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 2ia8_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYENYIGYG PELVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTELK NSGYEGPWGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLENG ITFPKDAPSP FIFKTLEEQG L 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.702 176.870 -0.279 0.000 1.165 4 L CA 0.000 54.722 54.840 -0.196 0.000 0.813 4 L CB 0.000 41.917 42.059 -0.237 0.000 0.961 5 V N 1.896 121.624 119.914 -0.310 0.000 2.459 5 V HA 0.604 4.726 4.120 0.002 0.000 0.295 5 V C -0.732 175.089 176.094 -0.456 0.000 1.029 5 V CA -0.309 61.802 62.300 -0.314 0.000 0.874 5 V CB 1.662 33.380 31.823 -0.175 0.000 0.985 5 V HN 0.816 nan 8.190 nan 0.000 0.438 6 H N 3.255 122.093 119.070 -0.387 0.000 2.718 6 H HA 0.439 4.997 4.556 0.002 0.000 0.295 6 H C -0.585 174.356 175.328 -0.645 0.000 1.051 6 H CA -0.442 55.126 56.048 -0.800 0.000 1.260 6 H CB 1.688 30.568 29.762 -1.469 0.000 1.403 6 H HN 0.376 nan 8.280 nan 0.000 0.488 7 V N 2.573 122.349 119.914 -0.231 0.000 2.432 7 V HA 0.293 4.414 4.120 0.002 0.000 0.275 7 V C 0.971 177.077 176.094 0.020 0.000 1.043 7 V CA -0.959 61.266 62.300 -0.124 0.000 0.925 7 V CB 0.926 32.725 31.823 -0.040 0.000 0.985 7 V HN 0.868 nan 8.190 nan 0.000 0.466 8 A N 4.174 126.940 122.820 -0.091 0.000 2.546 8 A HA 0.362 4.683 4.320 0.002 0.000 0.243 8 A C 0.559 178.196 177.584 0.089 0.000 1.063 8 A CA 0.408 52.454 52.037 0.015 0.000 0.757 8 A CB 0.176 19.118 19.000 -0.096 0.000 0.991 8 A HN 0.820 nan 8.150 nan 0.000 0.503 9 S N 2.357 118.126 115.700 0.115 0.000 2.640 9 S HA 0.437 4.908 4.470 0.002 0.000 0.320 9 S C -0.386 174.290 174.600 0.126 0.000 1.097 9 S CA -0.604 57.662 58.200 0.110 0.000 1.092 9 S CB 0.479 63.746 63.200 0.111 0.000 0.988 9 S HN 0.700 nan 8.310 nan 0.000 0.470 10 V N 5.237 125.236 119.914 0.141 0.000 2.540 10 V HA 0.064 4.186 4.120 0.002 0.000 0.297 10 V C 0.516 176.741 176.094 0.219 0.000 1.024 10 V CA -0.093 62.328 62.300 0.201 0.000 1.105 10 V CB -0.050 31.892 31.823 0.198 0.000 0.938 10 V HN 0.812 nan 8.190 nan 0.000 0.482 11 E N 4.075 124.464 120.200 0.314 0.000 2.529 11 E HA -0.007 4.344 4.350 0.002 0.000 0.259 11 E C 0.154 176.847 176.600 0.156 0.000 0.966 11 E CA 0.186 56.754 56.400 0.281 0.000 0.937 11 E CB 0.075 30.056 29.700 0.469 0.000 0.923 11 E HN 0.546 nan 8.360 nan 0.000 0.468 12 K N 2.420 122.882 120.400 0.103 0.000 2.404 12 K HA -0.002 4.320 4.320 0.002 0.000 0.271 12 K C 1.093 177.674 176.600 -0.031 0.000 1.130 12 K CA 0.739 57.051 56.287 0.043 0.000 1.181 12 K CB -0.408 32.114 32.500 0.037 0.000 0.840 12 K HN 0.844 nan 8.250 nan 0.000 0.483 13 G N 2.092 110.881 108.800 -0.020 0.000 2.168 13 G HA2 -0.282 3.680 3.960 0.002 0.000 0.263 13 G HA3 -0.282 3.680 3.960 0.002 0.000 0.263 13 G C -0.138 174.691 174.900 -0.118 0.000 0.977 13 G CA -0.145 44.919 45.100 -0.061 0.000 0.659 13 G HN 0.473 nan 8.290 nan 0.000 0.533 14 R N 0.405 120.840 120.500 -0.108 0.000 2.500 14 R HA 0.791 5.133 4.340 0.002 0.000 0.277 14 R C 0.618 176.967 176.300 0.081 0.000 1.026 14 R CA 0.364 56.338 56.100 -0.210 0.000 1.058 14 R CB 1.478 31.515 30.300 -0.439 0.000 1.078 14 R HN 0.698 nan 8.270 nan 0.000 0.509 15 S N -0.084 115.643 115.700 0.046 0.000 2.998 15 S HA 0.173 4.645 4.470 0.002 0.000 0.321 15 S C 0.765 175.446 174.600 0.134 0.000 1.171 15 S CA -0.727 57.610 58.200 0.228 0.000 0.882 15 S CB 0.354 63.640 63.200 0.144 0.000 1.301 15 S HN 0.631 nan 8.310 nan 0.000 0.629 16 Y N 1.496 121.657 120.300 -0.233 0.000 2.081 16 Y HA -0.142 4.410 4.550 0.002 0.000 0.280 16 Y C 2.303 178.132 175.900 -0.119 0.000 1.163 16 Y CA 2.655 60.423 58.100 -0.553 0.000 1.135 16 Y CB -0.593 37.583 38.460 -0.472 0.000 0.970 16 Y HN 0.752 nan 8.280 nan 0.000 0.498 17 E N 0.572 120.757 120.200 -0.025 0.000 2.160 17 E HA -0.197 4.154 4.350 0.002 0.000 0.195 17 E C 1.837 178.344 176.600 -0.155 0.000 0.991 17 E CA 1.607 57.949 56.400 -0.097 0.000 0.810 17 E CB -0.322 29.381 29.700 0.004 0.000 0.742 17 E HN 0.624 nan 8.360 nan 0.000 0.466 18 D N -0.777 119.503 120.400 -0.201 0.000 2.117 18 D HA -0.152 4.489 4.640 0.002 0.000 0.197 18 D C 1.547 177.677 176.300 -0.283 0.000 0.987 18 D CA 0.948 54.758 54.000 -0.316 0.000 0.829 18 D CB -0.163 40.210 40.800 -0.711 0.000 0.961 18 D HN 0.269 nan 8.370 nan 0.000 0.460 19 F N 0.887 120.806 119.950 -0.052 0.000 2.293 19 F HA -0.051 4.477 4.527 0.002 0.000 0.297 19 F C 2.631 178.092 175.800 -0.565 0.000 1.089 19 F CA 0.405 58.304 58.000 -0.169 0.000 1.377 19 F CB -0.381 38.699 39.000 0.134 0.000 1.051 19 F HN -0.159 nan 8.300 nan 0.000 0.511 20 Q N 1.143 120.740 119.800 -0.338 0.000 2.170 20 Q HA -0.168 4.173 4.340 0.002 0.000 0.203 20 Q C 1.842 177.677 176.000 -0.275 0.000 0.976 20 Q CA 1.700 57.250 55.803 -0.421 0.000 0.858 20 Q CB -0.192 28.322 28.738 -0.373 0.000 0.907 20 Q HN 0.284 nan 8.270 nan 0.000 0.433 21 K N -0.731 119.530 120.400 -0.232 0.000 2.057 21 K HA -0.101 4.221 4.320 0.002 0.000 0.207 21 K C 2.042 178.425 176.600 -0.362 0.000 1.049 21 K CA 1.310 57.498 56.287 -0.165 0.000 0.931 21 K CB -0.354 32.129 32.500 -0.028 0.000 0.714 21 K HN 0.194 nan 8.250 nan 0.000 0.440 22 V N 0.641 120.137 119.914 -0.696 0.000 2.358 22 V HA -0.254 3.868 4.120 0.002 0.000 0.246 22 V C 1.983 177.779 176.094 -0.497 0.000 1.047 22 V CA 1.529 63.283 62.300 -0.911 0.000 1.035 22 V CB -0.432 30.783 31.823 -1.012 0.000 0.658 22 V HN 0.332 nan 8.190 nan 0.000 0.452 23 Y N 1.945 121.863 120.300 -0.636 0.000 2.069 23 Y HA -0.335 4.217 4.550 0.002 0.000 0.278 23 Y C 2.333 178.045 175.900 -0.313 0.000 1.175 23 Y CA 2.668 60.434 58.100 -0.557 0.000 1.134 23 Y CB -0.729 37.265 38.460 -0.777 0.000 0.965 23 Y HN 0.449 nan 8.280 nan 0.000 0.498 24 N N -0.257 118.431 118.700 -0.020 0.000 2.120 24 N HA -0.213 4.528 4.740 0.002 0.000 0.188 24 N C 1.982 177.454 175.510 -0.063 0.000 1.024 24 N CA 0.804 53.858 53.050 0.007 0.000 0.852 24 N CB -0.359 38.149 38.487 0.034 0.000 1.003 24 N HN 0.501 nan 8.380 nan 0.000 0.424 25 A N 1.338 124.118 122.820 -0.067 0.000 1.908 25 A HA -0.126 4.196 4.320 0.002 0.000 0.218 25 A C 2.106 179.632 177.584 -0.097 0.000 1.181 25 A CA 1.102 53.123 52.037 -0.025 0.000 0.627 25 A CB -0.582 18.495 19.000 0.129 0.000 0.818 25 A HN 0.197 nan 8.150 nan 0.000 0.445 26 I N -0.411 120.066 120.570 -0.155 0.000 2.252 26 I HA -0.230 3.941 4.170 0.002 0.000 0.245 26 I C 2.940 179.016 176.117 -0.068 0.000 1.102 26 I CA 1.005 62.250 61.300 -0.092 0.000 1.385 26 I CB -0.312 37.588 38.000 -0.166 0.000 1.064 26 I HN 0.336 nan 8.210 nan 0.000 0.414 27 A N 0.775 123.466 122.820 -0.216 0.000 1.933 27 A HA -0.123 4.199 4.320 0.002 0.000 0.218 27 A C 2.276 179.833 177.584 -0.044 0.000 1.175 27 A CA 1.354 53.285 52.037 -0.177 0.000 0.628 27 A CB -0.772 18.068 19.000 -0.266 0.000 0.814 27 A HN 0.383 nan 8.150 nan 0.000 0.444 28 L N -1.037 120.163 121.223 -0.039 0.000 2.217 28 L HA -0.094 4.247 4.340 0.002 0.000 0.211 28 L C 2.530 179.394 176.870 -0.009 0.000 1.107 28 L CA 1.516 56.349 54.840 -0.012 0.000 0.783 28 L CB -0.239 41.809 42.059 -0.017 0.000 0.919 28 L HN 0.401 nan 8.230 nan 0.000 0.442 29 K N 0.427 120.809 120.400 -0.029 0.000 2.155 29 K HA -0.091 4.230 4.320 0.002 0.000 0.203 29 K C 2.120 178.824 176.600 0.173 0.000 1.052 29 K CA 0.711 56.953 56.287 -0.074 0.000 0.948 29 K CB 0.082 32.311 32.500 -0.450 0.000 0.728 29 K HN 0.212 nan 8.250 nan 0.000 0.448 30 L N 0.359 121.755 121.223 0.288 0.000 2.042 30 L HA -0.219 4.122 4.340 0.002 0.000 0.210 30 L C 2.672 179.638 176.870 0.160 0.000 1.076 30 L CA 1.363 56.341 54.840 0.229 0.000 0.749 30 L CB -0.354 41.757 42.059 0.086 0.000 0.893 30 L HN 0.187 nan 8.230 nan 0.000 0.432 31 R N 0.271 120.835 120.500 0.106 0.000 2.070 31 R HA -0.223 4.118 4.340 0.002 0.000 0.233 31 R C 2.297 178.653 176.300 0.093 0.000 1.137 31 R CA 1.802 57.957 56.100 0.092 0.000 0.945 31 R CB -0.220 30.117 30.300 0.063 0.000 0.845 31 R HN 0.315 nan 8.270 nan 0.000 0.430 32 E N -0.342 119.897 120.200 0.065 0.000 2.118 32 E HA -0.189 4.163 4.350 0.002 0.000 0.195 32 E C 0.145 176.787 176.600 0.070 0.000 0.992 32 E CA 1.577 58.003 56.400 0.043 0.000 0.804 32 E CB 0.096 29.788 29.700 -0.014 0.000 0.741 32 E HN 0.310 nan 8.360 nan 0.000 0.458 33 D N 0.383 120.859 120.400 0.127 0.000 2.525 33 D HA -0.025 4.617 4.640 0.002 0.000 0.229 33 D C 0.126 176.561 176.300 0.225 0.000 1.202 33 D CA 0.143 54.260 54.000 0.195 0.000 0.828 33 D CB 0.306 41.280 40.800 0.291 0.000 1.008 33 D HN 0.305 nan 8.370 nan 0.000 0.493 34 D N -0.021 120.466 120.400 0.144 0.000 2.384 34 D HA -0.184 4.457 4.640 0.002 0.000 0.222 34 D C 1.495 177.734 176.300 -0.101 0.000 0.976 34 D CA 0.590 54.659 54.000 0.116 0.000 0.915 34 D CB -0.408 40.493 40.800 0.168 0.000 0.896 34 D HN 0.240 nan 8.370 nan 0.000 0.523 35 E N -0.871 119.151 120.200 -0.296 0.000 2.435 35 E HA -0.087 4.264 4.350 0.002 0.000 0.195 35 E C 0.659 176.986 176.600 -0.456 0.000 1.029 35 E CA -0.508 55.346 56.400 -0.910 0.000 0.865 35 E CB -1.753 27.572 29.700 -0.625 0.000 0.833 35 E HN 0.628 nan 8.360 nan 0.000 0.510 36 Y N 2.502 122.643 120.300 -0.265 0.000 2.811 36 Y HA -0.016 4.535 4.550 0.002 0.000 0.334 36 Y C 0.606 176.360 175.900 -0.243 0.000 1.247 36 Y CA 0.902 58.854 58.100 -0.248 0.000 1.526 36 Y CB 0.070 38.291 38.460 -0.398 0.000 1.284 36 Y HN 0.253 nan 8.280 nan 0.000 0.586 37 E N 4.437 124.198 120.200 -0.732 0.000 2.210 37 E HA -0.527 3.824 4.350 0.002 0.000 0.201 37 E C -0.058 176.396 176.600 -0.243 0.000 1.339 37 E CA 0.961 57.018 56.400 -0.572 0.000 0.699 37 E CB -1.519 27.736 29.700 -0.742 0.000 1.126 37 E HN 0.925 nan 8.360 nan 0.000 0.355 38 N N -0.337 118.267 118.700 -0.159 0.000 2.699 38 N HA -0.299 4.443 4.740 0.002 0.000 0.256 38 N C -0.564 175.054 175.510 0.180 0.000 0.993 38 N CA 1.101 54.166 53.050 0.025 0.000 0.759 38 N CB -0.809 37.711 38.487 0.055 0.000 0.906 38 N HN 0.594 nan 8.380 nan 0.000 0.541 39 Y N -3.689 116.602 120.300 -0.016 0.000 4.786 39 Y HA -0.298 4.253 4.550 0.002 0.000 0.243 39 Y C 1.193 177.103 175.900 0.017 0.000 1.027 39 Y CA 0.578 58.690 58.100 0.020 0.000 2.052 39 Y CB -1.543 