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 5ccp_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVRLAWLI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTHLK 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 0.000 176.651 176.870 -0.366 0.000 1.165 4 L CA 0.000 54.693 54.840 -0.245 0.000 0.813 4 L CB 0.000 41.860 42.059 -0.332 0.000 0.961 5 V N 1.520 121.192 119.914 -0.403 0.000 2.448 5 V HA 0.525 4.646 4.120 0.002 0.000 0.295 5 V C -0.848 174.922 176.094 -0.540 0.000 1.025 5 V CA -0.598 61.475 62.300 -0.378 0.000 0.859 5 V CB 1.661 33.363 31.823 -0.201 0.000 0.988 5 V HN 0.600 nan 8.190 nan 0.000 0.431 6 H N 3.576 122.425 119.070 -0.369 0.000 2.718 6 H HA 0.446 5.003 4.556 0.002 0.000 0.295 6 H C -0.520 174.453 175.328 -0.591 0.000 1.051 6 H CA -0.355 55.246 56.048 -0.744 0.000 1.260 6 H CB 1.763 30.705 29.762 -1.366 0.000 1.403 6 H HN 0.376 nan 8.280 nan 0.000 0.488 7 V N 2.301 122.100 119.914 -0.193 0.000 2.509 7 V HA 0.341 4.462 4.120 0.002 0.000 0.284 7 V C 0.835 176.954 176.094 0.041 0.000 1.047 7 V CA -0.845 61.389 62.300 -0.111 0.000 0.952 7 V CB 1.310 33.106 31.823 -0.045 0.000 0.988 7 V HN 0.843 nan 8.190 nan 0.000 0.469 8 A N 3.741 126.506 122.820 -0.092 0.000 2.409 8 A HA 0.526 4.847 4.320 0.002 0.000 0.262 8 A C 0.374 178.008 177.584 0.083 0.000 1.113 8 A CA 0.051 52.098 52.037 0.016 0.000 0.790 8 A CB 0.453 19.372 19.000 -0.134 0.000 1.046 8 A HN 0.808 nan 8.150 nan 0.000 0.496 9 S N 2.787 118.550 115.700 0.106 0.000 2.640 9 S HA 0.432 4.903 4.470 0.002 0.000 0.320 9 S C -0.292 174.374 174.600 0.110 0.000 1.097 9 S CA -0.573 57.686 58.200 0.098 0.000 1.092 9 S CB 0.372 63.632 63.200 0.099 0.000 0.988 9 S HN 0.712 nan 8.310 nan 0.000 0.470 10 V N 5.016 125.003 119.914 0.122 0.000 2.720 10 V HA -0.008 4.113 4.120 0.002 0.000 0.307 10 V C 0.586 176.803 176.094 0.204 0.000 1.071 10 V CA 0.275 62.680 62.300 0.176 0.000 1.199 10 V CB -0.082 31.847 31.823 0.177 0.000 0.900 10 V HN 0.833 nan 8.190 nan 0.000 0.494 11 E N 3.815 124.198 120.200 0.306 0.000 2.480 11 E HA 0.016 4.367 4.350 0.002 0.000 0.258 11 E C 0.296 176.982 176.600 0.143 0.000 0.984 11 E CA 0.191 56.755 56.400 0.275 0.000 0.930 11 E CB 0.131 30.107 29.700 0.459 0.000 0.936 11 E HN 0.437 nan 8.360 nan 0.000 0.466 12 K N 2.227 122.683 120.400 0.094 0.000 2.405 12 K HA -0.078 4.243 4.320 0.002 0.000 0.273 12 K C 0.847 177.428 176.600 -0.032 0.000 1.116 12 K CA 1.042 57.352 56.287 0.037 0.000 1.155 12 K CB -0.313 32.209 32.500 0.036 0.000 0.858 12 K HN 0.821 nan 8.250 nan 0.000 0.477 13 G N 3.362 112.151 