 nan 8.370 nan 0.000 0.519 123 K N 0.950 121.361 120.400 0.017 0.000 2.276 123 K HA 0.338 4.654 4.320 -0.008 0.000 0.285 123 K C -1.074 175.523 176.600 -0.005 0.000 1.062 123 K CA -0.404 55.884 56.287 0.002 0.000 0.918 123 K CB 0.411 32.906 32.500 -0.008 0.000 1.055 123 K HN -0.171 nan 8.250 nan 0.000 0.477 124 I N 4.021 124.582 120.570 -0.015 0.000 2.474 124 I HA 0.253 4.418 4.170 -0.008 0.000 0.294 124 I C -0.851 175.228 176.117 -0.063 0.000 1.005 124 I CA -0.785 60.496 61.300 -0.033 0.000 1.113 124 I CB 2.127 40.114 38.000 -0.023 0.000 1.289 124 I HN 0.229 nan 8.210 nan 0.000 0.436 125 V N 6.189 126.062 119.914 -0.068 0.000 2.378 125 V HA 0.397 4.512 4.120 -0.008 0.000 0.288 125 V C -0.697 175.336 176.094 -0.102 0.000 1.016 125 V CA -0.695 61.559 62.300 -0.077 0.000 0.840 125 V CB 1.670 33.460 31.823 -0.054 0.000 0.994 125 V HN 0.480 nan 8.190 nan 0.000 0.431 126 L N 5.745 126.894 121.223 -0.124 0.000 2.259 126 L HA 0.815 5.150 4.340 -0.008 0.000 0.288 126 L C 0.519 177.312 176.870 -0.129 0.000 1.051 126 L CA 0.252 55.005 54.840 -0.145 0.000 0.824 126 L CB 0.750 42.702 42.059 -0.179 0.000 1.206 126 L HN 0.641 nan 8.230 nan 0.000 0.429 127 G N 6.362 115.076 108.800 -0.145 0.000 2.343 127 G HA2 0.639 4.594 3.960 -0.008 0.000 0.319 127 G HA3 0.639 4.594 3.960 -0.008 0.000 0.319 127 G C -0.845 173.947 174.900 -0.181 0.000 1.126 127 G CA -0.452 44.555 45.100 -0.154 0.000 0.889 127 G HN 0.610 nan 8.290 nan 0.000 0.457 128 I N 1.325 121.814 120.570 -0.135 0.000 2.533 128 I HA 0.524 4.689 4.170 -0.008 0.000 0.290 128 I C 0.207 176.293 176.117 -0.050 0.000 1.056 128 I CA -0.949 60.275 61.300 -0.127 0.000 1.057 128 I CB 2.763 40.714 38.000 -0.081 0.000 1.240 128 I HN 0.587 nan 8.210 nan 0.000 0.423 129 G N 6.081 114.834 108.800 -0.080 0.000 2.675 129 G HA2 0.622 4.577 3.960 -0.008 0.000 0.297 129 G HA3 0.622 4.577 3.960 -0.008 0.000 0.297 129 G C -1.690 173.445 174.900 0.392 0.000 1.399 129 G CA -0.330 44.947 45.100 0.295 0.000 0.981 129 G HN 0.371 nan 8.290 nan 0.000 0.519 130 L N 2.232 123.591 121.223 0.226 0.000 2.356 130 L HA 0.553 4.888 4.340 -0.008 0.000 0.277 130 L C -0.860 175.993 176.870 -0.028 0.000 0.996 130 L CA -1.063 53.838 54.840 0.102 0.000 0.822 130 L CB 1.672 43.711 42.059 -0.033 0.000 1.256 130 L HN 0.319 nan 8.230 nan 0.000 0.413 131 N N 4.010 122.780 118.700 0.115 0.000 2.420 131 N HA 0.224 4.959 4.740 -0.008 0.000 0.262 131 N C 0.394 175.873 175.510 -0.051 0.000 1.144 131 N CA -0.055 53.033 53.050 0.064 0.000 0.952 131 N CB 1.832 40.395 38.487 0.127 0.000 1.081 131 N HN 0.559 nan 8.380 nan 0.000 0.480 132 V N 2.484 122.320 119.914 -0.129 0.000 2.988 132 V HA 0.099 4.215 4.120 -0.008 0.000 0.223 132 V C 1.249 177.291 176.094 -0.088 0.000 1.144 132 V CA 0.513 62.729 62.300 -0.140 0.000 1.242 132 V CB 0.022 31.722 31.823 -0.206 0.000 1.073 132 V HN 0.569 nan 8.190 nan 0.000 0.508 133 N N 0.864 119.516 118.700 -0.080 0.000 2.197 133 N HA 0.088 4.824 4.740 -0.008 0.000 0.201 133 N C 0.208 175.716 175.510 -0.004 0.000 1.148 133 N CA -0.069 52.957 53.050 -0.039 0.000 0.883 133 N CB 0.059 38.520 38.487 -0.043 0.000 1.012 133 N HN 0.642 nan 8.380 nan 0.000 0.507 134 N N 1.380 120.090 118.700 0.018 0.000 2.444 134 N HA 0.018 4.753 4.740 -0.008 0.000 0.255 134 N C 0.065 175.610 175.510 0.058 0.000 1.255 134 N CA 0.094 53.189 53.050 0.075 0.000 0.933 134 N CB 1.099 39.703 38.487 0.194 0.000 1.143 134 N HN -0.265 nan 8.380 nan 0.000 0.453 135 K N 0.315 120.743 120.400 0.048 0.000 2.258 135 K HA 0.260 4.575 4.320 -0.008 0.000 0.264 135 K C 0.179 176.787 176.600 0.013 0.000 1.007 135 K CA -0.494 55.806 56.287 0.020 0.000 0.941 135 K