36.932 38.460 0.026 0.000 1.578 39 Y HN 0.304 nan 8.280 nan 0.000 0.655 40 I N -0.393 120.214 120.570 0.061 0.000 2.286 40 I HA -0.032 4.139 4.170 0.002 0.000 0.248 40 I C 1.978 178.138 176.117 0.072 0.000 1.115 40 I CA 2.086 63.415 61.300 0.050 0.000 1.392 40 I CB -1.387 36.607 38.000 -0.009 0.000 1.065 40 I HN 0.541 nan 8.210 nan 0.000 0.418 41 G N -0.525 108.314 108.800 0.066 0.000 2.782 41 G HA2 -0.319 3.642 3.960 0.002 0.000 0.228 41 G HA3 -0.319 3.642 3.960 0.002 0.000 0.228 41 G C 0.116 175.098 174.900 0.137 0.000 1.372 41 G CA 0.117 45.297 45.100 0.134 0.000 0.862 41 G HN 0.208 nan 8.290 nan 0.000 0.547 42 Y N 1.730 122.035 120.300 0.008 0.000 2.466 42 Y HA 0.284 4.835 4.550 0.002 0.000 0.272 42 Y C 2.702 178.475 175.900 -0.212 0.000 1.169 42 Y CA 1.487 59.471 58.100 -0.192 0.000 1.285 42 Y CB 0.225 38.302 38.460 -0.639 0.000 1.078 42 Y HN 0.773 nan 8.280 nan 0.000 0.523 43 G N 1.444 110.246 108.800 0.003 0.000 2.480 43 G HA2 -0.240 3.721 3.960 0.002 0.000 0.216 43 G HA3 -0.240 3.721 3.960 0.002 0.000 0.216 43 G C -0.566 174.334 174.900 0.001 0.000 1.200 43 G CA 0.874 45.959 45.100 -0.025 0.000 0.782 43 G HN 0.262 nan 8.290 nan 0.000 0.554 44 P HA -0.032 nan 4.420 nan 0.000 0.215 44 P C 1.582 178.917 177.300 0.058 0.000 1.153 44 P CA 1.387 64.518 63.100 0.051 0.000 0.853 44 P CB 0.030 31.771 31.700 0.068 0.000 0.788 45 E N -0.507 119.723 120.200 0.050 0.000 2.110 45 E HA -0.133 4.219 4.350 0.002 0.000 0.193 45 E C 1.851 178.463 176.600 0.019 0.000 0.988 45 E CA 0.741 57.172 56.400 0.051 0.000 0.804 45 E CB -0.462 29.283 29.700 0.076 0.000 0.745 45 E HN 0.168 nan 8.360 nan 0.000 0.458 46 L N -0.051 121.160 121.223 -0.020 0.000 2.156 46 L HA -0.127 4.214 4.340 0.002 0.000 0.208 46 L C 2.339 179.248 176.870 0.065 0.000 1.095 46 L CA 0.400 55.222 54.840 -0.031 0.000 0.770 46 L CB -0.150 41.838 42.059 -0.117 0.000 0.914 46 L HN 0.096 nan 8.230 nan 0.000 0.439 47 V N -0.204 119.764 119.914 0.091 0.000 2.358 47 V HA -0.248 3.874 4.120 0.002 0.000 0.246 47 V C 2.638 178.900 176.094 0.280 0.000 1.047 47 V CA 1.610 64.029 62.300 0.198 0.000 1.035 47 V CB -0.597 31.285 31.823 0.098 0.000 0.658 47 V HN 0.429 nan 8.190 nan 0.000 0.452 48 R N -0.306 120.309 120.500 0.192 0.000 2.081 48 R HA -0.126 4.216 4.340 0.002 0.000 0.235 48 R C 2.387 178.711 176.300 0.040 0.000 1.131 48 R CA 1.477 57.698 56.100 0.202 0.000 0.960 48 R CB -0.283 30.057 30.300 0.066 0.000 0.856 48 R HN 0.427 nan 8.270 nan 0.000 0.436 49 L N 0.224 121.423 121.223 -0.040 0.000 1.989 49 L HA -0.191 4.150 4.340 0.002 0.000 0.211 49 L C 2.466 179.291 176.870 -0.076 0.000 1.071 49 L CA 1.759 56.494 54.840 -0.175 0.000 0.749 49 L CB -0.609 41.334 42.059 -0.194 0.000 0.890 49 L HN 0.367 nan 8.230 nan 0.000 0.431 50 A N -0.269 122.611 122.820 0.100 0.000 1.940 50 A HA -0.294 4.027 4.320 0.002 0.000 0.219 50 A C 2.149 179.885 177.584 0.253 0.000 1.176 50 A CA 1.755 53.897 52.037 0.175 0.000 0.631 50 A CB -1.122 18.039 19.000 0.268 0.000 0.814 50 A HN 0.819 nan 8.150 nan 0.000 0.446 51 W N -0.281 121.143 121.300 0.208 0.000 2.418 51 W HA -0.188 4.474 4.660 0.002 0.000 0.292 51 W C 1.631 178.333 176.519 0.305 0.000 1.213 51 W CA 1.670 59.179 57.345 0.272 0.000 1.283 51 W CB -0.438 29.245 29.460 0.372 0.000 1.119 51 W HN 0.495 nan 8.180 nan 0.000 0.542 52 H N 0.817 119.715 119.070 -0.286 0.000 2.462 52 H HA -0.041 4.516 4.556 0.003 0.000 0.292 52 H C 1.886 177.086 175.328 -0.213 0.000 1.049 52 H CA 1.754 57.523 56.048 -0.464 0.000 1.334 52 H CB -0.385 29.195 29.762 -0.303 0.000 1.404 52 H HN 0.129 nan 8.280 nan 0.000 0.544 53 I N -0.473 120.081 120.570 -0.026 0.000 2.761 53 I HA -0.106 4.065 4.170 0.002 0.000 0.261 53 I C 1.924 178.091 176.117 0.083 0.000 1.198 53 I CA 0.899 62.216 61.300 0.028 0.000 1.482 53 I CB -0.024 37.974 38.000 -0.004 0.000 1.100 53 I HN 0.030 nan 8.210 nan 0.000 0.445 54 S N -0.069 115.682 115.700 0.085 0.000 2.470 54 S HA 0.107 4.578 4.470 0.002 0.000 0.222 54 S C 2.080 176.770 174.600 0.151 0.000 1.024 54 S CA 0.663 58.931 58.200 0.114 0.000 0.931 54 S CB -0.252 63.015 63.200 0.112 0.000 0.791 54 S HN 0.505 nan 8.310 nan 0.000 0.513 55 G N 2.089 110.920 108.800 0.052 0.000 2.776 55 G HA2 -0.100 3.861 3.960 0.002 0.000 0.209 55 G HA3 -0.100 3.861 3.960 0.002 0.000 0.209 55 G C 1.322 176.227 174.900 0.009 0.000 1.145 55 G CA 1.248 46.339 45.100 -0.015 0.000 0.791 55 G HN 0.605 nan 8.290 nan 0.000 0.530 56 T N -3.656 110.924 114.554 0.043 0.000 3.148 56 T HA -0.014 4.338 4.350 0.002 0.000 0.253 56 T C 0.846 175.637 174.700 0.152 0.000 1.134 56 T CA -0.602 61.539 62.100 0.069 0.000 1.051 56 T CB -0.076 68.839 68.868 0.079 0.000 0.959 56 T HN 0.193 nan 8.240 nan 0.000 0.525 57 W N 3.009 124.307 121.300 -0.003 0.000 2.193 57 W HA 0.393 5.054 4.660 0.003 0.000 0.338 57 W C -0.507 175.980 176.519 -0.053 0.000 1.310 57 W CA -0.672 56.671 57.345 -0.004 0.000 1.243 57 W CB 0.330 29.797 29.460 0.012 0.000 1.165 57 W HN 0.013 nan 8.180 nan 0.000 0.566 58 D N 5.228 125.303 120.400 -0.542 0.000 2.440 58 D HA 0.069 4.710 4.640 0.002 0.000 0.239 58 D C 0.998 176.555 176.300 -1.240 0.000 1.084 58 D CA -0.320 53.269 54.000 -0.686 0.000 0.843 58 D CB 1.229 41.851 40.800 -0.297 0.000 1.097 58 D HN 0.599 nan 8.370 nan 0.000 0.531 59 K N 2.570 121.988 120.400 -1.636 0.000 2.280 59 K HA -0.151 4.170 4.320 0.002 0.000 0.202 59 K C 0.717 176.825 176.600 -0.819 0.000 1.047 59 K CA 1.138 56.453 56.287 -1.619 0.000 0.942 59 K CB -0.175 31.558 32.500 -1.279 0.000 0.739 59 K HN 0.426 nan 8.250 nan 0.000 0.457 60 H N 1.224 120.036 119.070 -0.431 0.000 2.495 60 H HA -0.046 4.511 4.556 0.003 0.000 0.287 60 H C 0.565 175.776 175.328 -0.195 0.000 1.033 60 H CA 1.375 57.275 56.048 -0.246 0.000 1.307 60 H CB 0.148 29.791 29.762 -0.198 0.000 1.401 60 H HN 0.663 nan 8.280 nan 0.000 0.555 61 D N -2.139 118.182 120.400 -0.130 0.000 2.516 61 D HA -0.012 4.630 4.640 0.002 0.000 0.241 61 D C -0.010 176.238 176.300 -0.087 0.000 1.246 61 D CA -0.247 53.703 54.000 -0.083 0.000 0.808 61 D CB -0.870 39.898 40.800 -0.052 0.000 1.147 61 D HN 0.306 nan 8.370 nan 0.000 0.527 62 N N 0.363 118.983 118.700 -0.134 0.000 2.741 62 N HA -0.200 4.541 4.740 0.002 0.000 0.251 62 N C -0.518 175.058 175.510 0.111 0.000 1.112 62 N CA 0.773 53.851 53.050 0.046 0.000 0.750 62 N CB -0.974 37.545 38.487 0.054 0.000 1.119 62 N HN 0.547 nan 8.380 nan 0.000 0.561 63 T N -2.269 112.296 114.554 0.018 0.000 2.828 63 T HA 0.587 4.939 4.350 0.002 0.000 0.290 63 T C 1.266 176.079 174.700 0.189 0.000 1.019 63 T CA 0.231 62.390 62.100 0.099 0.000 1.031 63 T CB 1.650 70.538 68.868 0.032 0.000 1.001 63 T HN 0.702 nan 8.240 nan 0.000 0.531 64 G N 0.081 109.007 108.800 0.211 0.000 2.601 64 G HA2 0.336 4.297 3.960 0.002 0.000 0.252 64 G HA3 0.336 4.297 3.960 0.002 0.000 0.252 64 G C 0.370 175.474 174.900 0.341 0.000 1.294 64 G CA 0.062 45.303 45.100 0.236 0.000 0.912 64 G HN 2.809 nan 8.290 nan 0.000 0.574 65 G N -2.994 105.995 108.800 0.314 0.000 2.707 65 G HA2 0.344 4.305 3.960 0.002 0.000 0.686 65 G HA3 0.344 4.305 3.960 0.002 0.000 0.686 65 G C 1.079 176.070 174.900 0.152 0.000 1.315 65 G CA 1.034 46.272 45.100 0.229 0.000 0.832 65 G HN 2.468 nan 8.290 nan 0.000 0.573 66 S N -0.890 114.859 115.700 0.083 0.000 2.481 66 S HA -0.069 4.403 4.470 0.002 0.000 0.231 66 S C 1.881 176.538 174.600 0.096 0.000 0.996 66 S CA 1.736 59.997 58.200 0.102 0.000 0.942 66 S CB -0.260 62.979 63.200 0.065 0.000 0.768 66 S HN 1.358 nan 8.310 nan 0.000 0.520 67 Y N 2.879 123.133 120.300 -0.077 0.000 2.114 67 Y HA -0.025 4.526 4.550 0.002 0.000 0.282 67 Y C 2.386 178.210 175.900 -0.127 0.000 1.165 67 Y CA 1.625 59.632 58.100 -0.155 0.000 1.148 67 Y CB -0.960 37.306 38.460 -0.324 0.000 0.972 67 Y HN 0.354 nan 8.280 nan 0.000 0.504 68 G N -1.465 107.339 108.800 0.007 0.000 2.744 68 G HA2 0.162 4.123 3.960 0.002 0.000 0.211 68 G HA3 0.162 4.123 3.960 0.002 0.000 0.211 68 G C 1.304 176.243 174.900 0.065 0.000 1.143 68 G CA 0.386 45.489 45.100 0.006 0.000 0.788 68 G HN 0.942 nan 8.290 nan 0.000 0.534 69 G N 0.131 108.994 108.800 0.104 0.000 2.198 69 G HA2 -0.319 3.643 3.960 0.002 0.000 0.260 69 G HA3 -0.319 3.643 3.960 0.002 0.000 0.260 69 G C 1.180 176.254 174.900 0.290 0.000 1.025 69 G CA 1.454 46.670 45.100 0.193 0.000 0.769 69 G HN 1.126 nan 8.290 nan 0.000 0.507 70 T N -3.407 111.323 114.554 0.294 0.000 3.113 70 T HA -0.018 4.334 4.350 0.002 0.000 0.263 70 T C 1.742 176.599 174.700 0.263 0.000 1.143 70 T CA 1.315 63.619 62.100 0.341 0.000 1.090 70 T CB -0.120 68.953 68.868 0.342 0.000 0.922 70 T HN 0.574 nan 8.240 nan 0.000 0.521 71 Y N 3.197 123.567 120.300 0.117 0.000 2.403 71 Y HA -0.139 4.413 4.550 0.003 0.000 0.291 71 Y C 2.528 178.366 175.900 -0.103 0.000 1.143 71 Y CA 1.273 59.327 58.100 -0.078 0.000 1.257 71 Y CB -0.242 38.001 38.460 -0.362 0.000 0.984 71 Y HN 0.271 nan 8.280 nan 0.000 0.550 72 R N -0.885 119.703 120.500 0.146 0.000 2.293 72 R HA -0.112 4.229 4.340 0.002 0.000 0.219 72 R C -0.511 175.778 176.300 -0.019 0.000 1.091 72 R CA 0.514 56.713 56.100 0.165 0.000 1.004 72 R CB -0.841 29.513 30.300 0.090 0.000 0.865 72 R HN 0.169 nan 8.270 nan 0.000 0.469 73 F N 2.441 122.455 119.950 0.107 0.000 2.385 73 F HA 0.242 4.771 4.527 0.003 0.000 0.336 73 F C 1.527 176.969 175.800 -0.597 0.000 1.100 73 F CA -1.473 56.474 58.000 -0.088 0.000 1.116 73 F CB 1.696 40.653 39.000 -0.073 0.000 1.166 73 F HN -0.117 nan 8.300 nan 0.000 0.511 74 K N 1.532 121.541 120.400 -0.652 0.000 2.209 74 K HA -0.202 4.119 4.320 0.002 0.000 0.204 74 K C 1.689 177.784 176.600 -0.842 0.000 1.048 74 K CA 1.693 57.041 56.287 -1.565 0.000 0.940 74 K CB -0.159 31.895 32.500 -0.744 0.000 0.729 74 K HN 0.622 nan 8.250 nan 0.000 0.451 75 K N 1.365 121.527 120.400 -0.396 0.000 2.074 75 K HA -0.239 4.083 4.320 0.002 0.000 0.209 75 K C 2.164 178.615 176.600 -0.249 0.000 1.048 75 K CA 2.069 58.208 56.287 -0.247 0.000 0.926 75 K CB 0.015 32.430 32.500 -0.141 0.000 0.713 75 K HN 0.428 nan 8.250 nan 0.000 0.444 76 E N -0.543 119.490 120.200 -0.278 0.000 2.140 76 E HA -0.093 4.259 4.350 0.002 0.000 0.191 76 E C 1.769 178.113 176.600 -0.427 0.000 0.973 76 E CA 0.527 56.777 56.400 -0.249 0.000 0.829 76 E CB -0.079 29.542 29.700 -0.131 0.000 0.781 76 E HN 0.431 nan 8.360 nan 0.000 0.466 77 F N 0.297 119.879 119.950 -0.614 0.000 2.502 77 F HA 0.164 4.693 4.527 0.003 0.000 0.298 77 F C 1.042 176.643 175.800 -0.333 0.000 1.111 77 F CA 0.575 58.061 58.000 -0.857 0.000 1.445 77 F CB -0.730 37.707 39.000 -0.939 0.000 1.081 77 F HN -0.095 nan 8.300 nan 0.000 0.558 78 N N 0.147 118.762 118.700 -0.142 0.000 2.314 78 N HA -0.066 4.675 4.740 0.002 0.000 0.200 78 N C -0.188 175.310 175.510 -0.021 0.000 1.135 78 N CA -0.156 52.893 53.050 -0.001 0.000 0.835 78 N CB -0.200 38.255 38.487 -0.054 0.000 0.989 78 N HN 0.128 nan 8.380 nan 0.000 0.478 79 D N 1.399 121.771 120.400 -0.047 0.000 2.533 79 D HA -0.024 4.618 4.640 0.002 0.000 0.236 79 D C -1.526 174.797 176.300 0.039 0.000 1.137 79 D CA -1.587 52.407 54.000 -0.010 0.000 0.867 79 D CB 1.111 41.904 40.800 -0.011 0.000 1.170 79 D HN 0.064 nan 8.370 nan 0.000 0.474 80 P HA -0.085 nan 4.420 nan 0.000 0.219 80 P C 1.051 178.403 177.300 0.087 0.000 1.146 80 P CA 0.856 63.991 63.100 0.059 0.000 0.808 80 P CB 0.259 31.986 31.700 0.044 0.000 0.779 81 S N -1.012 114.735 115.700 0.078 0.000 2.481 81 S HA -0.030 4.442 4.470 0.002 0.000 0.231 81 S C 1.361 176.094 174.600 0.222 0.000 0.996 81 S CA 0.752 59.015 58.200 0.105 0.000 0.942 81 S CB -0.654 62.541 63.200 -0.007 0.000 0.768 81 S HN 0.227 nan 8.310 nan 0.000 0.520 82 N N 1.481 120.310 118.700 0.215 0.000 2.270 82 N HA 0.268 5.010 4.740 0.002 0.000 0.198 82 N C 0.113 175.751 175.510 0.212 0.000 1.117 82 N CA -0.022 53.208 53.050 0.300 0.000 0.845 82 N CB 0.137 38.811 38.487 0.311 0.000 0.980 82 N HN 0.297 nan 8.380 nan 0.000 0.486 83 A N -0.014 122.906 122.820 0.167 0.000 2.546 83 A HA 0.442 4.764 4.320 0.002 0.000 0.243 83 A C 1.403 179.066 177.584 0.131 0.000 1.063 83 A CA 0.796 52.915 52.037 0.136 0.000 0.757 83 A CB -0.301 18.765 19.000 0.111 0.000 0.991 83 A HN 0.423 nan 8.150 nan 0.000 0.503 84 G N 1.079 109.953 108.800 0.124 0.000 2.159 84 G HA2 -0.197 3.765 3.960 0.002 0.000 0.227 84 G HA3 -0.197 3.765 3.960 0.002 0.000 0.227 84 G C 0.425 175.396 174.900 0.118 0.000 0.986 84 G CA 0.354 45.523 45.100 0.115 0.000 0.651 84 G HN 0.831 nan 8.290 nan 0.000 0.523 85 L N 1.101 122.400 121.223 0.127 0.000 2.664 85 L HA 0.136 4.478 4.340 0.002 0.000 0.233 85 L C 2.869 179.842 176.870 0.173 0.000 1.113 85 L CA 0.700 55.608 54.840 0.113 0.000 0.896 85 L CB -0.037 42.065 42.059 0.072 0.000 1.163 85 L HN 0.449 nan 8.230 nan 0.000 0.497 86 Q N 0.176 120.086 119.800 0.183 0.000 2.181 86 Q HA -0.208 4.134 4.340 0.002 0.000 0.205 86 Q C 1.041 177.162 176.000 0.201 0.000 0.980 86 Q CA 1.574 57.493 55.803 0.193 0.000 0.862 86 Q CB -0.501 28.317 28.738 0.134 0.000 0.905 86 Q HN 0.434 nan 8.270 nan 0.000 0.429 87 N N 1.344 120.161 118.700 0.196 0.000 2.188 87 N HA -0.066 4.675 4.740 0.002 0.000 0.184 87 N C 1.964 177.625 175.510 0.251 0.000 1.018 87 N CA 1.523 54.704 53.050 0.218 0.000 0.858 87 N CB -0.656 37.974 38.487 0.238 0.000 0.989 87 N HN 0.526 nan 8.380 nan 0.000 0.426 88 G N -0.137 108.802 108.800 0.231 0.000 2.408 88 G HA2 -0.211 3.751 3.960 0.002 0.000 0.217 88 G HA3 -0.211 3.751 3.960 0.002 0.000 0.217 88 G C 1.440 176.455 174.900 0.191 0.000 1.150 88 G CA 0.042 45.239 45.100 0.162 0.000 0.776 88 G HN 0.324 nan 8.290 nan 0.000 0.542 89 F N 0.899 120.860 119.950 0.019 0.000 2.102 89 F HA -0.006 4.522 4.527 0.002 0.000 0.298 89 F C 2.758 178.588 175.800 0.051 0.000 1.105 89 F CA 1.510 59.523 58.000 0.023 0.000 1.239 89 F CB 0.117 39.146 39.000 0.048 0.000 0.991 89 F HN 0.047 nan 8.300 nan 0.000 0.474 90 K N -0.443 119.954 120.400 -0.005 0.000 2.148 90 K HA -0.199 4.123 4.320 0.002 0.000 0.204 90 K C 1.893 178.418 176.600 -0.126 0.000 1.050 90 K CA 1.252 57.458 56.287 -0.136 0.000 0.942 90 K CB -0.357 32.112 32.500 -0.052 0.000 0.724 90 K HN 0.320 nan 8.250 nan 0.000 0.446 91 F N 1.214 121.008 119.950 -0.260 0.000 2.126 91 F HA -0.173 4.355 4.527 0.002 0.000 0.299 91 F C 1.442 177.082 175.800 -0.267 0.000 1.096 91 F CA 1.433 59.197 58.000 -0.394 0.000 1.255 91 F CB 0.005 38.599 39.000 -0.677 0.000 0.997 91 F HN -0.075 nan 8.300 nan 0.000 0.479 92 L N -0.417 120.841 121.223 0.058 0.000 2.375 92 L HA -0.034 4.307 4.340 0.002 0.000 0.215 92 L C 2.207 179.023 176.870 -0.089 0.000 1.108 92 L CA 0.539 55.395 54.840 0.028 0.000 0.830 92 L CB -0.604 41.571 42.059 0.193 0.000 0.959 92 L HN 0.108 nan 8.230 nan 0.000 0.457 93 E N 0.596 120.686 120.200 -0.184 0.000 2.086 93 E HA -0.247 4.104 4.350 0.002 0.000 0.200 93 E C -0.625 175.887 176.600 -0.147 0.000 1.012 93 E CA 1.692 57.969 56.400 -0.206 0.000 0.812 93 E CB -0.922 28.585 29.700 -0.322 0.000 0.743 93 E HN 0.451 nan 8.360 nan 0.000 0.453 94 P HA -0.125 nan 4.420 nan 0.000 0.216 94 P C 1.303 178.512 177.300 -0.153 0.000 1.153 94 P CA 1.094 64.085 63.100 -0.181 0.000 0.848 94 P CB -0.034 31.527 31.700 -0.231 0.000 0.787 95 I N -1.316 119.162 120.570 -0.153 0.000 2.248 95 I HA -0.311 3.861 4.170 0.002 0.000 0.248 95 I C 2.531 178.666 176.117 0.030 0.000 1.107 95 I CA 1.622 62.889 61.300 -0.054 0.000 1.373 95 I CB -0.790 37.164 38.000 -0.076 0.000 1.055 95 I HN 0.092 nan 8.210 nan 0.000 0.418 96 H N 0.824 119.817 119.070 -0.128 0.000 2.387 96 H HA -0.154 4.403 4.556 0.002 0.000 0.299 96 H C 2.307 177.535 175.328 -0.166 0.000 1.090 96 H CA 1.008 56.965 56.048 -0.153 0.000 1.332 96 H CB 0.273 29.940 29.762 -0.158 0.000 1.386 96 H HN 0.122 nan 8.280 nan 0.000 0.516 97 K N 0.668 121.029 120.400 -0.065 0.000 2.097 97 K HA -0.170 4.152 4.320 0.002 0.000 0.205 97 K C 2.059 178.545 176.600 -0.190 0.000 1.050 97 K CA 1.241 57.441 56.287 -0.145 0.000 0.938 97 K CB 0.000 32.413 32.500 -0.145 0.000 0.718 97 K HN 0.466 nan 8.250 nan 0.000 0.442 98 E N -0.673 119.379 120.200 -0.247 0.000 2.106 98 E HA -0.120 4.232 4.350 0.002 0.000 0.192 98 E C -0.302 175.845 176.600 -0.755 0.000 0.984 98 E CA 0.822 56.924 56.400 -0.496 0.000 0.806 98 E CB 0.192 29.549 29.700 -0.572 0.000 0.750 98 E HN 0.106 nan 8.360 nan 0.000 0.458 99 F N -0.161 119.646 119.950 -0.237 0.000 2.449 99 F HA 0.325 4.853 4.527 0.002 0.000 0.329 99 F C -2.099 173.373 175.800 -0.545 0.000 1.245 99 F CA -2.078 55.619 58.000 -0.505 0.000 1.193 99 F CB 1.600 40.119 39.000 -0.803 0.000 1.425 99 F HN -0.020 nan 8.300 nan 0.000 0.544 100 P HA -0.138 nan 4.420 nan 0.000 0.226 100 P C 1.615 178.910 177.300 -0.009 0.000 1.153 100 P CA 1.039 64.077 63.100 -0.103 0.000 0.777 100 P CB -0.082 31.576 31.700 -0.071 0.000 0.794 101 W N -0.822 120.540 121.300 0.104 0.000 2.519 101 W HA 0.117 4.778 4.660 0.002 0.000 0.266 101 W C 0.635 177.231 176.519 0.127 0.000 1.253 101 W CA -0.296 57.102 57.345 0.088 0.000 1.274 101 W CB -1.341 28.151 29.460 0.054 0.000 1.114 101 W HN -0.082 nan 8.180 nan 0.000 0.596 102 I N 3.678 124.043 120.570 -0.343 0.000 2.638 102 I HA 0.019 4.190 4.170 0.002 0.000 0.286 102 I C 1.155 177.300 176.117 0.047 0.000 1.088 102 I CA -0.017 61.185 61.300 -0.162 0.000 1.397 102 I CB 1.125 38.767 38.000 -0.598 0.000 1.414 102 I HN -0.100 nan 8.210 nan 0.000 0.566 103 S N 4.113 119.858 115.700 0.076 0.000 2.614 103 S HA 0.179 4.651 4.470 0.002 0.000 0.265 103 S C 0.938 175.422 174.600 -0.194 0.000 1.303 103 S CA -0.378 57.830 58.200 0.014 0.000 1.000 103 S CB 1.612 64.806 63.200 -0.010 0.000 0.935 103 S HN 0.717 nan 8.310 nan 0.000 0.551 104 S N 1.886 117.469 115.700 -0.195 0.000 2.355 104 S HA 0.009 4.480 4.470 0.002 0.000 0.222 104 S C 2.139 176.277 174.600 -0.771 0.000 1.031 104 S CA 1.176 59.031 58.200 -0.575 0.000 0.993 104 S CB -1.197 61.809 63.200 -0.323 0.000 0.859 104 S HN 0.962 nan 8.310 nan 0.000 0.453 105 G N 1.779 110.399 108.800 -0.299 0.000 2.422 105 G HA2 -0.225 3.737 3.960 0.002 0.000 0.218 105 G HA3 -0.225 3.737 3.960 0.002 0.000 0.218 105 G C 1.015 175.903 174.900 -0.019 0.000 1.146 105 G CA 1.033 46.080 45.100 -0.088 0.000 0.769 105 G HN 0.363 nan 8.290 nan 0.000 0.547 106 D N -0.022 120.376 120.400 -0.003 0.000 2.117 106 D HA -0.088 4.554 4.640 0.002 0.000 0.197 106 D C 2.371 178.756 176.300 0.142 0.000 0.987 106 D CA 0.513 54.676 54.000 0.272 0.000 0.829 106 D CB -0.332 40.696 40.800 0.381 0.000 0.961 106 D HN 0.234 nan 8.370 nan 0.000 0.460 107 L N -0.145 120.958 121.223 -0.199 0.000 2.017 107 L HA -0.090 4.251 4.340 0.002 0.000 0.208 107 L C 2.095 178.892 176.870 -0.122 0.000 1.073 107 L CA 1.544 56.196 54.840 -0.313 0.000 0.745 107 L CB -0.749 40.925 42.059 -0.641 0.000 0.894 107 L HN 0.019 nan 8.230 nan 0.000 0.432 108 F N -1.577 118.358 119.950 -0.024 0.000 2.146 108 F HA -0.184 4.344 4.527 0.002 0.000 0.298 108 F C 2.758 178.572 175.800 0.023 0.000 1.096 108 F CA 0.946 58.943 58.000 -0.005 0.000 1.275 108 F CB -0.682 38.313 39.000 -0.009 0.000 1.008 108 F HN 0.070 nan 8.300 nan 0.000 0.480 109 S N 0.501 116.361 115.700 0.265 0.000 2.368 109 S HA -0.165 4.306 4.470 0.002 0.000 0.224 109 S C 1.923 176.631 174.600 0.180 0.000 1.029 109 S CA 0.833 59.189 58.200 0.259 0.000 0.988 109 S CB -0.441 62.986 63.200 0.378 0.000 0.838 109 S HN 0.222 nan 8.310 nan 0.000 0.462 110 L N 1.800 123.018 121.223 -0.008 0.000 2.141 110 L HA 0.104 4.446 4.340 0.002 0.000 0.209 110 L C 2.175 178.912 176.870 -0.222 0.000 1.094 110 L CA 1.891 56.459 54.840 -0.453 0.000 0.763 110 L CB -1.321 40.259 42.059 -0.799 0.000 0.908 110 L HN 0.328 nan 8.230 nan 0.000 0.437 111 G N -0.825 107.921 108.800 -0.090 0.000 2.469 111 G HA2 -0.278 3.683 3.960 0.002 0.000 0.219 111 G HA3 -0.278 3.683 3.960 0.002 0.000 0.219 111 G C 1.519 176.417 174.900 -0.003 0.000 1.150 111 G CA 0.677 45.748 45.100 -0.049 0.000 0.763 111 G HN 0.575 nan 8.290 nan 0.000 0.561 112 G N 0.194 109.065 108.800 0.118 0.000 2.402 112 G HA2 -0.107 3.855 3.960 0.002 0.000 0.216 112 G HA3 -0.107 3.855 3.960 0.002 0.000 0.216 112 G C 1.795 176.866 174.900 0.285 0.000 1.162 112 G CA 1.172 46.435 45.100 0.272 0.000 0.777 112 G HN 0.329 nan 8.290 nan 0.000 0.539 113 V N 1.111 121.192 119.914 0.278 0.000 2.287 113 V HA -0.204 3.918 4.120 0.002 0.000 0.248 113 V C 3.183 179.347 176.094 