108.800 -0.018 0.000 2.153 13 G HA2 -0.261 3.700 3.960 0.002 0.000 0.252 13 G HA3 -0.261 3.700 3.960 0.002 0.000 0.252 13 G C -0.201 174.625 174.900 -0.123 0.000 0.994 13 G CA -0.004 45.062 45.100 -0.057 0.000 0.698 13 G HN 0.524 nan 8.290 nan 0.000 0.521 14 R N 0.372 120.794 120.500 -0.129 0.000 2.486 14 R HA 0.750 5.092 4.340 0.002 0.000 0.286 14 R C 0.628 176.945 176.300 0.028 0.000 0.999 14 R CA 0.267 56.215 56.100 -0.253 0.000 0.993 14 R CB 1.537 31.509 30.300 -0.546 0.000 1.084 14 R HN 0.644 nan 8.270 nan 0.000 0.487 15 S N 0.375 116.068 115.700 -0.012 0.000 2.823 15 S HA 0.190 4.661 4.470 0.002 0.000 0.316 15 S C 0.933 175.636 174.600 0.172 0.000 1.116 15 S CA -0.700 57.606 58.200 0.176 0.000 0.911 15 S CB 0.440 63.714 63.200 0.123 0.000 1.276 15 S HN 0.637 nan 8.310 nan 0.000 0.565 16 Y N 1.623 121.863 120.300 -0.099 0.000 2.081 16 Y HA -0.166 4.385 4.550 0.002 0.000 0.280 16 Y C 2.138 177.973 175.900 -0.108 0.000 1.163 16 Y CA 2.696 60.524 58.100 -0.454 0.000 1.135 16 Y CB -0.971 37.234 38.460 -0.424 0.000 0.970 16 Y HN 0.803 nan 8.280 nan 0.000 0.498 17 E N 0.558 120.610 120.200 -0.248 0.000 2.097 17 E HA -0.230 4.121 4.350 0.002 0.000 0.196 17 E C 1.904 178.372 176.600 -0.222 0.000 1.000 17 E CA 1.770 58.010 56.400 -0.267 0.000 0.804 17 E CB -0.352 29.298 29.700 -0.083 0.000 0.740 17 E HN 0.613 nan 8.360 nan 0.000 0.454 18 D N -0.360 119.918 120.400 -0.203 0.000 2.097 18 D HA -0.154 4.487 4.640 0.002 0.000 0.195 18 D C 1.809 177.977 176.300 -0.221 0.000 0.989 18 D CA 0.999 54.852 54.000 -0.244 0.000 0.827 18 D CB -0.292 40.171 40.800 -0.562 0.000 0.966 18 D HN 0.205 nan 8.370 nan 0.000 0.456 19 F N 1.054 120.994 119.950 -0.017 0.000 2.186 19 F HA -0.133 4.395 4.527 0.002 0.000 0.299 19 F C 2.691 178.245 175.800 -0.410 0.000 1.090 19 F CA 0.687 58.655 58.000 -0.053 0.000 1.307 19 F CB -0.594 38.564 39.000 0.263 0.000 1.019 19 F HN -0.125 nan 8.300 nan 0.000 0.489 20 Q N 1.116 120.759 119.800 -0.260 0.000 2.152 20 Q HA -0.222 4.119 4.340 0.002 0.000 0.206 20 Q C 1.867 177.717 176.000 -0.250 0.000 0.985 20 Q CA 1.901 57.492 55.803 -0.353 0.000 0.863 20 Q CB -0.246 28.251 28.738 -0.401 0.000 0.904 20 Q HN 0.324 nan 8.270 nan 0.000 0.422 21 K N -1.115 119.162 120.400 -0.205 0.000 2.097 21 K HA -0.064 4.257 4.320 0.002 0.000 0.205 21 K C 1.988 178.350 176.600 -0.397 0.000 1.050 21 K CA 1.294 57.498 56.287 -0.140 0.000 0.938 21 K CB -0.038 32.492 32.500 0.050 0.000 0.718 21 K HN 0.054 nan 8.250 nan 0.000 0.442 22 V N 0.680 120.193 119.914 -0.668 0.000 2.343 22 V HA -0.268 3.853 4.120 