CB 0.856 33.360 32.500 0.008 0.000 0.966 135 K HN 0.600 nan 8.250 nan 0.000 0.480 136 V N -0.986 118.922 119.914 -0.012 0.000 3.074 136 V HA 0.625 4.740 4.120 -0.008 0.000 0.314 136 V C -2.433 173.620 176.094 -0.069 0.000 1.117 136 V CA -2.264 60.007 62.300 -0.047 0.000 1.014 136 V CB 1.217 33.021 31.823 -0.033 0.000 1.057 136 V HN 0.545 nan 8.190 nan 0.000 0.438 137 P HA 0.246 nan 4.420 nan 0.000 0.271 137 P C -0.539 176.723 177.300 -0.064 0.000 1.233 137 P CA -0.311 62.728 63.100 -0.101 0.000 0.789 137 P CB 0.179 31.790 31.700 -0.147 0.000 0.951 138 N N 0.528 119.200 118.700 -0.047 0.000 2.454 138 N HA 0.205 4.941 4.740 -0.008 0.000 0.254 138 N C 1.455 176.952 175.510 -0.021 0.000 1.228 138 N CA 1.416 54.450 53.050 -0.027 0.000 0.900 138 N CB 0.443 38.918 38.487 -0.020 0.000 1.089 138 N HN 0.773 nan 8.380 nan 0.000 0.449 139 G N -0.356 108.441 108.800 -0.006 0.000 2.268 139 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.240 139 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.240 139 G C 0.270 175.178 174.900 0.012 0.000 1.010 139 G CA 0.360 45.465 45.100 0.008 0.000 0.618 139 G HN 0.913 nan 8.290 nan 0.000 0.516 140 A N -0.908 121.908 122.820 -0.007 0.000 2.239 140 A HA 0.935 5.250 4.320 -0.008 0.000 0.303 140 A C 0.457 178.047 177.584 0.011 0.000 1.114 140 A CA 1.090 53.125 52.037 -0.003 0.000 0.871 140 A CB 1.287 20.258 19.000 -0.047 0.000 1.201 140 A HN 1.389 nan 8.150 nan 0.000 0.506 141 T N -1.834 112.735 114.554 0.025 0.000 2.681 141 T HA 0.687 5.032 4.350 -0.008 0.000 0.296 141 T C -0.840 173.880 174.700 0.034 0.000 1.157 141 T CA 0.248 62.365 62.100 0.029 0.000 1.025 141 T CB 1.133 70.024 68.868 0.039 0.000 1.441 141 T HN 1.963 nan 8.240 nan 0.000 0.504 142 S N -0.046 115.670 115.700 0.027 0.000 2.625 142 S HA 0.437 4.902 4.470 -0.008 0.000 0.271 142 S C 1.074 175.677 174.600 0.004 0.000 1.161 142 S CA -0.824 57.387 58.200 0.018 0.000 0.820 142 S CB 0.981 64.189 63.200 0.012 0.000 1.137 142 S HN 0.721 nan 8.310 nan 0.000 0.470 143 M N 1.358 120.945 119.600 -0.022 0.000 2.080 143 M HA -0.104 4.372 4.480 -0.008 0.000 0.260 143 M C 2.355 178.645 176.300 -0.017 0.000 1.068 143 M CA 2.075 57.355 55.300 -0.034 0.000 1.109 143 M CB -0.622 31.915 32.600 -0.105 0.000 1.342 143 M HN 0.898 nan 8.290 nan 0.000 0.405 144 K N 1.092 121.478 120.400 -0.024 0.000 2.044 144 K HA -0.191 4.124 4.320 -0.008 0.000 0.210 144 K C 1.796 178.399 176.600 0.004 0.000 1.049 144 K CA 1.525 57.806 56.287 -0.010 0.000 0.927 144 K CB -0.246 32.245 32.500 -0.014 0.000 0.713 144 K HN 0.299 nan 8.250 nan 0.000 0.443 145 L N 0.885 122.112 121.223 0.006 0.000 2.046 145 L HA -0.183 4.152 4.340 -0.008 0.000 0.208 145 L C 2.574 179.454 176.870 0.016 0.000 1.077 145 L CA 1.153 55.999 54.840 0.011 0.000 0.747 145 L CB -0.395 41.672 42.059 0.013 0.000 0.896 145 L HN 0.259 nan 8.230 nan 0.000 0.432 146 E N 0.076 120.288 120.200 0.020 0.000 2.106 146 E HA -0.142 4.203 4.350 -0.008 0.000 0.192 146 E C 2.244 178.862 176.600 0.029 0.000 0.984 146 E CA 1.141 57.557 56.400 0.027 0.000 0.806 146 E CB -0.082 29.638 29.700 0.033 0.000 0.750 146 E HN 0.511 nan 8.360 nan 0.000 0.458 147 L N -0.900 120.341 121.223 0.030 0.000 2.477 147 L HA 0.150 4.485 4.340 -0.008 0.000 0.220 147 L C 1.488 178.375 176.870 0.029 0.000 1.106 147 L CA 0.526 55.388 54.840 0.037 0.000 0.851 147 L CB 0.028 42.118 42.059 0.051 0.000 0.994 147 L HN 0.249 nan 8.230 nan 0.000 0.462 148 G N 0.455 109.267 108.800 0.021 0.000 2.176 148 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.253 148 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.253 148 G C 0.230 175.139 174.900 0.016 0.000 