0.117 0.000 1.053 113 V CA 2.432 64.882 62.300 0.250 0.000 1.027 113 V CB -1.015 30.948 31.823 0.234 0.000 0.646 113 V HN 0.396 nan 8.190 nan 0.000 0.447 114 T N 0.400 114.935 114.554 -0.031 0.000 2.708 114 T HA -0.184 4.168 4.350 0.002 0.000 0.266 114 T C 2.071 176.654 174.700 -0.195 0.000 1.037 114 T CA 1.661 63.598 62.100 -0.272 0.000 1.146 114 T CB -0.503 67.992 68.868 -0.622 0.000 0.865 114 T HN 0.577 nan 8.240 nan 0.000 0.435 115 A N 1.049 123.789 122.820 -0.133 0.000 1.883 115 A HA -0.085 4.236 4.320 0.002 0.000 0.217 115 A C 2.613 180.137 177.584 -0.101 0.000 1.186 115 A CA 1.601 53.576 52.037 -0.103 0.000 0.624 115 A CB -1.131 17.826 19.000 -0.073 0.000 0.822 115 A HN 0.354 nan 8.150 nan 0.000 0.444 116 V N 0.000 119.828 119.914 -0.145 0.000 2.343 116 V HA -0.322 3.799 4.120 0.002 0.000 0.247 116 V C 2.678 178.605 176.094 -0.279 0.000 1.051 116 V CA 2.305 64.398 62.300 -0.345 0.000 1.036 116 V CB -0.904 30.583 31.823 -0.560 0.000 0.654 116 V HN 0.644 nan 8.190 nan 0.000 0.451 117 Q N -0.689 119.040 119.800 -0.118 0.000 2.079 117 Q HA -0.171 4.171 4.340 0.002 0.000 0.200 117 Q C 2.271 178.286 176.000 0.024 0.000 0.974 117 Q CA 1.191 56.983 55.803 -0.018 0.000 0.840 117 Q CB -0.181 28.658 28.738 0.167 0.000 0.898 117 Q HN 0.583 nan 8.270 nan 0.000 0.430 118 E N 0.336 120.546 120.200 0.017 0.000 2.338 118 E HA -0.073 4.279 4.350 0.002 0.000 0.197 118 E C 1.282 177.897 176.600 0.024 0.000 1.007 118 E CA 0.782 57.195 56.400 0.021 0.000 0.849 118 E CB 0.034 29.713 29.700 -0.036 0.000 0.774 118 E HN 0.447 nan 8.360 nan 0.000 0.506 119 M N 0.052 119.656 119.600 0.006 0.000 2.571 119 M HA 0.052 4.534 4.480 0.002 0.000 0.235 119 M C -0.274 176.072 176.300 0.077 0.000 1.216 119 M CA 0.269 55.598 55.300 0.048 0.000 0.979 119 M CB 0.075 32.712 32.600 0.062 0.000 1.616 119 M HN -0.063 nan 8.290 nan 0.000 0.469 120 Q N -1.389 118.444 119.800 0.056 0.000 2.466 120 Q HA -0.122 4.220 4.340 0.002 0.000 0.248 120 Q C 0.459 176.520 176.000 0.101 0.000 0.791 120 Q CA 0.309 56.175 55.803 0.104 0.000 1.225 120 Q CB -2.177 26.652 28.738 0.151 0.000 1.418 120 Q HN 0.748 nan 8.270 nan 0.000 0.662 121 G N 1.128 109.846 108.800 -0.137 0.000 2.563 121 G HA2 0.526 4.488 3.960 0.002 0.000 0.283 121 G HA3 0.526 4.488 3.960 0.002 0.000 0.283 121 G C -2.178 172.383 174.900 -0.565 0.000 1.309 121 G CA -0.778 43.947 45.100 -0.625 0.000 1.022 121 G HN 0.023 nan 8.290 nan 0.000 0.501 122 P HA 0.161 nan 4.420 nan 0.000 0.272 122 P C -0.550 176.622 177.300 -0.213 0.000 1.230 122 P CA -0.372 62.499 63.100 -0.382 0.000 0.788 122 P CB 0.788 32.247 31.700 -0.402 0.000 0.949 123 K N 1.923 122.286 120.400 -0.062 0.000 2.401 123 K HA 0.258 4.580 4.320 0.002 0.000 0.278 123 K C 0.262 176.856 176.600 -0.009 0.000 1.018 123 K CA 0.091 56.370 56.287 -0.014 0.000 0.981 123 K CB 0.074 32.581 32.500 0.012 0.000 0.933 123 K HN 0.475 nan 8.250 nan 0.000 0.477 124 I N 5.490 126.089 120.570 0.048 0.000 2.411 124 I HA 0.192 4.364 4.170 0.002 0.000 0.284 124 I C -2.210 173.983 176.117 0.127 0.000 1.012 124 I CA -2.480 58.875 61.300 0.091 0.000 1.119 124 I CB 1.744 39.849 38.000 0.175 0.000 1.261 124 I HN 0.176 nan 8.210 nan 0.000 0.448 125 P HA -0.013 nan 4.420 nan 0.000 0.266 125 P C -1.246 176.125 177.300 0.117 0.000 1.195 125 P CA 0.163 63.281 63.100 0.031 0.000 0.768 125 P CB 0.461 32.122 31.700 -0.064 0.000 0.838 126 W N 3.889 125.132 121.300 -0.095 0.000 2.998 126 W HA 0.464 5.126 4.660 0.002 0.000 0.335 126 W C -1.051 175.362 176.519 -0.178 0.000 1.110 126 W CA -0.620 56.703 57.345 -0.036 0.000 1.230 126 W CB 1.735 31.324 29.460 0.215 0.000 1.405 126 W HN 0.207 nan 8.180 nan 0.000 0.493 127 R N 4.384 124.236 120.500 -1.079 0.000 2.562 127 R HA 0.588 4.929 4.340 0.002 0.000 0.298 127 R C -0.028 175.293 176.300 -1.631 0.000 0.961 127 R CA -0.726 54.665 56.100 -1.182 0.000 0.881 127 R CB 1.291 30.995 30.300 -0.993 0.000 1.159 127 R HN 0.677 nan 8.270 nan 0.000 0.450 128 C N -0.604 117.984 119.300 -1.187 0.000 2.365 128 C HA 0.878 5.340 4.460 0.002 0.000 0.374 128 C C 1.367 176.223 174.990 -0.224 0.000 1.318 128 C CA 0.515 59.070 59.018 -0.770 0.000 2.239 128 C CB 0.461 27.878 27.740 -0.538 0.000 2.144 128 C HN 1.050 nan 8.230 nan 0.000 0.581 129 G N 0.413 109.193 108.800 -0.033 0.000 2.168 129 G HA2 -0.130 3.831 3.960 0.002 0.000 0.197 129 G HA3 -0.130 3.831 3.960 0.002 0.000 0.197 129 G C 0.000 174.875 174.900 -0.042 0.000 0.997 129 G CA -0.106 45.020 45.100 0.043 0.000 0.658 129 G HN 1.000 nan 8.290 nan 0.000 0.513 130 R N -0.359 120.064 120.500 -0.129 0.000 2.679 130 R HA 0.470 4.811 4.340 0.002 0.000 0.268 130 R C -0.082 175.905 176.300 -0.521 0.000 1.044 130 R CA 0.237 56.089 56.100 -0.414 0.000 1.105 130 R CB 1.039 31.177 30.300 -0.271 0.000 0.989 130 R HN 0.123 nan 8.270 nan 0.000 0.447 131 V N 2.506 121.780 119.914 -1.066 0.000 2.577 131 V HA 0.096 4.218 4.120 0.002 0.000 0.303 131 V C -0.687 175.164 176.094 -0.405 0.000 1.042 131 V CA -1.048 60.938 62.300 -0.524 0.000 0.872 131 V CB 1.929 33.586 31.823 -0.276 0.000 0.998 131 V HN 0.685 nan 8.190 nan 0.000 0.423 132 D N 2.594 122.903 120.400 -0.151 0.000 2.488 132 D HA 0.304 4.945 4.640 0.002 0.000 0.238 132 D C 0.255 176.581 176.300 0.044 0.000 1.138 132 D CA 0.948 54.928 54.000 -0.032 0.000 0.873 132 D CB 0.781 41.600 40.800 0.032 0.000 1.183 132 D HN 0.568 nan 8.370 nan 0.000 0.458 133 T N 2.119 116.747 114.554 0.124 0.000 2.924 133 T HA 0.550 4.902 4.350 0.002 0.000 0.291 133 T C -2.373 172.481 174.700 0.256 0.000 1.045 133 T CA -1.399 60.806 62.100 0.175 0.000 1.015 133 T CB 1.907 70.876 68.868 0.168 0.000 1.103 133 T HN 0.170 nan 8.240 nan 0.000 0.496 134 P HA 0.274 nan 4.420 nan 0.000 0.275 134 P C 0.718 177.933 177.300 -0.141 0.000 1.266 134 P CA -0.314 62.855 63.100 0.116 0.000 0.793 134 P CB 0.688 32.413 31.700 0.041 0.000 1.074 135 E N 0.768 120.591 120.200 -0.628 0.000 2.097 135 E HA -0.276 4.075 4.350 0.002 0.000 0.196 135 E C 1.076 177.385 176.600 -0.485 0.000 1.000 135 E CA 2.107 57.802 56.400 -1.175 0.000 0.804 135 E CB -0.559 28.556 29.700 -0.974 0.000 0.740 135 E HN 0.491 nan 8.360 nan 0.000 0.454 136 D N -0.846 119.404 120.400 -0.252 0.000 2.378 136 D HA -0.136 4.505 4.640 0.002 0.000 0.222 136 D C 1.486 177.749 176.300 -0.062 0.000 0.980 136 D CA 1.414 55.337 54.000 -0.128 0.000 0.907 136 D CB -0.672 40.081 40.800 -0.077 0.000 0.899 136 D HN 0.308 nan 8.370 nan 0.000 0.527 137 T N -4.176 110.358 114.554 -0.033 0.000 3.086 137 T HA 0.098 4.449 4.350 0.002 0.000 0.250 137 T C 0.615 175.360 174.700 0.074 0.000 1.074 137 T CA -0.473 61.659 62.100 0.053 0.000 0.988 137 T CB -0.632 68.311 68.868 0.124 0.000 0.988 137 T HN -0.076 nan 8.240 nan 0.000 0.530 138 T N 5.738 120.310 114.554 0.028 0.000 2.888 138 T HA 0.305 4.656 4.350 0.002 0.000 0.301 138 T C -2.360 172.366 174.700 0.043 0.000 1.001 138 T CA -0.816 61.326 62.100 0.071 0.000 1.147 138 T CB 0.796 69.688 68.868 0.039 0.000 0.931 138 T HN 0.304 nan 8.240 nan 0.000 0.541 139 P HA 0.236 nan 4.420 nan 0.000 0.278 139 P C -0.423 176.885 177.300 0.013 0.000 1.238 139 P CA -0.596 62.528 63.100 0.041 0.000 0.794 139 P CB 0.668 32.405 31.700 0.062 0.000 0.955 140 D N 1.404 121.805 120.400 0.002 0.000 2.419 140 D HA 0.030 4.671 4.640 0.002 0.000 0.236 140 D C 0.583 176.879 176.300 -0.006 0.000 1.165 140 D CA 0.451 54.445 54.000 -0.009 0.000 0.882 140 D CB 0.143 40.938 40.800 -0.008 0.000 1.201 140 D HN 0.357 nan 8.370 nan 0.000 0.443 141 N N -0.243 118.449 118.700 -0.014 0.000 2.344 141 N HA 0.243 4.985 4.740 0.002 0.000 0.236 141 N C 1.132 176.645 175.510 0.005 0.000 1.279 141 N CA 0.423 53.467 53.050 -0.010 0.000 0.882 141 N CB 0.524 39.003 38.487 -0.013 0.000 1.110 141 N HN 0.591 nan 8.380 nan 0.000 0.436 142 G N 0.202 109.009 108.800 0.012 0.000 2.184 142 G HA2 -0.234 3.728 3.960 0.002 0.000 0.206 142 G HA3 -0.234 3.728 3.960 0.002 0.000 0.206 142 G C 0.735 175.673 174.900 0.063 0.000 0.995 142 G CA -0.318 44.804 45.100 0.037 0.000 0.651 142 G HN 0.575 nan 8.290 nan 0.000 0.511 143 R N -0.388 120.139 120.500 0.045 0.000 2.300 143 R HA 0.398 4.740 4.340 0.002 0.000 0.199 143 R C 0.960 177.361 176.300 0.168 0.000 0.920 143 R CA 0.013 56.162 56.100 0.082 0.000 1.046 143 R CB 0.201 30.517 30.300 0.027 0.000 0.984 143 R HN 0.379 nan 8.270 nan 0.000 0.493 144 L N 2.381 123.632 121.223 0.046 0.000 2.421 144 L HA 0.342 4.684 4.340 0.002 0.000 0.263 144 L C -1.956 174.878 176.870 -0.061 0.000 1.122 144 L CA -2.243 52.564 54.840 -0.056 0.000 0.804 144 L CB 0.563 42.380 42.059 -0.403 0.000 1.150 144 L HN -0.141 nan 8.230 nan 0.000 0.457 145 P HA 0.138 nan 4.420 nan 0.000 0.278 145 P C -1.443 175.813 177.300 -0.073 0.000 1.238 145 P CA -0.559 62.221 63.100 -0.533 0.000 0.794 145 P CB 0.867 31.869 31.700 -1.164 0.000 0.955 146 D N 1.156 121.570 120.400 0.022 0.000 2.345 146 D HA 0.211 4.852 4.640 0.002 0.000 0.247 146 D C 1.123 177.397 176.300 -0.044 0.000 1.108 146 D CA -0.224 53.754 54.000 -0.036 0.000 0.894 146 D CB 1.253 41.952 40.800 -0.169 0.000 1.203 146 D HN 0.346 nan 8.370 nan 0.000 0.430 147 A N 1.751 124.583 122.820 0.020 0.000 2.123 147 A HA -0.089 4.233 4.320 0.002 0.000 0.214 147 A C 1.175 178.741 177.584 -0.030 0.000 1.152 147 A CA 0.436 52.462 52.037 -0.019 0.000 0.728 147 A CB 0.116 19.010 19.000 -0.176 0.000 0.814 147 A HN 0.362 nan 8.150 nan 0.000 0.464 148 D N 0.662 121.069 120.400 0.011 0.000 3.134 148 D HA 0.196 4.837 4.640 0.002 0.000 0.248 148 D C -0.032 176.247 176.300 -0.036 0.000 1.273 148 D CA 0.214 54.242 54.000 0.046 0.000 0.904 148 D CB -0.167 40.684 40.800 0.086 0.000 1.089 148 D HN 0.125 nan 8.370 nan 0.000 0.478 149 K N 0.309 120.682 120.400 -0.045 0.000 2.439 149 K HA 0.348 4.669 4.320 0.002 0.000 0.260 149 K C -0.280 176.390 176.600 0.117 0.000 1.032 149 K CA -0.727 55.512 56.287 -0.080 0.000 0.882 149 K CB 1.383 33.593 32.500 -0.485 0.000 1.420 149 K HN 0.109 nan 8.250 nan 0.000 0.455 150 D N -1.299 119.214 120.400 0.188 0.000 2.588 150 D HA 0.405 5.047 4.640 0.002 0.000 0.268 150 D C 0.742 177.227 176.300 0.307 0.000 1.176 150 D CA -0.591 53.552 54.000 0.238 0.000 1.080 