0.002 0.000 0.247 22 V C 2.023 177.773 176.094 -0.573 0.000 1.051 22 V CA 1.646 63.337 62.300 -1.015 0.000 1.036 22 V CB -0.565 30.713 31.823 -0.908 0.000 0.654 22 V HN 0.272 nan 8.190 nan 0.000 0.451 23 Y N 1.716 121.644 120.300 -0.621 0.000 2.097 23 Y HA -0.290 4.261 4.550 0.002 0.000 0.282 23 Y C 2.404 178.110 175.900 -0.324 0.000 1.152 23 Y CA 2.262 60.033 58.100 -0.548 0.000 1.136 23 Y CB -0.696 37.303 38.460 -0.769 0.000 0.975 23 Y HN 0.317 nan 8.280 nan 0.000 0.498 24 N N -0.180 118.561 118.700 0.069 0.000 2.149 24 N HA -0.236 4.505 4.740 0.002 0.000 0.188 24 N C 1.917 177.392 175.510 -0.059 0.000 1.019 24 N CA 0.820 53.908 53.050 0.064 0.000 0.857 24 N CB -0.323 38.196 38.487 0.052 0.000 0.997 24 N HN 0.510 nan 8.380 nan 0.000 0.426 25 A N 1.119 123.876 122.820 -0.105 0.000 1.930 25 A HA -0.069 4.252 4.320 0.002 0.000 0.217 25 A C 2.110 179.611 177.584 -0.139 0.000 1.175 25 A CA 0.882 52.877 52.037 -0.070 0.000 0.627 25 A CB -0.452 18.569 19.000 0.036 0.000 0.815 25 A HN 0.174 nan 8.150 nan 0.000 0.443 26 I N -0.268 120.172 120.570 -0.216 0.000 2.252 26 I HA -0.264 3.907 4.170 0.002 0.000 0.245 26 I C 2.957 179.017 176.117 -0.096 0.000 1.102 26 I CA 1.018 62.223 61.300 -0.158 0.000 1.385 26 I CB -0.243 37.619 38.000 -0.230 0.000 1.064 26 I HN 0.351 nan 8.210 nan 0.000 0.414 27 A N 0.659 123.344 122.820 -0.224 0.000 1.933 27 A HA -0.168 4.153 4.320 0.002 0.000 0.218 27 A C 2.264 179.827 177.584 -0.036 0.000 1.175 27 A CA 1.485 53.423 52.037 -0.164 0.000 0.628 27 A CB -0.806 18.058 19.000 -0.226 0.000 0.814 27 A HN 0.400 nan 8.150 nan 0.000 0.444 28 L N -0.992 120.210 121.223 -0.034 0.000 2.156 28 L HA -0.097 4.244 4.340 0.002 0.000 0.208 28 L C 2.561 179.429 176.870 -0.003 0.000 1.095 28 L CA 1.550 56.387 54.840 -0.005 0.000 0.770 28 L CB -0.291 41.763 42.059 -0.009 0.000 0.914 28 L HN 0.417 nan 8.230 nan 0.000 0.439 29 K N 0.580 120.956 120.400 -0.041 0.000 2.217 29 K HA -0.117 4.204 4.320 0.002 0.000 0.202 29 K C 2.112 178.806 176.600 0.156 0.000 1.051 29 K CA 0.852 57.094 56.287 -0.074 0.000 0.952 29 K CB 0.088 32.346 32.500 -0.404 0.000 0.736 29 K HN 0.258 nan 8.250 nan 0.000 0.453 30 L N 0.491 121.871 121.223 0.262 0.000 2.093 30 L HA -0.138 4.203 4.340 0.002 0.000 0.208 30 L C 2.759 179.740 176.870 0.185 0.000 1.085 30 L CA 1.124 56.129 54.840 0.274 0.000 0.755 30 L CB -0.315 41.819 42.059 0.126 0.000 0.904 30 L HN 0.224 nan 8.230 nan 0.000 0.435 31 R N 0.261 120.834 120.500 0.122 0.000 2.115 31 R HA -0.208 4.133 4.340 0.002 0.000 0.230 31 R C 2.151 178.519 176.300 0.113 0.000 1.111 