0.979 148 G CA 0.298 45.408 45.100 0.017 0.000 0.641 148 G HN 0.513 nan 8.290 nan 0.000 0.530 149 S N -1.510 114.201 115.700 0.018 0.000 2.588 149 S HA 0.674 5.139 4.470 -0.008 0.000 0.269 149 S C -0.715 173.892 174.600 0.012 0.000 1.157 149 S CA -0.615 57.594 58.200 0.016 0.000 0.824 149 S CB 2.008 65.222 63.200 0.022 0.000 1.126 149 S HN 0.342 nan 8.310 nan 0.000 0.464 150 E N 0.062 120.266 120.200 0.006 0.000 2.392 150 E HA 0.515 4.860 4.350 -0.008 0.000 0.256 150 E C -0.884 175.714 176.600 -0.003 0.000 1.145 150 E CA -0.630 55.766 56.400 -0.006 0.000 0.929 150 E CB 1.027 30.722 29.700 -0.009 0.000 0.998 150 E HN 0.458 nan 8.360 nan 0.000 0.442 151 V N 2.830 122.723 119.914 -0.034 0.000 2.487 151 V HA 0.222 4.337 4.120 -0.008 0.000 0.298 151 V C -2.372 173.688 176.094 -0.058 0.000 1.028 151 V CA -2.128 60.146 62.300 -0.043 0.000 0.860 151 V CB 1.474 33.201 31.823 -0.160 0.000 0.991 151 V HN 0.587 nan 8.190 nan 0.000 0.427 152 P HA -0.002 nan 4.420 nan 0.000 0.257 152 P C 0.704 177.980 177.300 -0.039 0.000 1.189 152 P CA 0.068 63.168 63.100 0.000 0.000 0.780 152 P CB 0.464 32.196 31.700 0.054 0.000 0.772 153 L N 5.316 126.501 121.223 -0.063 0.000 2.079 153 L HA -0.173 4.162 4.340 -0.008 0.000 0.210 153 L C 1.734 178.588 176.870 -0.026 0.000 1.081 153 L CA 1.833 56.623 54.840 -0.084 0.000 0.752 153 L CB -0.883 41.116 42.059 -0.100 0.000 0.896 153 L HN 0.370 nan 8.230 nan 0.000 0.433 154 L N -1.371 119.847 121.223 -0.008 0.000 2.093 154 L HA -0.143 4.192 4.340 -0.008 0.000 0.208 154 L C 2.454 179.405 176.870 0.134 0.000 1.085 154 L CA 1.634 56.504 54.840 0.049 0.000 0.755 154 L CB -1.010 41.052 42.059 0.004 0.000 0.904 154 L HN 0.326 nan 8.230 nan 0.000 0.435 155 S N -0.793 114.976 115.700 0.114 0.000 2.368 155 S HA -0.123 4.342 4.470 -0.008 0.000 0.224 155 S C 2.064 176.794 174.600 0.216 0.000 1.029 155 S CA 1.149 59.468 58.200 0.199 0.000 0.988 155 S CB -0.087 63.286 63.200 0.290 0.000 0.838 155 S HN 0.285 nan 8.310 nan 0.000 0.462 156 V N 1.358 121.287 119.914 0.026 0.000 2.343 156 V HA -0.158 3.957 4.120 -0.008 0.000 0.247 156 V C 1.863 177.970 176.094 0.022 0.000 1.051 156 V CA 1.777 64.005 62.300 -0.120 0.000 1.036 156 V CB -0.761 30.875 31.823 -0.312 0.000 0.654 156 V HN 0.484 nan 8.190 nan 0.000 0.451 157 F N 1.441 121.351 119.950 -0.068 0.000 2.069 157 F HA -0.202 4.319 4.527 -0.010 0.000 0.298 157 F C 2.661 178.457 175.800 -0.007 0.000 1.113 157 F CA 1.894 59.866 58.000 -0.046 0.000 1.214 157 F CB -0.343 38.627 39.000 -0.049 0.000 0.978 157 F HN -0.053 nan 8.300 nan 0.000 0.474 158 R N -0.380 120.164 120.500 0.074 0.000 2.091 158 R HA -0.181 4.155 4.340 -0.008 0.000 0.238 158 R C 2.603 178.861 176.300 -0.071 0.000 1.136 158 R CA 1.497 57.583 56.100 -0.024 0.000 0.959 158 R CB -1.015 29.342 30.300 0.096 0.000 0.856 158 R HN 0.370 nan 8.270 nan 0.000 0.437 159 S N 1.030 116.742 115.700 0.021 0.000 2.348 159 S HA -0.144 4.321 4.470 -0.008 0.000 0.221 159 S C 1.934 176.517 174.600 -0.028 0.000 1.033 159 S CA 1.159 59.388 58.200 0.049 0.000 1.010 159 S CB -0.198 63.133 63.200 0.219 0.000 0.891 159 S HN 0.222 nan 8.310 nan 0.000 0.442 160 L N 1.810 122.984 121.223 -0.081 0.000 2.017 160 L HA 0.014 4.350 4.340 -0.008 0.000 0.208 160 L C 2.115 178.875 176.870 -0.183 0.000 1.073 160 L CA 1.729 56.497 54.840 -0.120 0.000 0.745 160 L CB -0.793 41.182 42.059 -0.139 0.000 0.894 160 L HN 0.333 nan 8.230 nan 0.000 0.432 161 I N -0.550 119.818 120.570 -0.336 0.000 2.286 161 I HA -0.257 3.908 4.170 -0.008 0.000 0.248 161 I C 2.328 178.341 176.117 -0.174 0.000 1.115 161 I CA 1.612 62.712 61.300 -0.332 0.000 1.392 161 I CB -1.820 35.841 38.000 -0.564 0.000 1.065 161 I HN 0.315 nan 8.210 nan 0.000 0.418 162 T N 1.169 115.644 114.554 -0.133 0.000 2.777 162 T HA -0.096 4.249 4.350 -0.008 0.000 0.266 162 T C 1.741 176.420 174.700 -0.035 0.000 1.040 162 T CA 1.102 63.165 62.100 -0.062 0.000 1.141 162 T CB -0.175 68.670 68.868 -0.038 0.000 0.868 162 T HN 0.279 nan 8.240 nan 0.000 0.444 163 N N 1.247 119.926 118.700 -0.036 0.000 2.188 163 N HA 0.060 4.795 4.740 -0.008 0.000 0.184 163 N C 1.829 177.334 175.510 -0.007 0.000 1.018 163 N CA 0.747 53.789 53.050 -0.013 0.000 0.858 163 N CB -0.344 38.139 38.487 -0.007 0.000 0.989 163 N HN 0.360 nan 8.380 nan 0.000 0.426 164 L N 0.419 121.622 121.223 -0.034 0.000 2.156 164 L HA -0.126 4.209 4.340 -0.008 0.000 0.208 164 L C 1.981 178.868 176.870 0.028 0.000 1.095 164 L CA 0.898 55.724 54.840 -0.024 0.000 0.770 164 L CB -0.314 41.696 42.059 -0.081 0.000 0.914 164 L HN 0.049 nan 8.230 nan 0.000 0.439 165 D N 0.079 120.489 120.400 0.018 0.000 2.117 165 D HA -0.227 4.408 4.640 -0.008 0.000 0.197 165 D C 2.280 178.642 176.300 0.102 0.000 0.987 165 D CA 1.049 55.089 54.000 0.067 0.000 0.829 165 D CB 0.176 40.993 40.800 0.029 0.000 0.961 165 D HN -0.087 nan 8.370 nan 0.000 0.460 166 R N 0.119 120.657 120.500 0.063 0.000 2.066 166 R HA 0.055 4.390 4.340 -0.008 0.000 0.232 166 R C 2.354 178.702 176.300 0.079 0.000 1.131 166 R CA 1.150 57.285 56.100 0.058 0.000 0.955 166 R CB -0.923 29.399 30.300 0.035 0.000 0.851 166 R HN 0.282 nan 8.270 nan 0.000 0.432 167 L N -0.622 120.652 121.223 0.085 0.000 2.042 167 L HA -0.224 4.111 4.340 -0.008 0.000 0.210 167 L C 2.252 179.226 176.870 0.173 0.000 1.076 167 L CA 1.689 56.593 54.840 0.106 0.000 0.749 167 L CB -0.655 41.450 42.059 0.077 0.000 0.893 167 L HN 0.231 nan 8.230 nan 0.000 0.432 168 Y N 0.483 120.810 120.300 0.045 0.000 2.200 168 Y HA -0.218 4.327 4.550 -0.008 0.000 0.290 168 Y C 2.331 178.318 175.900 0.144 0.000 1.137 168 Y CA 1.336 59.486 58.100 0.084 0.000 1.163 168 Y CB -0.262 38.212 38.460 0.024 0.000 0.988 168 Y HN -0.007 nan 8.280 nan 0.000 0.518 169 L N 0.015 121.264 121.223 0.043 0.000 2.042 169 L HA -0.292 4.043 4.340 -0.008 0.000 0.210 169 L C 2.083 178.925 176.870 -0.047 0.000 1.076 169 L CA 1.567 56.379 54.840 -0.046 0.000 0.749 169 L CB -0.629 41.442 42.059 0.020 0.000 0.893 169 L HN 0.237 nan 8.230 nan 0.000 0.432 170 N N -0.419 118.293 118.700 0.021 0.000 2.244 170 N HA -0.183 4.552 4.740 -0.008 0.000 0.183 170 N C 1.652 177.184 175.510 0.036 0.000 1.016 170 N CA 1.016 54.081 53.050 0.026 0.000 0.866 170 N CB -0.303 38.216 38.487 0.053 0.000 0.980 170 N HN 0.231 nan 8.380 nan 0.000 0.430 171 F N 1.687 121.582 119.950 -0.091 0.000 2.186 171 F HA 0.000 4.522 4.527 -0.008 0.000 0.299 171 F C 1.935 177.648 175.800 -0.146 0.000 1.090 171 F CA 0.932 58.881 58.000 -0.086 0.000 1.307 171 F CB -0.226 38.745 39.000 -0.049 0.000 1.019 171 F HN -0.077 nan 8.300 nan 0.000 0.489 172 L N 0.115 121.196 121.223 -0.238 0.000 2.083 172 L HA -0.216 4.119 4.340 -0.008 0.000 0.209 172 L C 2.334 179.059 176.870 -0.242 0.000 1.083 172 L CA 1.498 56.150 54.840 -0.312 0.000 0.752 172 L CB -0.693 41.185 42.059 -0.302 0.000 0.899 172 L HN 0.091 nan 8.230 nan 0.000 0.433 173 K N -0.475 119.823 120.400 -0.170 0.000 2.155 173 K HA -0.059 4.256 4.320 -0.008 0.000 0.203 173 K C 0.471 176.993 176.600 -0.131 0.000 1.052 173 K CA 0.656 56.871 56.287 -0.120 0.000 0.948 173 K CB 0.025 32.481 32.500 -0.073 0.000 0.728 173 K HN 0.110 nan 8.250 nan 0.000 0.448 174 N N -0.895 117.705 118.700 -0.167 0.000 3.049 174 N HA 0.104 4.839 4.740 -0.008 0.000 0.241 174 N C -2.740 172.650 175.510 -0.200 0.000 1.323 174 N CA -1.183 