150 D CB 0.224 41.145 40.800 0.202 0.000 1.186 150 D HN 0.343 nan 8.370 nan 0.000 0.619 151 A N -0.634 122.354 122.820 0.280 0.000 1.969 151 A HA 0.136 4.458 4.320 0.002 0.000 0.218 151 A C 2.016 179.798 177.584 0.331 0.000 1.169 151 A CA 1.759 54.011 52.037 0.357 0.000 0.635 151 A CB -1.434 17.752 19.000 0.310 0.000 0.810 151 A HN 0.638 nan 8.150 nan 0.000 0.445 152 G N -1.931 107.014 108.800 0.242 0.000 2.448 152 G HA2 -0.180 3.782 3.960 0.002 0.000 0.218 152 G HA3 -0.180 3.782 3.960 0.002 0.000 0.218 152 G C 1.463 176.515 174.900 0.254 0.000 1.135 152 G CA 1.074 46.294 45.100 0.199 0.000 0.784 152 G HN 0.599 nan 8.290 nan 0.000 0.543 153 Y N 1.222 121.636 120.300 0.191 0.000 2.145 153 Y HA -0.119 4.433 4.550 0.002 0.000 0.286 153 Y C 2.716 178.787 175.900 0.285 0.000 1.145 153 Y CA 1.641 59.864 58.100 0.204 0.000 1.148 153 Y CB -0.237 38.323 38.460 0.167 0.000 0.981 153 Y HN 0.027 nan 8.280 nan 0.000 0.507 154 V N 1.254 121.413 119.914 0.408 0.000 2.295 154 V HA -0.319 3.802 4.120 0.002 0.000 0.246 154 V C 2.563 178.944 176.094 0.477 0.000 1.049 154 V CA 2.366 64.927 62.300 0.435 0.000 1.024 154 V CB -0.793 31.303 31.823 0.456 0.000 0.648 154 V HN 0.403 nan 8.190 nan 0.000 0.447 155 R N -0.192 120.567 120.500 0.432 0.000 2.073 155 R HA -0.177 4.165 4.340 0.002 0.000 0.234 155 R C 2.368 178.818 176.300 0.250 0.000 1.134 155 R CA 2.251 58.572 56.100 0.368 0.000 0.952 155 R CB -0.601 29.831 30.300 0.221 0.000 0.850 155 R HN 0.508 nan 8.270 nan 0.000 0.433 156 T N 0.766 115.412 114.554 0.154 0.000 2.746 156 T HA -0.169 4.183 4.350 0.002 0.000 0.267 156 T C 1.320 176.032 174.700 0.019 0.000 1.039 156 T CA 1.533 63.676 62.100 0.072 0.000 1.142 156 T CB -0.392 68.501 68.868 0.042 0.000 0.866 156 T HN 0.307 nan 8.240 nan 0.000 0.444 157 F N 1.076 120.907 119.950 -0.199 0.000 2.069 157 F HA -0.130 4.398 4.527 0.002 0.000 0.298 157 F C 1.695 177.402 175.800 -0.156 0.000 1.113 157 F CA 1.426 59.236 58.000 -0.316 0.000 1.214 157 F CB -0.438 38.215 39.000 -0.578 0.000 0.978 157 F HN 0.095 nan 8.300 nan 0.000 0.474 158 F N 0.940 120.991 119.950 0.169 0.000 2.451 158 F HA -0.110 4.419 4.527 0.002 0.000 0.299 158 F C 2.348 178.159 175.800 0.017 0.000 1.101 158 F CA 1.056 59.133 58.000 0.129 0.000 1.436 158 F CB -0.777 38.367 39.000 0.240 0.000 1.074 158 F HN 0.110 nan 8.300 nan 0.000 0.553 159 Q N -0.286 119.595 119.800 0.134 0.000 2.181 159 Q HA -0.242 4.100 4.340 0.002 0.000 0.205 159 Q C 2.284 178.254 176.000 -0.049 0.000 0.980 159 Q CA 1.275 57.116 55.803 0.063 0.000 0.862 159 Q CB -0.296 28.470 28.738 0.047 0.000 0.905 159 Q HN 0.351 nan 8.270 nan 0.000 0.429 160 R N 0.540 120.934 120.500 -0.176 0.000 2.193 160 R HA -0.083 4.259 4.340 0.002 0.000 0.229 160 R C 1.206 177.336 176.300 -0.283 0.000 1.110 160 R CA 0.761 56.670 56.100 -0.317 0.000 0.988 160 R CB 0.088 30.140 30.300 -0.414 0.000 0.871 160 R HN 0.262 nan 8.270 nan 0.000 0.458 161 L N 0.341 121.548 121.223 -0.027 0.000 2.700 161 L HA 0.115 4.457 4.340 0.002 0.000 0.234 161 L C 0.173 177.282 176.870 0.397 0.000 1.156 161 L CA -0.262 54.771 54.840 0.321 0.000 0.946 161 L CB -0.050 42.251 42.059 0.404 0.000 1.216 161 L HN 0.209 nan 8.230 nan 0.000 0.493 162 N N 1.150 119.982 118.700 0.221 0.000 2.735 162 N HA -0.190 4.552 4.740 0.002 0.000 0.248 162 N C -0.472 175.149 175.510 0.184 0.000 1.083 162 N CA 0.786 53.953 53.050 0.194 0.000 0.703 162 N CB -0.372 38.274 38.487 0.265 0.000 1.005 162 N HN 0.124 nan 8.380 nan 0.000 0.550 163 M N 0.633 120.361 119.600 0.213 0.000 2.294 163 M HA 0.328 4.810 4.480 0.002 0.000 0.335 163 M C 0.686 177.073 176.300 0.145 0.000 1.079 163 M CA -0.718 54.685 55.300 0.172 0.000 0.982 163 M CB 1.391 34.107 32.600 0.194 0.000 1.651 163 M HN 0.317 nan 8.290 nan 0.000 0.437 164 N N 1.188 119.948 118.700 0.100 0.000 2.476 164 N HA 0.240 4.981 4.740 0.002 0.000 0.287 164 N C 0.114 175.696 175.510 0.120 0.000 1.262 164 N CA -0.331 52.781 53.050 0.103 0.000 0.980 164 N CB 0.443 38.976 38.487 0.078 0.000 1.163 164 N HN 0.352 nan 8.380 nan 0.000 0.592 165 D N -0.498 119.992 120.400 0.149 0.000 2.123 165 D HA -0.087 4.554 4.640 0.002 0.000 0.196 165 D C 1.754 178.171 176.300 0.194 0.000 0.992 165 D CA 1.398 55.553 54.000 0.260 0.000 0.833 165 D CB -0.071 40.837 40.800 0.180 0.000 0.954 165 D HN 0.489 nan 8.370 nan 0.000 0.455 166 R N 0.532 121.108 120.500 0.126 0.000 2.081 166 R HA -0.080 4.262 4.340 0.002 0.000 0.235 166 R C 2.220 178.612 176.300 0.154 0.000 1.131 166 R CA 1.018 57.199 56.100 0.135 0.000 0.960 166 R CB -0.211 30.161 30.300 0.119 0.000 0.856 166 R HN 0.341 nan 8.270 nan 0.000 0.436 167 E N 0.268 120.516 120.200 0.081 0.000 2.077 167 E HA -0.146 4.205 4.350 0.002 0.000 0.193 167 E C 2.090 178.632 176.600 -0.097 0.000 0.989 167 E CA 1.265 57.675 56.400 0.016 0.000 0.800 167 E CB -0.004 29.698 29.700 0.004 0.000 0.746 167 E HN 0.077 nan 8.360 nan 0.000 0.452 168 V N 0.869 120.675 119.914 -0.180 0.000 2.261 168 V HA -0.244 3.877 4.120 0.002 0.000 0.246 168 V C 2.322 178.242 176.094 -0.291 0.000 1.047 168 V CA 1.461 63.481 62.300 -0.466 0.000 1.015 168 V CB -0.365 31.211 31.823 -0.413 0.000 0.642 168 V HN 0.144 nan 8.190 nan 0.000 0.446 169 V N 0.185 120.050 119.914 -0.081 0.000 2.407 169 V HA -0.228 3.893 4.120 0.002 0.000 0.248 169 V C 2.659 178.963 176.094 0.349 0.000 1.055 169 V CA 1.850 64.202 62.300 0.088 0.000 1.049 169 V CB -1.120 30.789 31.823 0.143 0.000 0.662 169 V HN 0.556 nan 8.190 nan 0.000 0.455 170 A N -0.056 122.999 122.820 0.393 0.000 1.877 170 A HA -0.158 4.163 4.320 0.002 0.000 0.216 170 A C 2.209 180.035 177.584 0.404 0.000 1.186 170 A CA 1.804 54.097 52.037 0.427 0.000 0.620 170 A CB -0.566 18.584 19.000 0.250 0.000 0.822 170 A HN 0.490 nan 8.150 nan 0.000 0.443 171 L N -1.853 119.422 121.223 0.086 0.000 2.131 171 L HA -0.162 4.179 4.340 0.002 0.000 0.210 171 L C 2.676 179.450 176.870 -0.160 0.000 1.092 171 L CA 1.468 56.306 54.840 -0.004 0.000 0.759 171 L CB -0.354 41.550 42.059 -0.259 0.000 0.903 171 L HN 0.394 nan 8.230 nan 0.000 0.435 172 M N -0.011 119.385 119.600 -0.341 0.000 2.460 172 M HA -0.055 4.426 4.480 0.002 0.000 0.263 172 M C 1.922 177.548 176.300 -1.123 0.000 1.071 172 M CA 1.121 55.971 55.300 -0.750 0.000 1.096 172 M CB -0.531 31.734 32.600 -0.557 0.000 1.408 172 M HN 0.163 nan 8.290 nan 0.000 0.463 173 G N -0.882 107.580 108.800 -0.562 0.000 2.498 173 G HA2 -0.102 3.859 3.960 0.002 0.000 0.219 173 G HA3 -0.102 3.859 3.960 0.002 0.000 0.219 173 G C 1.469 175.918 174.900 -0.751 0.000 1.119 173 G CA 0.722 45.384 45.100 -0.730 0.000 0.766 173 G HN 0.604 nan 8.290 nan 0.000 0.552 174 A N -0.018 122.444 122.820 -0.595 0.000 2.178 174 A HA -0.009 4.313 4.320 0.002 0.000 0.218 174 A C 1.748 178.942 177.584 -0.650 0.000 1.157 174 A CA 0.956 52.666 52.037 -0.546 0.000 0.689 174 A CB -0.659 18.198 19.000 -0.239 0.000 0.787 174 A HN 0.626 nan 8.150 nan 0.000 0.465 175 H N -1.043 117.331 119.070 -1.160 0.000 2.556 175 H HA 0.169 4.727 4.556 0.002 0.000 0.268 175 H C 2.179 176.871 175.328 -1.059 0.000 0.996 175 H CA 0.042 55.113 56.048 -1.628 0.000 1.157 175 H CB 0.183 28.457 29.762 -2.480 0.000 1.355 175 H HN 0.597 nan 8.280 nan 0.000 0.597 176 A N 0.973 123.434 122.820 -0.598 0.000 2.076 176 A HA -0.080 4.242 4.320 0.002 0.000 0.220 176 A C 1.003 178.480 177.584 -0.178 0.000 1.160 176 A CA 0.655 52.507 52.037 -0.308 0.000 0.653 176 A CB -0.315 18.443 19.000 -0.403 0.000 0.801 176 A HN 0.231 nan 8.150 nan 0.000 0.455 177 L N -1.008 120.086 121.223 -0.213 0.000 2.334 177 L HA 0.554 4.896 4.340 0.002 0.000 0.277 177 L C 1.306 178.237 176.870 0.100 0.000 1.075 177 L CA 0.148 54.955 54.840 -0.054 0.000 0.804 177 L CB 0.681 42.708 42.059 -0.053 0.000 1.174 177 L HN 0.571 nan 8.230 nan 0.000 0.438 178 G N 2.841 111.724 108.800 0.138 0.000 2.552 178 G HA2 -0.250 3.712 3.960 0.002 0.000 0.265 178 G HA3 -0.250 3.712 3.960 0.002 0.000 0.265 178 G C -0.601 174.473 174.900 0.290 0.000 1.234 178 G CA 0.398 45.607 45.100 0.181 0.000 0.944 178 G HN 1.009 nan 8.290 nan 0.000 0.568 179 K N -2.155 118.402 120.400 0.262 0.000 2.672 179 K HA 0.679 5.000 4.320 0.002 0.000 0.295 179 K C -0.545 176.001 176.600 -0.090 0.000 1.042 179 K CA -0.244 56.045 56.287 0.003 0.000 0.869 179 K CB 1.003 33.479 32.500 -0.040 0.000 1.541 179 K HN 1.388 nan 8.250 nan 0.000 0.396 180 T N -1.233 113.128 114.554 -0.322 0.000 2.902 180 T HA 0.493 4.845 4.350 0.002 0.000 0.283 180 T C -0.626 174.030 174.700 -0.074 0.000 1.009 180 T CA -0.688 61.311 62.100 -0.169 0.000 1.051 180 T CB 1.229 69.967 68.868 -0.217 0.000 0.999 180 T HN 0.560 nan 8.240 nan 0.000 0.474 181 E N 1.767 121.962 120.200 -0.008 0.000 2.248 181 E HA 0.307 4.658 4.350 0.002 0.000 0.267 181 E C 0.378 176.979 176.600 0.001 0.000 0.877 181 E CA -0.985 55.408 56.400 -0.012 0.000 0.759 181 E CB 1.876 31.569 29.700 -0.012 0.000 1.182 181 E HN 0.269 nan 8.360 nan 0.000 0.418 182 L N 2.840 124.049 121.223 -0.024 0.000 2.042 182 L HA -0.225 4.116 4.340 0.002 0.000 0.210 182 L C 2.219 179.073 176.870 -0.027 0.000 1.076 182 L CA 2.062 56.876 54.840 -0.044 0.000 0.749 182 L CB -1.006 41.019 42.059 -0.057 0.000 0.893 182 L HN 0.620 nan 8.230 nan 0.000 0.432 183 K N -1.128 119.265 120.400 -0.011 0.000 2.283 183 K HA -0.116 4.206 4.320 0.002 0.000 0.202 183 K C 1.476 178.090 176.600 0.023 0.000 1.048 183 K CA 1.567 57.854 56.287 0.001 0.000 0.948 183 K CB -0.218 32.285 32.500 0.004 0.000 0.742 183 K HN 0.426 nan 8.250 nan 0.000 0.458 184 N N 0.415 119.138 118.700 0.038 0.000 2.333 184 N HA -0.064 4.677 4.740 0.002 0.000 0.183 184 N C 1.228 176.789 175.510 0.085 0.000 1.030 184 N CA 1.057 54.148 53.050 0.069 0.000 0.867 184 N CB 0.323 38.861 38.487 0.085 0.000 1.027 184 N HN 0.311 nan 8.380 nan 0.000 0.435 185 S N -1.255 114.503 115.700 0.096 0.000 2.666 185 S HA 0.347 4.818 4.470 0.002 0.000 0.239 185 S C 1.199 175.833 174.600 0.057 0.000 1.031 185 S CA 0.162 58.455 58.200 0.155 0.000 1.015 185 S CB 1.044 64.416 63.200 0.286 0.000 0.981 185 S HN 0.404 nan 8.310 nan 0.000 0.547 186 G N 0.539 109.297 108.800 -0.070 0.000 2.143 186 G HA2 -0.258 3.703 3.960 0.002 