31 R CA 1.690 57.852 56.100 0.104 0.000 0.976 31 R CB 0.006 30.350 30.300 0.072 0.000 0.870 31 R HN 0.446 nan 8.270 nan 0.000 0.445 32 E N 0.003 120.266 120.200 0.104 0.000 2.086 32 E HA -0.100 4.251 4.350 0.002 0.000 0.190 32 E C -0.156 176.524 176.600 0.134 0.000 0.975 32 E CA 0.766 57.223 56.400 0.095 0.000 0.813 32 E CB 0.180 29.908 29.700 0.047 0.000 0.768 32 E HN 0.166 nan 8.360 nan 0.000 0.457 33 D N 2.088 122.601 120.400 0.189 0.000 2.994 33 D HA -0.017 4.624 4.640 0.002 0.000 0.240 33 D C -0.171 176.307 176.300 0.296 0.000 1.195 33 D CA 0.135 54.293 54.000 0.264 0.000 0.957 33 D CB 0.426 41.455 40.800 0.381 0.000 1.105 33 D HN 0.314 nan 8.370 nan 0.000 0.477 34 D N -1.285 119.235 120.400 0.200 0.000 2.349 34 D HA -0.098 4.543 4.640 0.002 0.000 0.224 34 D C 1.112 177.427 176.300 0.025 0.000 1.029 34 D CA 0.255 54.357 54.000 0.170 0.000 0.879 34 D CB 0.142 41.063 40.800 0.202 0.000 0.906 34 D HN 0.012 nan 8.370 nan 0.000 0.528 35 E N -0.748 119.365 120.200 -0.145 0.000 2.299 35 E HA -0.019 4.332 4.350 0.002 0.000 0.193 35 E C 0.116 176.358 176.600 -0.596 0.000 0.998 35 E CA -0.288 55.627 56.400 -0.809 0.000 0.851 35 E CB -0.824 28.573 29.700 -0.506 0.000 0.795 35 E HN 0.596 nan 8.360 nan 0.000 0.492 36 Y N 2.236 122.329 120.300 -0.345 0.000 2.987 36 Y HA -0.072 4.479 4.550 0.002 0.000 0.339 36 Y C 0.485 176.175 175.900 -0.351 0.000 1.272 36 Y CA 0.505 58.363 58.100 -0.403 0.000 1.562 36 Y CB -0.024 37.938 38.460 -0.829 0.000 1.253 36 Y HN 0.095 nan 8.280 nan 0.000 0.604 37 D N 5.281 124.961 120.400 -1.200 0.000 2.803 37 D HA -0.302 4.339 4.640 0.002 0.000 0.233 37 D C -0.389 175.700 176.300 -0.353 0.000 1.182 37 D CA 1.445 54.965 54.000 -0.799 0.000 0.726 37 D CB -1.238 39.067 40.800 -0.824 0.000 0.987 37 D HN 0.816 nan 8.370 nan 0.000 0.412 38 N N 0.756 119.291 118.700 -0.275 0.000 2.725 38 N HA -0.301 4.440 4.740 0.002 0.000 0.251 38 N C -0.016 175.536 175.510 0.070 0.000 1.031 38 N CA 1.374 54.389 53.050 -0.059 0.000 0.720 38 N CB -1.276 37.233 38.487 0.036 0.000 0.930 38 N HN 0.673 nan 8.380 nan 0.000 0.543 39 Y N -3.975 116.301 120.300 -0.039 0.000 4.879 39 Y HA -0.291 4.261 4.550 0.002 0.000 0.247 39 Y C 1.582 177.489 175.900 0.011 0.000 0.985 39 Y CA 0.919 59.021 58.100 0.004 0.000 2.000 39 Y CB -2.079 36.391 38.460 0.017 0.000 1.519 39 Y HN 0.395 nan 8.280 nan 0.000 0.613 40 I N -0.308 120.274 120.570 0.019 0.000 2.584 40 I HA 0.196 4.367 4.170 0.002 0.000 0.255 40 I C 1.632 177.794 176.117 0.075 0.000 1.145 40 I CA 1.235 62.567 61.300 0.052 0.000 1.462 40 I CB -0.189 37.823 