51.775 53.050 -0.154 0.000 0.824 174 N CB 1.312 39.755 38.487 -0.074 0.000 1.557 174 N HN -0.286 nan 8.380 nan 0.000 0.612 175 P HA -0.097 nan 4.420 nan 0.000 0.217 175 P C 1.356 178.648 177.300 -0.013 0.000 1.148 175 P CA 1.122 63.937 63.100 -0.476 0.000 0.834 175 P CB 0.331 31.700 31.700 -0.551 0.000 0.783 176 M N -1.265 118.335 119.600 -0.001 0.000 2.419 176 M HA -0.065 4.410 4.480 -0.008 0.000 0.264 176 M C 1.185 177.532 176.300 0.078 0.000 1.082 176 M CA 1.291 56.632 55.300 0.069 0.000 1.119 176 M CB -1.074 31.554 32.600 0.047 0.000 1.398 176 M HN -0.198 nan 8.290 nan 0.000 0.453 177 D N -0.197 120.237 120.400 0.058 0.000 2.221 177 D HA -0.155 4.480 4.640 -0.008 0.000 0.204 177 D C 1.830 178.184 176.300 0.090 0.000 0.982 177 D CA 0.969 55.005 54.000 0.060 0.000 0.857 177 D CB -0.252 40.573 40.800 0.042 0.000 0.934 177 D HN 0.311 nan 8.370 nan 0.000 0.475 178 I N 0.668 121.328 120.570 0.151 0.000 2.454 178 I HA -0.176 3.989 4.170 -0.008 0.000 0.254 178 I C 2.012 178.196 176.117 0.111 0.000 1.156 178 I CA 0.779 62.177 61.300 0.163 0.000 1.433 178 I CB -0.086 38.073 38.000 0.265 0.000 1.082 178 I HN -0.038 nan 8.210 nan 0.000 0.432 179 L N 0.404 121.692 121.223 0.108 0.000 2.083 179 L HA -0.239 4.096 4.340 -0.008 0.000 0.209 179 L C 2.412 179.285 176.870 0.005 0.000 1.083 179 L CA 1.676 56.544 54.840 0.047 0.000 0.752 179 L CB -1.051 41.054 42.059 0.076 0.000 0.899 179 L HN 0.474 nan 8.230 nan 0.000 0.433 180 N N 0.982 119.696 118.700 0.023 0.000 2.104 180 N HA -0.199 4.536 4.740 -0.008 0.000 0.190 180 N C 1.937 177.447 175.510 -0.001 0.000 1.024 180 N CA 1.381 54.437 53.050 0.010 0.000 0.853 180 N CB 0.029 38.527 38.487 0.018 0.000 1.008 180 N HN 0.341 nan 8.380 nan 0.000 0.424 181 L N 0.623 121.850 121.223 0.008 0.000 2.109 181 L HA -0.078 4.258 4.340 -0.008 0.000 0.207 181 L C 2.522 179.375 176.870 -0.028 0.000 1.086 181 L CA 0.494 55.335 54.840 0.002 0.000 0.760 181 L CB -0.280 41.792 42.059 0.022 0.000 0.910 181 L HN 0.006 nan 8.230 nan 0.000 0.437 182 V N -0.115 119.760 119.914 -0.064 0.000 2.295 182 V HA -0.265 3.850 4.120 -0.008 0.000 0.246 182 V C 2.597 178.602 176.094 -0.148 0.000 1.049 182 V CA 1.672 63.874 62.300 -0.164 0.000 1.024 182 V CB -0.650 30.941 31.823 -0.387 0.000 0.648 182 V HN 0.400 nan 8.190 nan 0.000 0.447 183 R N 0.152 120.584 120.500 -0.113 0.000 2.083 183 R HA -0.184 4.151 4.340 -0.008 0.000 0.237 183 R C 2.068 178.341 176.300 -0.046 0.000 1.137 183 R CA 1.873 57.928 56.100 -0.076 0.000 0.951 183 R CB -0.516 29.755 30.300 -0.048 0.000 0.851 183 R HN 0.521 nan 8.270 nan 0.000 0.434 184 D N -0.043 120.338 120.400 -0.032 0.000 2.310 184 D HA -0.079 4.556 4.640 -0.008 0.000 0.212 184 D C 0.780 177.073 176.300 -0.012 0.000 0.965 184 D CA 0.939 54.930 54.000 -0.015 0.000 0.879 184 D CB -0.064 40.732 40.800 -0.007 0.000 0.921 184 D HN 0.242 nan 8.370 nan 0.000 0.510 185 N N -0.248 118.439 118.700 -0.022 0.000 2.177 185 N HA 0.081 4.817 4.740 -0.008 0.000 0.218 185 N C 0.102 175.602 175.510 -0.017 0.000 1.182 185 N CA -0.102 52.940 53.050 -0.012 0.000 0.882 185 N CB 1.337 39.819 38.487 -0.008 0.000 1.052 185 N HN 0.227 nan 8.380 nan 0.000 0.519 186 M N 0.984 120.566 119.600 -0.031 0.000 2.423 186 M HA 0.398 4.874 4.480 -0.008 0.000 0.335 186 M C -0.569 175.726 176.300 -0.009 0.000 1.177 186 M CA -0.507 54.777 55.300 -0.026 0.000 1.038 186 M CB 1.551 34.121 32.600 -0.050 0.000 1.641 186 M HN -0.153 nan 8.290 nan 0.000 0.455 187 I N 6.142 126.708 120.570 -0.007 0.000 2.372 187 I HA 0.113 4.278 4.170 -0.008 0.000 0.298 187 I C -0.756 175.359 176.117 -0.004 0.000 1.137 187 I CA 0.146 61.441 61.300 -0.008 0.000 1.314 