0.000 0.248 186 G HA3 -0.258 3.703 3.960 0.002 0.000 0.248 186 G C -0.277 174.265 174.900 -0.597 0.000 0.991 186 G CA 0.487 45.411 45.100 -0.293 0.000 0.689 186 G HN 0.606 nan 8.290 nan 0.000 0.522 187 Y N -0.668 119.607 120.300 -0.042 0.000 2.499 187 Y HA 0.695 5.247 4.550 0.002 0.000 0.347 187 Y C 0.219 176.058 175.900 -0.103 0.000 0.987 187 Y CA -1.041 57.014 58.100 -0.075 0.000 1.044 187 Y CB 1.946 40.355 38.460 -0.084 0.000 1.245 187 Y HN 0.110 nan 8.280 nan 0.000 0.461 188 E N 1.570 121.788 120.200 0.030 0.000 2.244 188 E HA 0.598 4.949 4.350 0.002 0.000 0.260 188 E C -0.596 175.957 176.600 -0.079 0.000 0.884 188 E CA -0.386 55.991 56.400 -0.038 0.000 0.777 188 E CB 1.455 31.133 29.700 -0.038 0.000 1.197 188 E HN 0.927 nan 8.360 nan 0.000 0.416 189 G N 4.007 112.728 108.800 -0.131 0.000 2.355 189 G HA2 -0.046 3.915 3.960 0.002 0.000 0.619 189 G HA3 -0.046 3.915 3.960 0.002 0.000 0.619 189 G C -3.217 171.524 174.900 -0.265 0.000 1.337 189 G CA -0.969 44.054 45.100 -0.128 0.000 0.993 189 G HN 0.370 nan 8.290 nan 0.000 0.599 190 P HA 0.351 nan 4.420 nan 0.000 0.283 190 P C 0.387 177.633 177.300 -0.091 0.000 1.271 190 P CA -0.641 62.391 63.100 -0.114 0.000 0.841 190 P CB 1.064 32.790 31.700 0.043 0.000 1.122 191 W N 0.552 121.848 121.300 -0.007 0.000 2.863 191 W HA 0.240 4.902 4.660 0.002 0.000 0.258 191 W C 0.839 177.215 176.519 -0.238 0.000 1.298 191 W CA 0.627 57.981 57.345 0.015 0.000 1.451 191 W CB 0.414 29.924 29.460 0.085 0.000 1.107 191 W HN 0.500 nan 8.180 nan 0.000 0.641 192 G N -1.833 106.803 108.800 -0.274 0.000 2.495 192 G HA2 0.386 4.347 3.960 0.002 0.000 0.294 192 G HA3 0.386 4.347 3.960 0.002 0.000 0.294 192 G C 0.104 174.676 174.900 -0.547 0.000 1.397 192 G CA -0.107 44.455 45.100 -0.896 0.000 0.790 192 G HN -0.131 nan 8.290 nan 0.000 0.486 193 A N -0.706 121.879 122.820 -0.392 0.000 1.897 193 A HA 0.526 4.848 4.320 0.002 0.000 0.215 193 A C 1.801 179.386 177.584 0.002 0.000 1.181 193 A CA 2.218 54.244 52.037 -0.018 0.000 0.620 193 A CB -0.408 18.659 19.000 0.111 0.000 0.821 193 A HN 1.974 nan 8.150 nan 0.000 0.443 194 A N 1.317 124.126 122.820 -0.017 0.000 3.095 194 A HA 0.407 4.728 4.320 0.002 0.000 0.301 194 A C 0.346 177.939 177.584 0.014 0.000 1.432 194 A CA -0.260 51.786 52.037 0.015 0.000 1.140 194 A CB -0.645 18.369 19.000 0.023 0.000 1.174 194 A HN 0.519 nan 8.150 nan 0.000 0.546 195 N N 0.710 119.426 118.700 0.026 0.000 2.295 195 N HA -0.044 4.697 4.740 0.002 0.000 0.221 195 N C -0.077 175.460 175.510 0.044 0.000 1.129 195 N CA 0.014 53.083 53.050 0.032 0.000 0.836 195 N CB -0.037 38.486 38.487 0.060 0.000 1.040 195 N HN 0.509 nan 8.380 nan 0.000 0.494 196 N N -0.872 117.858 118.700 0.050 0.000 2.241 196 N HA 0.102 4.844 4.740 0.002 0.000 0.238 196 N C -1.169 174.383 175.510 0.070 0.000 1.244 196 N CA -0.463 52.624 53.050 0.062 0.000 0.880 196 N CB 0.370 38.903 38.487 0.076 0.000 1.179 196 N HN -0.070 nan 8.380 nan 0.000 0.513 197 V N 1.323 121.276 119.914 0.064 0.000 2.540 197 V HA 0.421 4.542 4.120 0.002 0.000 0.302 197 V C -1.028 175.126 176.094 0.099 0.000 1.035 197 V CA -0.967 61.387 62.300 0.091 0.000 0.873 197 V CB 1.676 33.548 31.823 0.082 0.000 0.992 197 V HN 0.156 nan 8.190 nan 0.000 0.428 198 F N 5.362 125.310 119.950 -0.004 0.000 2.413 198 F HA 0.598 5.126 4.527 0.002 0.000 0.359 198 F C 0.657 176.558 175.800 0.169 0.000 1.122 198 F CA 0.317 58.292 58.000 -0.042 0.000 1.160 198 F CB 0.689 39.550 39.000 -0.232 0.000 1.146 198 F HN 0.711 nan 8.300 nan 0.000 0.514 199 T N 0.769 115.302 114.554 -0.035 0.000 2.754 199 T HA 0.251 4.603 4.350 0.002 0.000 0.296 199 T C 0.134 174.896 174.700 0.103 0.000 1.205 199 T CA -0.747 61.479 62.100 0.210 0.000 1.009 199 T CB 1.190 70.117 68.868 0.098 0.000 1.368 199 T HN 0.598 nan 8.240 nan 0.000 0.509 200 N N -0.665 118.110 118.700 0.127 0.000 2.362 200 N HA 0.059 4.801 4.740 0.002 0.000 0.211 200 N C 1.164 176.652 175.510 -0.036 0.000 1.170 200 N CA -0.312 52.712 53.050 -0.044 0.000 0.828 200 N CB 0.152 38.667 38.487 0.046 0.000 1.034 200 N HN 0.731 nan 8.380 nan 0.000 0.475 201 E N 0.678 120.836 120.200 -0.069 0.000 2.209 201 E HA -0.251 4.101 4.350 0.002 0.000 0.196 201 E C 1.189 177.745 176.600 -0.074 0.000 0.993 201 E CA 0.887 57.255 56.400 -0.053 0.000 0.819 201 E CB -0.111 29.553 29.700 -0.060 0.000 0.745 201 E HN 0.578 nan 8.360 nan 0.000 0.477 202 F N 0.271 119.992 119.950 -0.381 0.000 2.134 202 F HA -0.247 4.282 4.527 0.002 0.000 0.299 202 F C 1.481 177.061 175.800 -0.367 0.000 1.097 202 F CA 1.607 59.338 58.000 -0.447 0.000 1.264 202 F CB -0.422 38.109 39.000 -0.781 0.000 1.001 202 F HN 0.054 nan 8.300 nan 0.000 0.479 203 Y N 0.266 120.449 120.300 -0.195 0.000 2.200 203 Y HA -0.137 4.415 4.550 0.002 0.000 0.290 203 Y C 2.367 178.173 175.900 -0.155 0.000 1.137 203 Y CA 1.439 59.398 58.100 -0.236 0.000 1.163 203 Y CB -1.092 37.292 38.460 -0.126 0.000 0.988 203 Y HN 0.043 nan 8.280 nan 0.000 0.518 204 L N -0.093 121.163 121.223 0.056 0.000 2.083 204 L HA -0.247 4.095 4.340 0.002 0.000 0.209 204 L C 1.929 178.827 176.870 0.047 0.000 1.083 204 L CA 1.284 56.150 54.840 0.043 0.000 0.752 204 L CB -0.491 41.592 42.059 0.039 0.000 0.899 204 L HN 0.250 nan 8.230 nan 0.000 0.433 205 N N -0.214 118.516 118.700 0.050 0.000 2.216 205 N HA -0.111 4.630 4.740 0.002 0.000 0.183 205 N C 1.928 177.642 175.510 0.340 0.000 1.017 205 N CA 0.911 54.071 53.050 0.184 0.000 0.861 205 N CB -0.310 38.334 38.487 0.260 0.000 0.986 205 N HN 0.236 nan 8.380 nan 0.000 0.428 206 L N 0.571 121.866 121.223 0.120 0.000 2.043 206 L HA -0.164 4.178 4.340 0.002 0.000 0.212 206 L C 1.974 178.991 176.870 0.246 0.000 1.075 206 L CA 1.174 56.089 54.840 0.124 0.000 0.752 206 L CB -0.241 41.610 42.059 -0.346 0.000 0.891 206 L HN 0.179 nan 8.230 nan 0.000 0.432 207 L N -0.973 120.309 121.223 0.098 0.000 2.131 207 L HA -0.129 4.213 4.340 0.002 0.000 0.206 207 L C 1.823 178.732 176.870 0.065 0.000 1.087 207 L CA 0.829 55.706 54.840 0.063 0.000 0.767 207 L CB -0.333 41.739 42.059 0.023 0.000 0.917 207 L HN 0.336 nan 8.230 nan 0.000 0.441 208 N N -1.355 117.378 118.700 0.056 0.000 2.282 208 N HA 0.050 4.791 4.740 0.002 0.000 0.185 208 N C 0.320 175.782 175.510 -0.080 0.000 1.099 208 N CA 0.271 53.320 53.050 -0.002 0.000 0.878 208 N CB 0.488 38.978 38.487 0.006 0.000 0.993 208 N HN 0.219 nan 8.380 nan 0.000 0.481 209 E N 1.209 121.305 120.200 -0.172 0.000 2.318 209 E HA 0.131 4.483 4.350 0.002 0.000 0.265 209 E C -0.588 175.655 176.600 -0.595 0.000 1.069 209 E CA -0.189 55.914 56.400 -0.495 0.000 0.893 209 E CB 0.998 30.106 29.700 -0.987 0.000 1.076 209 E HN 0.032 nan 8.360 nan 0.000 0.414 210 D N 1.698 121.805 120.400 -0.487 0.000 2.316 210 D HA 0.143 4.784 4.640 0.002 0.000 0.245 210 D C -0.526 175.556 176.300 -0.363 0.000 1.171 210 D CA 0.038 53.858 54.000 -0.300 0.000 0.856 210 D CB 0.263 40.982 40.800 -0.135 0.000 1.090 210 D HN 0.156 nan 8.370 nan 0.000 0.476 211 W N 1.901 123.288 121.300 0.146 0.000 2.469 211 W HA 0.333 4.995 4.660 0.002 0.000 0.320 211 W C 0.763 177.473 176.519 0.318 0.000 1.086 211 W CA -1.006 56.474 57.345 0.226 0.000 1.211 211 W CB 1.487 31.092 29.460 0.241 0.000 1.298 211 W HN 0.041 nan 8.180 nan 0.000 0.525 212 K N 3.806 124.534 120.400 0.546 0.000 2.426 212 K HA 0.298 4.619 4.320 0.002 0.000 0.254 212 K C -0.790 175.861 176.600 0.086 0.000 0.936 212 K CA -0.843 55.637 56.287 0.322 0.000 0.801 212 K CB 1.230 33.815 32.500 0.141 0.000 1.139 212 K HN 0.477 nan 8.250 nan 0.000 0.424 213 L N 4.897 125.899 121.223 -0.368 0.000 2.534 213 L HA 0.112 4.453 4.340 0.002 0.000 0.271 213 L C -0.672 175.956 176.870 -0.403 0.000 1.178 213 L CA 1.384 55.676 54.840 -0.913 0.000 0.907 213 L CB -0.011 41.366 42.059 -1.137 0.000 1.164 213 L HN 0.864 nan 8.230 nan 0.000 0.482 214 E N 4.658 124.660 120.200 -0.330 0.000 2.367 214 E HA 0.294 4.646 4.350 0.002 0.000 0.273 214 E C -1.305 175.195 176.600 -0.167 0.000 0.903 214 E CA -0.965 55.326 56.400 -0.180 0.000 0.764 214 E CB 2.736 32.379 29.700 -0.095 0.000 1.252 214 E HN 0.385 nan 8.360 nan 0.000 0.446 215 K N 2.190 122.516 120.400 -0.123 0.000 2.183 215 K HA 0.189 4.511 4.320 0.002 0.000 0.274 215 K C 0.143 176.690 176.600 -0.089 0.000 1.009 215 K CA -0.262 55.960 56.287 -0.107 0.000 0.888 215 K CB 0.683 33.126 32.500 -0.095 0.000 1.078 215 K HN 0.581 nan 8.250 nan 0.000 0.459 216 N N 2.116 120.758 118.700 -0.095 0.000 2.495 216 N HA 0.077 4.818 4.740 0.002 0.000 0.294 216 N C -0.309 175.147 175.510 -0.091 0.000 1.276 216 N CA -0.836 52.161 53.050 -0.087 0.000 0.973 216 N CB 0.543 38.973 38.487 -0.096 0.000 1.143 216 N HN 0.416 nan 8.380 nan 0.000 0.589 217 D N -0.478 119.873 120.400 -0.083 0.000 2.310 217 D HA -0.009 4.633 4.640 0.002 0.000 0.212 217 D C 1.112 177.359 176.300 -0.088 0.000 0.965 217 D CA 0.628 54.584 54.000 -0.074 0.000 0.879 217 D CB -0.302 40.462 40.800 -0.060 0.000 0.921 217 D HN 0.625 nan 8.370 nan 0.000 0.510 218 A N 0.333 123.079 122.820 -0.122 0.000 2.337 218 A HA 0.100 4.421 4.320 0.002 0.000 0.227 218 A C 1.048 178.549 177.584 -0.139 0.000 1.259 218 A CA 0.234 52.189 52.037 -0.136 0.000 0.870 218 A CB -0.303 18.584 19.000 -0.189 0.000 0.927 218 A HN 0.128 nan 8.150 nan 0.000 0.497 219 N N -0.928 117.699 118.700 -0.121 0.000 2.936 219 N HA -0.188 4.553 4.740 0.002 0.000 0.236 219 N C -0.505 174.932 175.510 -0.122 0.000 0.930 219 N CA 1.485 54.473 53.050 -0.103 0.000 0.966 219 N CB -2.273 36.166 38.487 -0.081 0.000 1.090 219 N HN 0.744 nan 8.380 nan 0.000 0.592 220 N N 0.546 119.137 118.700 -0.183 0.000 2.515 220 N HA 0.251 4.993 4.740 0.002 0.000 0.279 220 N C -0.715 174.725 175.510 -0.115 0.000 1.164 220 N CA -0.326 52.612 53.050 -0.186 0.000 0.982 220 N CB 0.698 38.910 38.487 -0.458 0.000 1.170 220 N HN 0.185 nan 8.380 nan 0.000 0.474 221 E N 1.180 121.349 120.200 -0.050 0.000 2.216 221 E HA 0.168 4.519 4.350 0.002 0.000 0.279 221 E C -0.606 175.978 176.600 -0.026 0.000 0.997 221 E CA -0.464 55.878 56.400 -0.097 0.000 0.817 221 E CB 1.228 30.825 29.700 -0.171 0.000 1.096 221 E HN 0.507 nan 8.360 nan 0.000 0.393 222 Q N 1.264 120.991 119.800 -0.122 