38.000 0.020 0.000 1.102 40 I HN 0.507 nan 8.210 nan 0.000 0.433 41 G N -0.198 108.640 108.800 0.064 0.000 2.661 41 G HA2 -0.260 3.701 3.960 0.002 0.000 0.685 41 G HA3 -0.260 3.701 3.960 0.002 0.000 0.685 41 G C -0.416 174.563 174.900 0.131 0.000 1.298 41 G CA -0.548 44.628 45.100 0.127 0.000 0.855 41 G HN 0.088 nan 8.290 nan 0.000 0.560 42 Y N 1.597 121.892 120.300 -0.009 0.000 2.490 42 Y HA 0.245 4.796 4.550 0.001 0.000 0.281 42 Y C 2.721 178.468 175.900 -0.255 0.000 1.174 42 Y CA 1.394 59.330 58.100 -0.274 0.000 1.295 42 Y CB 0.125 38.063 38.460 -0.870 0.000 1.062 42 Y HN 0.832 nan 8.280 nan 0.000 0.522 43 G N 1.731 110.529 108.800 -0.004 0.000 2.553 43 G HA2 -0.278 3.683 3.960 0.002 0.000 0.218 43 G HA3 -0.278 3.683 3.960 0.002 0.000 0.218 43 G C -0.553 174.358 174.900 0.019 0.000 1.195 43 G CA 1.040 46.130 45.100 -0.017 0.000 0.779 43 G HN 0.282 nan 8.290 nan 0.000 0.577 44 P HA -0.105 nan 4.420 nan 0.000 0.214 44 P C 2.167 179.536 177.300 0.116 0.000 1.163 44 P CA 1.152 64.312 63.100 0.101 0.000 0.889 44 P CB -0.338 31.443 31.700 0.135 0.000 0.790 45 V N -0.611 119.374 119.914 0.119 0.000 2.469 45 V HA -0.226 3.895 4.120 0.002 0.000 0.251 45 V C 2.155 178.282 176.094 0.055 0.000 1.064 45 V CA 1.679 64.047 62.300 0.113 0.000 1.066 45 V CB -1.122 30.779 31.823 0.130 0.000 0.667 45 V HN 0.001 nan 8.190 nan 0.000 0.461 46 L N -1.067 120.156 121.223 -0.001 0.000 2.072 46 L HA -0.093 4.248 4.340 0.002 0.000 0.205 46 L C 2.490 179.410 176.870 0.082 0.000 1.079 46 L CA 1.278 56.108 54.840 -0.016 0.000 0.752 46 L CB -0.615 41.386 42.059 -0.097 0.000 0.906 46 L HN 0.224 nan 8.230 nan 0.000 0.436 47 V N 0.013 119.992 119.914 0.108 0.000 2.295 47 V HA -0.308 3.813 4.120 0.002 0.000 0.246 47 V C 2.668 178.928 176.094 0.277 0.000 1.049 47 V CA 1.923 64.339 62.300 0.193 0.000 1.024 47 V CB -0.672 31.214 31.823 0.105 0.000 0.648 47 V HN 0.451 nan 8.190 nan 0.000 0.447 48 R N -0.380 120.261 120.500 0.236 0.000 2.096 48 R HA -0.179 4.162 4.340 0.002 0.000 0.235 48 R C 2.278 178.708 176.300 0.217 0.000 1.127 48 R CA 1.688 57.987 56.100 0.332 0.000 0.968 48 R CB -0.343 30.120 30.300 0.271 0.000 0.861 48 R HN 0.447 nan 8.270 nan 0.000 0.440 49 L N 0.707 121.968 121.223 0.063 0.000 2.017 49 L HA -0.081 4.260 4.340 0.002 0.000 0.208 49 L C 2.220 179.047 176.870 -0.071 0.000 1.073 49 L CA 2.271 57.036 54.840 -0.125 0.000 0.745 49 L CB -0.834 41.124 42.059 -0.169 0.000 0.894 49 L HN 0.213 nan 8.230 nan 0.000 0.432 50 A N -0.469 122.417 122.820 0.109 0.000 2.019 50 A HA -0.240 4.081 4.320 0.002 0.000 0.219 50 A