187 I CB -0.486 37.474 38.000 -0.068 0.000 1.444 187 I HN 0.599 nan 8.210 nan 0.000 0.541 188 L N 4.036 125.260 121.223 0.002 0.000 2.257 188 L HA 0.680 5.016 4.340 -0.008 0.000 0.257 188 L C 1.149 178.021 176.870 0.004 0.000 1.033 188 L CA -0.794 54.041 54.840 -0.009 0.000 0.835 188 L CB 1.548 43.595 42.059 -0.020 0.000 1.398 188 L HN 0.646 nan 8.230 nan 0.000 0.429 189 G N 0.240 109.037 108.800 -0.005 0.000 2.153 189 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.252 189 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.252 189 G C -0.520 174.387 174.900 0.013 0.000 0.994 189 G CA 0.469 45.571 45.100 0.003 0.000 0.698 189 G HN 0.461 nan 8.290 nan 0.000 0.521 190 V N -1.020 118.901 119.914 0.012 0.000 3.141 190 V HA 0.818 4.934 4.120 -0.008 0.000 0.312 190 V C 0.500 176.598 176.094 0.007 0.000 1.157 190 V CA -1.322 60.993 62.300 0.025 0.000 1.041 190 V CB 1.833 33.693 31.823 0.061 0.000 1.071 190 V HN 0.384 nan 8.190 nan 0.000 0.441 191 R N 1.019 121.527 120.500 0.013 0.000 2.441 191 R HA 0.668 5.003 4.340 -0.008 0.000 0.284 191 R C -0.901 175.389 176.300 -0.016 0.000 1.070 191 R CA 0.036 56.133 56.100 -0.005 0.000 1.047 191 R CB 1.468 31.770 30.300 0.003 0.000 1.016 191 R HN 0.776 nan 8.270 nan 0.000 0.477 192 V N -0.423 119.458 119.914 -0.056 0.000 3.159 192 V HA 0.580 4.695 4.120 -0.008 0.000 0.308 192 V C -1.335 174.680 176.094 -0.132 0.000 1.190 192 V CA -1.066 61.186 62.300 -0.079 0.000 1.037 192 V CB 2.095 33.859 31.823 -0.097 0.000 1.060 192 V HN 0.744 nan 8.190 nan 0.000 0.437 193 K N 2.453 122.776 120.400 -0.129 0.000 2.483 193 K HA 0.600 4.915 4.320 -0.008 0.000 0.256 193 K C -1.384 175.095 176.600 -0.202 0.000 0.961 193 K CA -0.716 55.471 56.287 -0.167 0.000 0.873 193 K CB 1.303 33.753 32.500 -0.083 0.000 1.107 193 K HN 0.719 nan 8.250 nan 0.000 0.432 194 I N 5.333 125.672 120.570 -0.385 0.000 2.396 194 I HA 0.340 4.505 4.170 -0.008 0.000 0.292 194 I C 0.038 176.054 176.117 -0.168 0.000 0.999 194 I CA -0.712 60.388 61.300 -0.333 0.000 1.310 194 I CB 1.051 38.676 38.000 -0.624 0.000 1.404 194 I HN 0.635 nan 8.210 nan 0.000 0.496 201 E N -0.145 120.042 120.200 -0.021 0.000 2.433 201 E HA 0.779 5.124 4.350 -0.008 0.000 0.273 201 E C -0.537 176.067 176.600 0.007 0.000 0.950 201 E CA -0.971 55.356 56.400 -0.121 0.000 0.796 201 E CB 2.799 32.470 29.700 -0.048 0.000 1.330 201 E HN 1.206 nan 8.360 nan 0.000 0.455 202 G N 0.226 109.004 108.800 -0.037 0.000 2.344 202 G HA2 0.196 4.151 3.960 -0.008 0.000 0.282 202 G HA3 0.196 4.151 3.960 -0.008 0.000 0.282 202 G C -1.737 173.151 174.900 -0.019 0.000 1.281 202 G CA -0.902 44.205 45.100 0.012 0.000 0.877 202 G HN 0.263 nan 8.290 nan 0.000 0.494 203 I N 1.692 122.259 120.570 -0.006 0.000 2.331 203 I HA 0.533 4.698 4.170 -0.008 0.000 0.292 203 I C 1.027 177.122 176.117 -0.036 0.000 0.998 203 I CA -0.672 60.618 61.300 -0.017 0.000 1.267 203 I CB 0.977 38.973 38.000 -0.006 0.000 1.386 203 I HN 0.784 nan 8.210 nan 0.000 0.476 204 A N 6.766 129.555 122.820 -0.052 0.000 2.797 204 A HA 0.168 4.483 4.320 -0.008 0.000 0.296 204 A C 1.276 178.824 177.584 -0.060 0.000 1.580 204 A CA -0.250 51.739 52.037 -0.081 0.000 1.277 204 A CB -0.349 18.600 19.000 -0.085 0.000 1.101 204 A HN 0.720 nan 8.150 nan 0.000 0.562 205 E N 0.929 121.096 120.200 -0.056 0.000 2.015 205 E HA -0.060 4.285 4.350 -0.008 0.000 0.191 205 E C 0.271 176.845 176.600 -0.044 0.000 0.991 205 E CA 1.380 57.756 56.400 -0.039 0.000 0.802 205 E CB 0.136 29.819 29.700 -0.029 0.000 0.759 205 E HN 0.853 nan 8.360 nan 0.000 0.447 206 D N -1.821 118.542 120.400 -0.062 0.000 2.992 206 D HA 0.285 4.920 4.640 -0.008 0.000 0.349 206 