0.000 2.553 222 Q HA 0.458 4.799 4.340 0.002 0.000 0.293 222 Q C -1.373 174.478 176.000 -0.249 0.000 1.038 222 Q CA -1.089 54.666 55.803 -0.080 0.000 0.777 222 Q CB 1.224 30.027 28.738 0.109 0.000 1.487 222 Q HN 0.422 nan 8.270 nan 0.000 0.426 223 W N 1.015 122.254 121.300 -0.101 0.000 2.391 223 W HA 0.460 5.122 4.660 0.002 0.000 0.311 223 W C -0.871 175.744 176.519 0.160 0.000 1.087 223 W CA 0.103 57.394 57.345 -0.090 0.000 1.209 223 W CB 1.440 30.668 29.460 -0.387 0.000 1.273 223 W HN 0.460 nan 8.180 nan 0.000 0.482 224 D N 1.372 122.077 120.400 0.507 0.000 2.481 224 D HA 0.360 5.002 4.640 0.002 0.000 0.244 224 D C -0.461 176.085 176.300 0.410 0.000 1.057 224 D CA -0.489 53.776 54.000 0.442 0.000 0.848 224 D CB 1.970 42.874 40.800 0.175 0.000 1.388 224 D HN 0.212 nan 8.370 nan 0.000 0.475 225 S N 0.353 116.165 115.700 0.187 0.000 2.593 225 S HA 0.363 4.834 4.470 0.002 0.000 0.297 225 S C 0.692 175.191 174.600 -0.168 0.000 1.112 225 S CA -0.744 57.327 58.200 -0.215 0.000 1.043 225 S CB 2.114 64.924 63.200 -0.650 0.000 1.054 225 S HN 0.274 nan 8.310 nan 0.000 0.516 226 K N 0.944 121.227 120.400 -0.195 0.000 2.555 226 K HA 0.039 4.361 4.320 0.002 0.000 0.193 226 K C 1.097 177.563 176.600 -0.223 0.000 1.032 226 K CA 0.616 56.807 56.287 -0.159 0.000 1.004 226 K CB -0.210 32.215 32.500 -0.124 0.000 0.804 226 K HN 0.656 nan 8.250 nan 0.000 0.496 227 S N -0.019 115.464 115.700 -0.362 0.000 2.603 227 S HA 0.058 4.530 4.470 0.002 0.000 0.220 227 S C 1.227 175.491 174.600 -0.561 0.000 0.967 227 S CA 0.497 58.388 58.200 -0.516 0.000 0.920 227 S CB 0.367 63.071 63.200 -0.826 0.000 0.773 227 S HN 0.531 nan 8.310 nan 0.000 0.529 228 G N 0.654 109.249 108.800 -0.342 0.000 2.132 228 G HA2 -0.248 3.713 3.960 0.002 0.000 0.228 228 G HA3 -0.248 3.713 3.960 0.002 0.000 0.228 228 G C -0.128 174.794 174.900 0.037 0.000 1.000 228 G CA -0.266 44.751 45.100 -0.138 0.000 0.693 228 G HN 0.581 nan 8.290 nan 0.000 0.515 229 Y N -0.892 119.465 120.300 0.094 0.000 2.519 229 Y HA 0.749 5.301 4.550 0.002 0.000 0.324 229 Y C 0.681 176.774 175.900 0.321 0.000 1.214 229 Y CA -1.104 57.108 58.100 0.187 0.000 1.260 229 Y CB 1.347 39.974 38.460 0.279 0.000 1.311 229 Y HN 0.342 nan 8.280 nan 0.000 0.505 230 M N 0.603 120.431 119.600 0.379 0.000 2.667 230 M HA 0.685 5.166 4.480 0.002 0.000 0.286 230 M C -1.688 174.548 176.300 -0.107 0.000 1.270 230 M CA -0.849 54.562 55.300 0.185 0.000 0.826 230 M CB 2.274 34.859 32.600 -0.024 0.000 1.743 230 M HN 0.319 nan 8.290 nan 0.000 0.460 231 M N 2.047 121.514 119.600 -0.222 0.000 2.327 231 M HA 0.495 4.976 4.480 0.002 0.000 0.298 231 M C -1.388 174.917 176.300 0.008 0.000 1.065 231 M CA -0.633 54.575 55.300 -0.153 0.000 0.916 231 M CB 2.016 34.300 32.600 -0.528 0.000 1.630 231 M HN 0.761 nan 8.290 nan 0.000 0.442 232 L N 4.573 125.845 121.223 0.081 0.000 2.467 232 L HA 0.207 4.548 4.340 0.002 0.000 0.270 232 L C -1.255 175.709 176.870 0.155 0.000 1.205 232 L CA -1.196 53.631 54.840 -0.021 0.000 0.828 232 L CB -0.071 41.965 42.059 -0.039 0.000 1.101 232 L HN 0.445 nan 8.230 nan 0.000 0.479 233 P HA -0.159 nan 4.420 nan 0.000 0.216 233 P C 1.419 178.870 177.300 0.252 0.000 1.150 233 P CA 1.893 65.174 63.100 0.302 0.000 0.843 233 P CB 0.046 31.868 31.700 0.204 0.000 0.787 234 T N -3.861 110.799 114.554 0.177 0.000 2.867 234 T HA -0.134 4.218 4.350 0.002 0.000 0.268 234 T C 1.437 176.257 174.700 0.200 0.000 1.057 234 T CA 1.263 63.483 62.100 0.199 0.000 1.136 234 T CB -0.973 68.016 68.868 0.201 0.000 0.874 234 T HN 0.058 nan 8.240 nan 0.000 0.466 235 D N 0.380 120.923 120.400 0.239 0.000 2.117 235 D HA -0.067 4.574 4.640 0.002 0.000 0.198 235 D C 1.699 178.047 176.300 0.079 0.000 0.982 235 D CA 1.075 55.240 54.000 0.276 0.000 0.828 235 D CB -0.482 40.579 40.800 0.435 0.000 0.967 235 D HN 0.467 nan 8.370 nan 0.000 0.464 236 Y N 1.866 122.091 120.300 -0.125 0.000 2.352 236 Y HA -0.200 4.351 4.550 0.002 0.000 0.292 236 Y C 2.410 178.195 175.900 -0.192 0.000 1.136 236 Y CA 1.384 59.270 58.100 -0.355 0.000 1.227 236 Y CB -0.168 37.876 38.460 -0.694 0.000 0.991 236 Y HN -0.055 nan 8.280 nan 0.000 0.545 237 S N -0.849 114.881 115.700 0.049 0.000 2.442 237 S HA -0.151 4.321 4.470 0.002 0.000 0.236 237 S C 1.730 176.365 174.600 0.058 0.000 1.007 237 S CA 1.125 59.373 58.200 0.079 0.000 0.965 237 S CB -0.642 62.680 63.200 0.203 0.000 0.773 237 S HN 0.326 nan 8.310 nan 0.000 0.504 238 L N 1.683 122.898 121.223 -0.013 0.000 2.376 238 L HA 0.299 4.640 4.340 0.002 0.000 0.219 238 L C 2.019 178.877 176.870 -0.020 0.000 1.133 238 L CA 1.014 55.857 54.840 0.004 0.000 0.816 238 L CB -0.737 41.286 42.059 -0.059 0.000 0.933 238 L HN 0.688 nan 8.230 nan 0.000 0.449 239 I N -5.863 114.589 120.570 -0.197 0.000 4.057 239 I HA 0.076 4.248 4.170 0.002 0.000 0.334 239 I C 1.747 177.711 176.117 -0.256 0.000 1.308 239 I CA 0.198 61.357 61.300 -0.235 0.000 1.125 239 I CB -0.134 37.657 38.000 -0.348 0.000 1.034 239 I HN 0.092 nan 8.210 nan 0.000 0.401 240 Q N 1.427 121.078 119.800 -0.247 0.000 2.212 240 Q HA 0.023 4.365 4.340 0.002 0.000 0.199 240 Q C 0.553 176.530 176.000 -0.040 0.000 0.950 240 Q CA 0.728 56.439 55.803 -0.152 0.000 0.863 240 Q CB 0.228 28.917 28.738 -0.082 0.000 0.944 240 Q HN 0.540 nan 8.270 nan 0.000 0.465 241 D N 0.453 120.861 120.400 0.013 0.000 2.277 241 D HA 0.044 4.686 4.640 0.002 0.000 0.249 241 D C -1.856 174.435 176.300 -0.014 0.000 1.134 241 D CA -2.122 51.882 54.000 0.008 0.000 0.863 241 D CB 1.703 42.518 40.800 0.025 0.000 1.143 241 D HN -0.091 nan 8.370 nan 0.000 0.458 242 P HA -0.114 nan 4.420 nan 0.000 0.217 242 P C 0.942 178.216 177.300 -0.043 0.000 1.150 242 P CA 1.157 64.234 63.100 -0.039 0.000 0.832 242 P CB 0.490 32.166 31.700 -0.040 0.000 0.787 243 K N -1.007 119.341 120.400 -0.086 0.000 2.062 243 K HA -0.104 4.218 4.320 0.002 0.000 0.205 243 K C 2.493 179.094 176.600 0.002 0.000 1.051 243 K CA 1.221 57.456 56.287 -0.087 0.000 0.941 243 K CB -0.588 31.814 32.500 -0.163 0.000 0.719 243 K HN 0.225 nan 8.250 nan 0.000 0.440 244 Y N 1.059 121.345 120.300 -0.024 0.000 2.181 244 Y HA -0.191 4.360 4.550 0.002 0.000 0.288 244 Y C 2.355 178.225 175.900 -0.049 0.000 1.146 244 Y CA 0.228 58.314 58.100 -0.023 0.000 1.164 244 Y CB 0.007 38.469 38.460 0.004 0.000 0.982 244 Y HN 0.057 nan 8.280 nan 0.000 0.515 245 L N -0.605 120.677 121.223 0.099 0.000 2.042 245 L HA -0.291 4.050 4.340 0.002 0.000 0.210 245 L C 2.651 179.506 176.870 -0.025 0.000 1.076 245 L CA 1.787 56.632 54.840 0.008 0.000 0.749 245 L CB -0.498 41.546 42.059 -0.025 0.000 0.893 245 L HN 0.224 nan 8.230 nan 0.000 0.432 246 S N -0.178 115.504 115.700 -0.030 0.000 2.382 246 S HA -0.156 4.315 4.470 0.002 0.000 0.228 246 S C 1.829 176.354 174.600 -0.125 0.000 1.027 246 S CA 1.229 59.390 58.200 -0.066 0.000 0.991 246 S CB -0.211 62.955 63.200 -0.058 0.000 0.823 246 S HN 0.455 nan 8.310 nan 0.000 0.469 247 I N 0.690 121.181 120.570 -0.132 0.000 2.406 247 I HA -0.056 4.116 4.170 0.002 0.000 0.249 247 I C 2.252 178.110 176.117 -0.433 0.000 1.122 247 I CA 0.512 61.618 61.300 -0.322 0.000 1.431 247 I CB -0.421 37.426 38.000 -0.255 0.000 1.087 247 I HN 0.138 nan 8.210 nan 0.000 0.424 248 V N 1.390 121.193 119.914 -0.185 0.000 2.317 248 V HA -0.353 3.769 4.120 0.002 0.000 0.251 248 V C 2.485 178.490 176.094 -0.147 0.000 1.065 248 V CA 2.029 64.273 62.300 -0.093 0.000 1.049 248 V CB -0.757 31.099 31.823 0.055 0.000 0.651 248 V HN 0.407 nan 8.190 nan 0.000 0.450 249 K N -0.420 119.905 120.400 -0.125 0.000 2.057 249 K HA -0.226 4.096 4.320 0.002 0.000 0.207 249 K C 2.277 178.798 176.600 -0.132 0.000 1.049 249 K CA 1.670 57.898 56.287 -0.098 0.000 0.931 249 K CB -0.212 32.243 32.500 -0.074 0.000 0.714 249 K HN 0.582 nan 8.250 nan 0.000 0.440 250 E N 0.051 120.123 120.200 -0.214 0.000 2.077 250 E HA -0.211 4.141 4.350 0.002 0.000 0.193 250 E C 1.539 178.040 176.600 -0.166 0.000 0.989 250 E CA 1.279 57.550 56.400 -0.214 0.000 0.800 250 E CB 0.036 29.553 29.700 -0.304 0.000 0.746 250 E HN 0.312 nan 8.360 nan 0.000 0.452 251 Y N -0.162 119.967 120.300 -0.285 0.000 2.395 251 Y HA 0.114 4.665 4.550 0.003 0.000 0.293 251 Y C 2.229 177.941 175.900 -0.312 0.000 1.123 251 Y CA 0.544 58.396 58.100 -0.412 0.000 1.227 251 Y CB -0.825 36.994 38.460 -1.070 0.000 1.012 251 Y HN 0.141 nan 8.280 nan 0.000 0.552 252 A N 0.244 123.014 122.820 -0.084 0.000 1.930 252 A HA -0.233 4.088 4.320 0.002 0.000 0.217 252 A C 2.071 179.662 177.584 0.011 0.000 1.175 252 A CA 1.974 54.021 52.037 0.018 0.000 0.627 252 A CB -0.782 18.240 19.000 0.037 0.000 0.815 252 A HN 0.477 nan 8.150 nan 0.000 0.443 253 N N -0.829 117.868 118.700 -0.006 0.000 2.424 253 N HA -0.040 4.702 4.740 0.002 0.000 0.178 253 N C -0.639 174.879 175.510 0.013 0.000 1.060 253 N CA 0.839 53.888 53.050 -0.000 0.000 0.901 253 N CB 0.218 38.697 38.487 -0.013 0.000 0.979 253 N HN 0.236 nan 8.380 nan 0.000 0.451 254 D N -0.209 120.214 120.400 0.038 0.000 2.330 254 D HA 0.060 4.702 4.640 0.002 0.000 0.249 254 D C 0.142 176.493 176.300 0.086 0.000 1.306 254 D CA -0.270 53.761 54.000 0.052 0.000 0.956 254 D CB 0.805 41.645 40.800 0.065 0.000 1.261 254 D HN 0.178 nan 8.370 nan 0.000 0.544 255 Q N 2.253 122.065 119.800 0.020 0.000 2.167 255 Q HA -0.167 4.175 4.340 0.002 0.000 0.202 255 Q C 0.801 176.726 176.000 -0.124 0.000 0.970 255 Q CA 1.379 57.178 55.803 -0.006 0.000 0.855 255 Q CB 0.287 28.935 28.738 -0.150 0.000 0.911 255 Q HN 0.391 nan 8.270 nan 0.000 0.438 256 D N 0.307 120.629 120.400 -0.130 0.000 2.123 256 D HA -0.197 4.445 4.640 0.002 0.000 0.196 256 D C 1.745 178.077 176.300 0.054 0.000 0.992 256 D CA 1.310 55.260 54.000 -0.084 0.000 0.833 256 D CB 0.052 40.828 40.800 -0.041 0.000 0.954 256 D HN 0.052 nan 8.370 nan 0.000 0.455 257 K N -0.501 119.965 120.400 0.110 0.000 2.062 257 K HA -0.077 4.244 4.320 0.002 0.000 0.205 257 K C 1.961 178.679 176.600 0.196 0.000 1.051 257 K CA 0.784 57.178 56.287 0.177 0.000 0.941 257 K CB -0.954 31.680 32.500 0.224 0.000 0.719 257 K HN 0.195 nan 8.250 nan 0.000 0.440 258 F N 0.345 120.292 119.950 -0.004 0.000 2.095 258 F HA -0.153 4.375 4.527 0.002 0.000 