C 2.203 179.917 177.584 0.217 0.000 1.164 50 A CA 1.604 53.740 52.037 0.165 0.000 0.644 50 A CB -1.240 17.925 19.000 0.275 0.000 0.805 50 A HN 0.848 nan 8.150 nan 0.000 0.449 51 W N 0.339 121.737 121.300 0.162 0.000 2.441 51 W HA -0.050 4.611 4.660 0.002 0.000 0.302 51 W C 1.266 177.853 176.519 0.114 0.000 1.191 51 W CA 1.060 58.516 57.345 0.186 0.000 1.327 51 W CB -0.597 29.017 29.460 0.257 0.000 1.128 51 W HN 0.222 nan 8.180 nan 0.000 0.522 52 L N 1.643 122.511 121.223 -0.591 0.000 2.191 52 L HA -0.222 4.119 4.340 0.002 0.000 0.212 52 L C 2.586 179.215 176.870 -0.402 0.000 1.103 52 L CA 1.557 55.960 54.840 -0.729 0.000 0.769 52 L CB -0.730 41.034 42.059 -0.492 0.000 0.908 52 L HN 0.071 nan 8.230 nan 0.000 0.438 53 I N -4.755 115.657 120.570 -0.263 0.000 2.876 53 I HA -0.026 4.145 4.170 0.002 0.000 0.264 53 I C 2.197 178.296 176.117 -0.030 0.000 1.204 53 I CA 0.999 62.225 61.300 -0.122 0.000 1.485 53 I CB -0.345 37.606 38.000 -0.082 0.000 1.103 53 I HN -0.094 nan 8.210 nan 0.000 0.446 54 S N 1.123 116.796 115.700 -0.045 0.000 2.478 54 S HA 0.178 4.649 4.470 0.002 0.000 0.222 54 S C 1.938 176.562 174.600 0.040 0.000 1.008 54 S CA 0.738 58.950 58.200 0.020 0.000 0.928 54 S CB -0.278 62.959 63.200 0.061 0.000 0.781 54 S HN 0.704 nan 8.310 nan 0.000 0.518 55 G N 1.527 110.250 108.800 -0.129 0.000 2.848 55 G HA2 -0.064 3.897 3.960 0.002 0.000 0.208 55 G HA3 -0.064 3.897 3.960 0.002 0.000 0.208 55 G C 1.246 176.136 174.900 -0.016 0.000 1.152 55 G CA 1.042 46.054 45.100 -0.147 0.000 0.789 55 G HN 0.592 nan 8.290 nan 0.000 0.531 56 T N -3.479 111.090 114.554 0.025 0.000 3.148 56 T HA 0.023 4.374 4.350 0.002 0.000 0.253 56 T C 0.793 175.575 174.700 0.137 0.000 1.134 56 T CA -0.738 61.404 62.100 0.070 0.000 1.051 56 T CB -0.063 68.854 68.868 0.082 0.000 0.959 56 T HN 0.212 nan 8.240 nan 0.000 0.525 57 W N 2.843 124.129 121.300 -0.022 0.000 2.170 57 W HA 0.388 5.049 4.660 0.002 0.000 0.342 57 W C -0.506 175.991 176.519 -0.038 0.000 1.294 57 W CA -0.231 57.107 57.345 -0.012 0.000 1.246 57 W CB 0.396 29.854 29.460 -0.003 0.000 1.156 57 W HN 0.019 nan 8.180 nan 0.000 0.572 58 D N 4.478 124.413 120.400 -0.775 0.000 2.421 58 D HA 0.059 4.700 4.640 0.002 0.000 0.254 58 D C 0.938 176.439 176.300 -1.333 0.000 1.238 58 D CA -0.407 53.103 54.000 -0.817 0.000 0.919 58 D CB 1.040 41.644 40.800 -0.327 0.000 1.152 58 D HN 0.567 nan 8.370 nan 0.000 0.552 59 K N 2.229 121.637 120.400 -1.654 0.000 2.362 59 K HA -0.194 4.127 4.320 0.002 0.000 0.202 59 K C 0.479 176.646 176.600 -0.722 0.000 1.045 59 K CA 1.327 56.768 