D C -1.433 174.822 176.300 -0.076 0.000 1.393 206 D CA -0.548 53.418 54.000 -0.057 0.000 0.887 206 D CB 0.683 41.464 40.800 -0.031 0.000 1.447 206 D HN -0.002 nan 8.370 nan 0.000 0.524 207 I N -1.099 119.446 120.570 -0.042 0.000 2.828 207 I HA 0.707 4.872 4.170 -0.008 0.000 0.302 207 I C -0.891 175.253 176.117 0.044 0.000 1.101 207 I CA -0.907 60.389 61.300 -0.007 0.000 1.031 207 I CB 2.065 40.080 38.000 0.025 0.000 1.231 207 I HN 0.344 nan 8.210 nan 0.000 0.427 208 D N 2.636 123.093 120.400 0.095 0.000 2.506 208 D HA 0.109 4.744 4.640 -0.008 0.000 0.272 208 D C 0.804 177.204 176.300 0.167 0.000 1.214 208 D CA -0.215 53.855 54.000 0.118 0.000 1.067 208 D CB 0.404 41.283 40.800 0.132 0.000 1.117 208 D HN 0.723 nan 8.370 nan 0.000 0.578 209 D N -0.774 119.727 120.400 0.168 0.000 2.221 209 D HA -0.240 4.395 4.640 -0.008 0.000 0.204 209 D C 1.501 177.971 176.300 0.283 0.000 0.982 209 D CA 0.750 54.862 54.000 0.187 0.000 0.857 209 D CB -0.341 40.547 40.800 0.147 0.000 0.934 209 D HN 0.342 nan 8.370 nan 0.000 0.475 210 F N 1.138 121.174 119.950 0.144 0.000 2.416 210 F HA 0.261 4.783 4.527 -0.008 0.000 0.296 210 F C 1.832 177.784 175.800 0.254 0.000 1.099 210 F CA 1.251 59.351 58.000 0.166 0.000 1.427 210 F CB 0.388 39.468 39.000 0.135 0.000 1.079 210 F HN 0.221 nan 8.300 nan 0.000 0.536 211 G N 1.078 110.033 108.800 0.257 0.000 2.192 211 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.193 211 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.193 211 G C 0.430 175.621 174.900 0.486 0.000 0.999 211 G CA -0.247 45.096 45.100 0.405 0.000 0.659 211 G HN 0.366 nan 8.290 nan 0.000 0.503 212 R N -0.343 120.362 120.500 0.342 0.000 2.643 212 R HA 0.444 4.779 4.340 -0.008 0.000 0.270 212 R C 0.228 176.518 176.300 -0.016 0.000 1.061 212 R CA -0.469 55.796 56.100 0.274 0.000 1.107 212 R CB 0.635 31.089 30.300 0.256 0.000 0.999 212 R HN 0.198 nan 8.270 nan 0.000 0.460 213 L N 4.637 125.555 121.223 -0.507 0.000 2.315 213 L HA 0.230 4.565 4.340 -0.008 0.000 0.283 213 L C -0.503 176.153 176.870 -0.356 0.000 1.089 213 L CA 0.343 54.732 54.840 -0.751 0.000 0.833 213 L CB 0.559 41.691 42.059 -1.545 0.000 1.170 213 L HN 0.479 nan 8.230 nan 0.000 0.442 214 I N 6.763 127.212 120.570 -0.202 0.000 2.347 214 I HA 0.181 4.347 4.170 -0.008 0.000 0.294 214 I C -0.309 175.754 176.117 -0.090 0.000 1.090 214 I CA -0.109 61.130 61.300 -0.101 0.000 1.314 214 I CB 0.220 38.188 38.000 -0.053 0.000 1.423 214 I HN 0.378 nan 8.210 nan 0.000 0.503 215 I N 6.658 127.203 120.570 -0.041 0.000 2.354 215 I HA 0.372 4.537 4.170 -0.008 0.000 0.292 215 I C 0.385 176.534 176.117 0.053 0.000 0.989 215 I CA -0.653 60.653 61.300 0.011 0.000 1.188 215 I CB 1.333 39.391 38.000 0.096 0.000 1.342 215 I HN 0.441 nan 8.210 nan 0.000 0.457 216 R N 5.800 126.318 120.500 0.030 0.000 2.349 216 R HA 0.543 4.878 4.340 -0.008 0.000 0.299 216 R C -0.600 175.734 176.300 0.057 0.000 1.027 216 R CA -0.746 55.373 56.100 0.031 0.000 0.958 216 R CB 1.259 31.566 30.300 0.011 0.000 1.047 216 R HN 0.519 nan 8.270 nan 0.000 0.468 217 L N 2.839 124.095 121.223 0.054 0.000 2.325 217 L HA 0.141 4.476 4.340 -0.008 0.000 0.279 217 L C 1.364 178.256 176.870 0.038 0.000 1.054 217 L CA -0.504 54.377 54.840 0.067 0.000 0.804 217 L CB 1.340 43.429 42.059 0.050 0.000 1.200 217 L HN 0.643 nan 8.230 nan 0.000 0.436 218 D N -0.221 120.203 120.400 0.039 0.000 2.220 218 D HA -0.232 4.403 4.640 -0.008 0.000 0.198 218 D C 1.231 177.541 176.300 0.017 0.000 1.001 218 D CA 1.574 55.589 54.000 0.025 0.000 0.875 218 D CB -0.233 40.582 40.800 0.025 0.000 0.921 218 D HN 0.475 nan 8.370 nan 0.000 0.454 219 S N -1.169 114.541 115.700 