0.298 258 F C 1.592 177.431 175.800 0.064 0.000 1.104 258 F CA 1.396 59.172 58.000 -0.373 0.000 1.232 258 F CB -0.588 38.227 39.000 -0.309 0.000 0.987 258 F HN -0.018 nan 8.300 nan 0.000 0.475 259 F N 1.367 121.101 119.950 -0.359 0.000 2.126 259 F HA -0.156 4.372 4.527 0.002 0.000 0.299 259 F C 2.386 178.068 175.800 -0.197 0.000 1.096 259 F CA 1.505 59.290 58.000 -0.360 0.000 1.255 259 F CB -1.193 37.731 39.000 -0.127 0.000 0.997 259 F HN 0.025 nan 8.300 nan 0.000 0.479 260 K N -0.209 120.247 120.400 0.093 0.000 2.025 260 K HA -0.164 4.157 4.320 0.002 0.000 0.207 260 K C 1.689 178.297 176.600 0.013 0.000 1.049 260 K CA 1.639 57.956 56.287 0.051 0.000 0.933 260 K CB -0.334 32.207 32.500 0.067 0.000 0.714 260 K HN 0.128 nan 8.250 nan 0.000 0.438 261 D N 0.351 120.760 120.400 0.016 0.000 2.144 261 D HA -0.135 4.507 4.640 0.002 0.000 0.200 261 D C 1.583 177.861 176.300 -0.037 0.000 0.978 261 D CA 0.769 54.785 54.000 0.026 0.000 0.833 261 D CB -0.211 40.668 40.800 0.133 0.000 0.961 261 D HN 0.080 nan 8.370 nan 0.000 0.470 262 F N 0.995 120.783 119.950 -0.269 0.000 2.146 262 F HA -0.173 4.355 4.527 0.002 0.000 0.298 262 F C 2.483 178.183 175.800 -0.166 0.000 1.096 262 F CA 1.313 59.152 58.000 -0.268 0.000 1.275 262 F CB -0.216 38.447 39.000 -0.563 0.000 1.008 262 F HN -0.151 nan 8.300 nan 0.000 0.480 263 S N 0.107 115.754 115.700 -0.087 0.000 2.370 263 S HA -0.221 4.250 4.470 0.002 0.000 0.226 263 S C 2.130 176.667 174.600 -0.105 0.000 1.033 263 S CA 1.637 59.782 58.200 -0.093 0.000 1.011 263 S CB -0.353 62.820 63.200 -0.046 0.000 0.852 263 S HN 0.464 nan 8.310 nan 0.000 0.457 264 K N 0.659 121.006 120.400 -0.088 0.000 2.002 264 K HA -0.020 4.301 4.320 0.002 0.000 0.209 264 K C 2.460 178.999 176.600 -0.100 0.000 1.048 264 K CA 1.257 57.500 56.287 -0.074 0.000 0.930 264 K CB -0.447 32.029 32.500 -0.040 0.000 0.714 264 K HN 0.432 nan 8.250 nan 0.000 0.438 265 A N 0.869 123.607 122.820 -0.137 0.000 1.902 265 A HA -0.171 4.150 4.320 0.002 0.000 0.217 265 A C 1.988 179.475 177.584 -0.161 0.000 1.181 265 A CA 1.199 53.153 52.037 -0.138 0.000 0.623 265 A CB -0.606 18.305 19.000 -0.150 0.000 0.818 265 A HN 0.317 nan 8.150 nan 0.000 0.443 266 F N 0.574 120.215 119.950 -0.514 0.000 2.163 266 F HA -0.051 4.478 4.527 0.002 0.000 0.297 266 F C 2.195 177.879 175.800 -0.195 0.000 1.094 266 F CA 1.723 59.446 58.000 -0.461 0.000 1.290 266 F CB -0.302 38.224 39.000 -0.791 0.000 1.017 266 F HN 0.443 nan 8.300 nan 0.000 0.483 267 E N 0.380 120.515 120.200 -0.108 0.000 2.058 267 E HA -0.311 4.040 4.350 0.002 0.000 0.194 267 E C 2.361 178.867 176.600 -0.155 0.000 0.997 267 E CA 1.613 57.937 56.400 -0.127 0.000 0.801 267 E CB -0.261 29.392 29.700 -0.078 0.000 0.746 267 E HN 0.411 nan 8.360 nan 0.000 0.450 268 K N 0.308 120.632 120.400 -0.126 0.000 2.032 268 K HA -0.204 4.118 4.320 0.002 0.000 0.209 268 K C 2.366 178.889 176.600 -0.129 0.000 1.048 268 K CA 1.330 57.551 56.287 -0.109 0.000 0.927 268 K CB -0.253 32.207 32.500 -0.067 0.000 0.712 268 K HN 0.168 nan 8.250 nan 0.000 0.441 269 L N 1.567 122.724 121.223 -0.110 0.000 2.013 269 L HA -0.179 4.163 4.340 0.002 0.000 0.212 269 L C 1.919 178.710 176.870 -0.131 0.000 1.073 269 L CA 1.663 56.467 54.840 -0.059 0.000 0.753 269 L CB -0.286 41.774 42.059 0.001 0.000 0.890 269 L HN 0.238 nan 8.230 nan 0.000 0.432 270 L N -1.162 119.922 121.223 -0.231 0.000 2.465 270 L HA -0.083 4.259 4.340 0.002 0.000 0.224 270 L C 1.700 178.488 176.870 -0.137 0.000 1.145 270 L CA 0.844 55.570 54.840 -0.190 0.000 0.834 270 L CB -0.480 41.438 42.059 -0.236 0.000 0.944 270 L HN 0.410 nan 8.230 nan 0.000 0.451 271 E N -1.087 119.018 120.200 -0.159 0.000 2.526 271 E HA 0.078 4.430 4.350 0.002 0.000 0.208 271 E C -0.051 176.391 176.600 -0.263 0.000 0.997 271 E CA -0.393 55.939 56.400 -0.113 0.000 0.961 271 E CB 0.487 30.192 29.700 0.007 0.000 1.030 271 E HN 0.303 nan 8.360 nan 0.000 0.483 272 N N 0.874 119.298 118.700 -0.460 0.000 2.412 272 N HA -0.009 4.732 4.740 0.002 0.000 0.258 272 N C 0.966 175.771 175.510 -1.175 0.000 1.236 272 N CA 1.463 53.905 53.050 -1.014 0.000 0.882 272 N CB 1.099 38.737 38.487 -1.415 0.000 1.066 272 N HN 0.361 nan 8.380 nan 0.000 0.465 273 G N 1.417 109.617 108.800 -0.999 0.000 2.194 273 G HA2 -0.244 3.717 3.960 0.002 0.000 0.236 273 G HA3 -0.244 3.717 3.960 0.002 0.000 0.236 273 G C 0.081 174.851 174.900 -0.217 0.000 0.987 273 G CA -0.206 44.674 45.100 -0.368 0.000 0.635 273 G HN 0.537 nan 8.290 nan 0.000 0.520 274 I N 1.946 122.324 120.570 -0.319 0.000 2.359 274 I HA 0.425 4.597 4.170 0.002 0.000 0.294 274 I C 0.030 175.844 176.117 -0.505 0.000 0.987 274 I CA -0.608 60.431 61.300 -0.436 0.000 1.225 274 I CB 1.890 39.545 38.000 -0.574 0.000 1.366 274 I HN -0.040 nan 8.210 nan 0.000 0.466 275 T N 6.350 120.616 114.554 -0.479 0.000 2.733 275 T HA 0.420 4.771 4.350 0.002 0.000 0.294 275 T C -0.381 174.041 174.700 -0.464 0.000 0.956 275 T CA -0.233 61.662 62.100 -0.341 0.000 0.987 275 T CB 0.020 68.767 68.868 -0.201 0.000 0.920 275 T HN 0.107 nan 8.240 nan 0.000 0.470 276 F N 4.792 124.696 119.950 -0.077 0.000 2.421 276 F HA 0.354 4.883 4.527 0.003 0.000 0.358 276 F C -1.561 174.203 175.800 -0.060 0.000 1.115 276 F CA -2.524 55.428 58.000 -0.080 0.000 1.160 276 F CB 0.084 39.013 39.000 -0.118 0.000 1.123 276 F HN 0.353 nan 8.300 nan 0.000 0.508 277 P HA -0.018 nan 4.420 nan 0.000 0.267 277 P C 0.502 177.833 177.300 0.052 0.000 1.201 277 P CA -0.264 62.865 63.100 0.048 0.000 0.775 277 P CB 0.638 32.363 31.700 0.040 0.000 0.854 278 K N 1.299 121.715 120.400 0.026 0.000 2.280 278 K HA -0.147 4.175 4.320 0.002 0.000 0.202 278 K C 0.596 177.199 176.600 0.004 0.000 1.047 278 K CA 1.678 57.972 56.287 0.012 0.000 0.942 278 K CB -0.381 32.122 32.500 0.004 0.000 0.739 278 K HN 0.391 nan 8.250 nan 0.000 0.457 279 D N 0.567 120.974 120.400 0.011 0.000 2.424 279 D HA 0.170 4.811 4.640 0.002 0.000 0.220 279 D C 0.054 176.360 176.300 0.009 0.000 1.150 279 D CA -0.374 53.630 54.000 0.005 0.000 0.831 279 D CB 0.132 40.938 40.800 0.010 0.000 0.981 279 D HN 0.305 nan 8.370 nan 0.000 0.500 280 A N 1.882 124.712 122.820 0.016 0.000 2.492 280 A HA 0.385 4.706 4.320 0.002 0.000 0.236 280 A C -1.856 175.694 177.584 -0.056 0.000 1.078 280 A CA -0.707 51.336 52.037 0.010 0.000 0.773 280 A CB -0.381 18.657 19.000 0.063 0.000 1.023 280 A HN 0.126 nan 8.150 nan 0.000 0.504 281 P HA 0.190 nan 4.420 nan 0.000 0.270 281 P C -0.115 177.012 177.300 -0.288 0.000 1.223 281 P CA -0.263 62.756 63.100 -0.135 0.000 0.785 281 P CB 0.322 31.968 31.700 -0.090 0.000 0.923 282 S N 2.125 117.671 115.700 -0.256 0.000 2.579 282 S HA 0.213 4.684 4.470 0.002 0.000 0.275 282 S C -2.012 172.285 174.600 -0.504 0.000 1.345 282 S CA -0.535 57.481 58.200 -0.307 0.000 1.031 282 S CB -0.810 62.277 63.200 -0.188 0.000 0.892 282 S HN 0.414 nan 8.310 nan 0.000 0.529 283 P HA 0.171 nan 4.420 nan 0.000 0.269 283 P C -0.845 176.230 177.300 -0.376 0.000 1.215 283 P CA -0.057 62.717 63.100 -0.543 0.000 0.780 283 P CB 0.213 31.691 31.700 -0.370 0.000 0.898 284 F N 1.382 121.225 119.950 -0.178 0.000 2.404 284 F HA 0.419 4.948 4.527 0.003 0.000 0.339 284 F C 0.763 176.329 175.800 -0.390 0.000 1.105 284 F CA -0.703 57.149 58.000 -0.246 0.000 1.087 284 F CB 0.289 39.105 39.000 -0.306 0.000 1.143 284 F HN 0.055 nan 8.300 nan 0.000 0.491 285 I N 4.400 124.893 120.570 -0.128 0.000 2.390 285 I HA 0.258 4.429 4.170 0.002 0.000 0.283 285 I C -0.882 175.154 176.117 -0.135 0.000 1.016 285 I CA -0.562 60.649 61.300 -0.149 0.000 1.151 285 I CB 0.585 38.547 38.000 -0.063 0.000 1.293 285 I HN 0.273 nan 8.210 nan 0.000 0.458 286 F N 5.168 125.147 119.950 0.048 0.000 2.418 286 F HA 0.310 4.838 4.527 0.002 0.000 0.341 286 F C 0.942 176.558 175.800 -0.307 0.000 1.120 286 F CA -0.507 57.337 58.000 -0.260 0.000 1.232 286 F CB 0.399 38.910 39.000 -0.814 0.000 1.175 286 F HN 0.259 nan 8.300 nan 0.000 0.569 287 K N 1.318 121.675 120.400 -0.072 0.000 2.270 287 K HA 0.215 4.536 4.320 0.002 0.000 0.276 287 K C 0.287 176.813 176.600 -0.125 0.000 1.023 287 K CA -0.328 55.926 56.287 -0.055 0.000 0.955 287 K CB 0.669 33.182 32.500 0.023 0.000 0.975 287 K HN 0.794 nan 8.250 nan 0.000 0.471 288 T N -1.006 113.573 114.554 0.042 0.000 2.813 288 T HA 0.165 4.516 4.350 0.002 0.000 0.297 288 T C 1.855 176.661 174.700 0.177 0.000 1.036 288 T CA -0.583 61.635 62.100 0.198 0.000 1.044 288 T CB 0.444 69.410 68.868 0.163 0.000 0.993 288 T HN 0.428 nan 8.240 nan 0.000 0.535 289 L N 0.155 121.502 121.223 0.208 0.000 2.042 289 L HA -0.107 4.234 4.340 0.002 0.000 0.210 289 L C 3.164 180.089 176.870 0.092 0.000 1.076 289 L CA 1.802 56.722 54.840 0.132 0.000 0.749 289 L CB -0.663 41.458 42.059 0.102 0.000 0.893 289 L HN 0.856 nan 8.230 nan 0.000 0.432 290 E N 0.830 121.082 120.200 0.088 0.000 2.085 290 E HA -0.267 4.084 4.350 0.002 0.000 0.194 290 E C 1.869 178.506 176.600 0.061 0.000 0.994 290 E CA 1.622 58.063 56.400 0.069 0.000 0.801 290 E CB 0.022 29.762 29.700 0.067 0.000 0.743 290 E HN 0.552 nan 8.360 nan 0.000 0.453 291 E N -0.207 120.032 120.200 0.065 0.000 2.333 291 E HA -0.161 4.190 4.350 0.002 0.000 0.198 291 E C 1.817 178.447 176.600 0.049 0.000 1.007 291 E CA 0.674 57.106 56.400 0.053 0.000 0.845 291 E CB 0.055 29.786 29.700 0.051 0.000 0.766 291 E HN 0.341 nan 8.360 nan 0.000 0.507 292 Q N -0.898 118.935 119.800 0.055 0.000 2.319 292 Q HA 0.127 4.469 4.340 0.002 0.000 0.202 292 Q C 0.755 176.781 176.000 0.044 0.000 0.896 292 Q CA 0.291 56.124 55.803 0.050 0.000 0.942 292 Q CB 1.124 29.894 28.738 0.054 0.000 1.083 292 Q HN 0.314 nan 8.270 nan 0.000 0.510 293 G N 1.179 110.006 108.800 0.044 0.000 2.249 293 G HA2 -0.248 3.713 3.960 0.002 0.000 0.273 293 G HA3 -0.248 3.713 3.960 0.002 0.000 0.273 293 G C -0.214 174.709 174.900 0.039 0.000 1.036 293 G CA 0.040 45.164 45.100 0.039 0.000 0.824 293 G HN 0.127 nan 8.290 nan 0.000 0.504 294 L N 0.000 121.250 121.223 0.046 0.000 2.949 294 L HA 0.000 4.341 4.340 0.002 0.000 0.249 294 L CA 0.000 54.867 54.840 0.044 0.000 0.813 294 L CB 0.000 42.090 42.059 0.051 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502