56.287 -1.410 0.000 0.936 59 K CB -0.152 31.778 32.500 -0.950 0.000 0.747 59 K HN 0.405 nan 8.250 nan 0.000 0.467 60 H N 1.109 119.913 119.070 -0.443 0.000 2.403 60 H HA -0.027 4.530 4.556 0.002 0.000 0.298 60 H C 0.641 175.856 175.328 -0.189 0.000 1.059 60 H CA 1.482 57.382 56.048 -0.247 0.000 1.363 60 H CB 0.174 29.823 29.762 -0.188 0.000 1.410 60 H HN 0.637 nan 8.280 nan 0.000 0.528 61 D N -2.032 118.308 120.400 -0.099 0.000 2.582 61 D HA 0.048 4.689 4.640 0.002 0.000 0.246 61 D C 0.093 176.357 176.300 -0.060 0.000 1.334 61 D CA -0.325 53.639 54.000 -0.060 0.000 0.805 61 D CB -0.396 40.382 40.800 -0.036 0.000 1.087 61 D HN 0.045 nan 8.370 nan 0.000 0.499 62 N N 0.439 119.072 118.700 -0.111 0.000 2.713 62 N HA -0.185 4.556 4.740 0.002 0.000 0.251 62 N C -0.576 175.065 175.510 0.218 0.000 1.117 62 N CA 1.391 54.497 53.050 0.093 0.000 0.770 62 N CB -1.646 36.914 38.487 0.123 0.000 1.137 62 N HN 0.638 nan 8.380 nan 0.000 0.566 63 T N -3.020 111.578 114.554 0.073 0.000 2.882 63 T HA 0.624 4.975 4.350 0.002 0.000 0.287 63 T C 1.246 176.085 174.700 0.232 0.000 1.014 63 T CA 0.329 62.529 62.100 0.167 0.000 1.049 63 T CB 1.571 70.486 68.868 0.079 0.000 1.001 63 T HN 1.032 nan 8.240 nan 0.000 0.525 64 G N 0.304 109.254 108.800 0.250 0.000 2.598 64 G HA2 0.339 4.300 3.960 0.002 0.000 0.244 64 G HA3 0.339 4.300 3.960 0.002 0.000 0.244 64 G C 0.393 175.500 174.900 0.345 0.000 1.302 64 G CA 0.075 45.327 45.100 0.253 0.000 0.903 64 G HN 2.777 nan 8.290 nan 0.000 0.575 65 G N -2.803 106.174 108.800 0.295 0.000 2.757 65 G HA2 0.293 4.254 3.960 0.002 0.000 0.638 65 G HA3 0.293 4.254 3.960 0.002 0.000 0.638 65 G C 1.258 176.217 174.900 0.099 0.000 1.344 65 G CA 1.269 46.477 45.100 0.181 0.000 0.855 65 G HN 2.496 nan 8.290 nan 0.000 0.537 66 S N -1.213 114.512 115.700 0.042 0.000 2.453 66 S HA -0.107 4.364 4.470 0.002 0.000 0.231 66 S C 1.926 176.582 174.600 0.093 0.000 1.005 66 S CA 1.852 60.101 58.200 0.082 0.000 0.949 66 S CB -0.375 62.862 63.200 0.063 0.000 0.774 66 S HN 1.395 nan 8.310 nan 0.000 0.510 67 Y N 2.880 123.111 120.300 -0.115 0.000 2.062 67 Y HA -0.203 4.349 4.550 0.002 0.000 0.276 67 Y C 2.381 178.221 175.900 -0.099 0.000 1.189 67 Y CA 1.832 59.832 58.100 -0.167 0.000 1.130 67 Y CB -0.959 37.278 38.460 -0.371 0.000 0.959 67 Y HN 0.381 nan 8.280 nan 0.000 0.499 68 G N -1.736 107.102 108.800 0.063 0.000 2.813 68 G HA2 0.192 4.153 3.960 0.002 0.000 0.209 68 G HA3 0.192 4.153 3.960 0.002 0.000 0.209 68 G C 1.227 176.165 174.900 0.064 0.000 1.150 68 G CA 0.325 45.460 45.100 0.058 0.000 0.785 68 G HN 