0.017 0.000 2.815 219 S HA 0.446 4.911 4.470 -0.008 0.000 0.254 219 S C 1.524 176.127 174.600 0.004 0.000 1.197 219 S CA -0.302 57.904 58.200 0.009 0.000 1.216 219 S CB -0.537 62.667 63.200 0.006 0.000 0.871 219 S HN 0.640 nan 8.310 nan 0.000 0.473 220 G N 0.435 109.239 108.800 0.006 0.000 2.296 220 G HA2 -0.274 3.681 3.960 -0.008 0.000 0.282 220 G HA3 -0.274 3.681 3.960 -0.008 0.000 0.282 220 G C -0.150 174.748 174.900 -0.003 0.000 1.014 220 G CA 0.605 45.706 45.100 0.002 0.000 0.812 220 G HN 0.657 nan 8.290 nan 0.000 0.508 221 E N -1.641 118.557 120.200 -0.004 0.000 2.249 221 E HA 0.645 4.990 4.350 -0.008 0.000 0.263 221 E C -0.259 176.332 176.600 -0.014 0.000 0.950 221 E CA -0.993 55.398 56.400 -0.015 0.000 0.827 221 E CB 2.254 31.936 29.700 -0.030 0.000 1.220 221 E HN 0.072 nan 8.360 nan 0.000 0.411 222 V N 1.733 121.631 119.914 -0.026 0.000 2.581 222 V HA 0.454 4.569 4.120 -0.008 0.000 0.303 222 V C -0.570 175.492 176.094 -0.053 0.000 1.041 222 V CA -0.657 61.629 62.300 -0.024 0.000 0.907 222 V CB 1.668 33.480 31.823 -0.019 0.000 0.994 222 V HN 0.509 nan 8.190 nan 0.000 0.442 223 K N 3.122 123.495 120.400 -0.045 0.000 2.565 223 K HA 0.493 4.808 4.320 -0.008 0.000 0.249 223 K C -1.095 175.488 176.600 -0.028 0.000 0.958 223 K CA -0.445 55.780 56.287 -0.103 0.000 0.806 223 K CB 1.500 33.818 32.500 -0.303 0.000 1.194 223 K HN 0.615 nan 8.250 nan 0.000 0.434 224 K N 2.487 122.864 120.400 -0.039 0.000 2.211 224 K HA 0.452 4.767 4.320 -0.008 0.000 0.275 224 K C -0.801 175.781 176.600 -0.031 0.000 1.024 224 K CA -0.880 55.391 56.287 -0.026 0.000 0.887 224 K CB 1.697 34.203 32.500 0.010 0.000 1.084 224 K HN 0.216 nan 8.250 nan 0.000 0.463 225 V N 4.753 124.608 119.914 -0.099 0.000 2.532 225 V HA 0.303 4.418 4.120 -0.008 0.000 0.295 225 V C 0.646 176.748 176.094 0.013 0.000 1.041 225 V CA -0.431 61.790 62.300 -0.131 0.000 0.926 225 V CB 1.503 33.172 31.823 -0.257 0.000 0.992 225 V HN 0.850 nan 8.190 nan 0.000 0.457 226 I N 3.268 123.929 120.570 0.151 0.000 4.624 226 I HA 0.310 4.475 4.170 -0.008 0.000 0.327 226 I C -0.308 176.132 176.117 0.539 0.000 1.295 226 I CA -0.051 61.520 61.300 0.451 0.000 1.267 226 I CB 0.752 39.031 38.000 0.464 0.000 1.249 226 I HN 0.763 nan 8.210 nan 0.000 0.440 227 Y N -0.355 120.175 120.300 0.384 0.000 2.588 227 Y HA 0.849 5.394 4.550 -0.008 0.000 0.343 227 Y C -0.267 175.799 175.900 0.276 0.000 1.065 227 Y CA -0.638 57.625 58.100 0.272 0.000 1.038 227 Y CB 0.769 39.328 38.460 0.165 0.000 1.297 227 Y HN 0.068 nan 8.280 nan 0.000 0.467 228 G N 1.094 110.119 108.800 0.375 0.000 2.459 228 G HA2 0.158 4.113 3.960 -0.008 0.000 0.685 228 G HA3 0.158 4.113 3.960 -0.008 0.000 0.685 228 G C -2.198 172.834 174.900 0.220 0.000 1.303 228 G CA -1.072 44.184 45.100 0.261 0.000 0.907 228 G HN 0.784 nan 8.290 nan 0.000 0.632 229 D N -0.622 119.867 120.400 0.148 0.000 2.210 229 D HA 0.535 5.170 4.640 -0.008 0.000 0.249 229 D C 0.438 176.797 176.300 0.098 0.000 1.078 229 D CA -0.082 53.989 54.000 0.117 0.000 0.875 229 D CB 1.946 42.794 40.800 0.080 0.000 1.175 229 D HN 0.406 nan 8.370 nan 0.000 0.440 230 V N 1.542 121.527 119.914 0.118 0.000 2.547 230 V HA 0.665 4.780 4.120 -0.008 0.000 0.299 230 V C 0.215 176.329 176.094 0.034 0.000 1.040 230 V CA -0.402 61.944 62.300 0.077 0.000 0.913 230 V CB 1.661 33.579 31.823 0.159 0.000 0.992 230 V HN 0.560 nan 8.190 nan 0.000 0.449 231 S N 0.000 115.699 115.700 -0.002 0.000 2.498 231 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 231 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 231 S CB 0.000 63.202 63.200 0.003 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517