0.953 nan 8.290 nan 0.000 0.535 69 G N 0.551 109.410 108.800 0.099 0.000 2.283 69 G HA2 -0.326 3.635 3.960 0.002 0.000 0.280 69 G HA3 -0.326 3.635 3.960 0.002 0.000 0.280 69 G C 1.270 176.273 174.900 0.173 0.000 1.029 69 G CA 1.517 46.715 45.100 0.163 0.000 0.840 69 G HN 1.100 nan 8.290 nan 0.000 0.505 70 T N -3.381 111.310 114.554 0.228 0.000 2.929 70 T HA -0.208 4.143 4.350 0.002 0.000 0.271 70 T C 1.879 176.706 174.700 0.212 0.000 1.085 70 T CA 1.634 63.889 62.100 0.259 0.000 1.125 70 T CB -0.223 68.863 68.868 0.362 0.000 0.874 70 T HN 0.828 nan 8.240 nan 0.000 0.494 71 Y N 3.551 123.946 120.300 0.158 0.000 2.365 71 Y HA -0.206 4.345 4.550 0.002 0.000 0.287 71 Y C 2.468 178.414 175.900 0.077 0.000 1.162 71 Y CA 1.398 59.554 58.100 0.093 0.000 1.260 71 Y CB -0.458 37.957 38.460 -0.075 0.000 0.976 71 Y HN 0.372 nan 8.280 nan 0.000 0.548 72 R N -0.971 119.460 120.500 -0.116 0.000 2.237 72 R HA -0.075 4.266 4.340 0.002 0.000 0.219 72 R C -0.349 175.652 176.300 -0.497 0.000 1.080 72 R CA 0.476 56.355 56.100 -0.367 0.000 0.995 72 R CB -0.727 29.406 30.300 -0.277 0.000 0.875 72 R HN 0.172 nan 8.270 nan 0.000 0.462 73 F N 1.189 121.083 119.950 -0.093 0.000 2.379 73 F HA 0.232 4.760 4.527 0.002 0.000 0.332 73 F C 1.680 177.423 175.800 -0.095 0.000 1.096 73 F CA -1.006 56.943 58.000 -0.086 0.000 1.105 73 F CB 1.400 40.396 39.000 -0.007 0.000 1.189 73 F HN -0.316 nan 8.300 nan 0.000 0.515 74 K N 1.160 121.632 120.400 0.119 0.000 2.052 74 K HA -0.275 4.046 4.320 0.002 0.000 0.215 74 K C 2.091 178.760 176.600 0.114 0.000 1.053 74 K CA 2.073 58.404 56.287 0.074 0.000 0.934 74 K CB -0.482 32.044 32.500 0.044 0.000 0.717 74 K HN 0.735 nan 8.250 nan 0.000 0.450 75 K N 0.450 120.916 120.400 0.109 0.000 2.015 75 K HA -0.285 4.036 4.320 0.002 0.000 0.216 75 K C 2.417 179.081 176.600 0.107 0.000 1.052 75 K CA 2.411 58.754 56.287 0.094 0.000 0.937 75 K CB -0.269 32.280 32.500 0.081 0.000 0.719 75 K HN 0.456 nan 8.250 nan 0.000 0.446 76 E N -0.718 119.565 120.200 0.139 0.000 2.106 76 E HA -0.186 4.165 4.350 0.002 0.000 0.192 76 E C 1.913 178.588 176.600 0.124 0.000 0.984 76 E CA 0.925 57.413 56.400 0.148 0.000 0.806 76 E CB -0.176 29.646 29.700 0.203 0.000 0.750 76 E HN 0.393 nan 8.360 nan 0.000 0.458 77 F N 1.729 121.580 119.950 -0.165 0.000 2.171 77 F HA -0.119 4.409 4.527 0.002 0.000 0.300 77 F C 1.515 177.251 175.800 -0.107 0.000 1.090 77 F CA 1.261 59.050 58.000 -0.351 0.000 1.293 77 F CB 0.123 38.745 39.000 -0.629 0.000 1.013 77 F HN 0.032 nan 8.300 nan 0.000 0.486 78 N N 0.491 119.226 118.700 0.059 0.000 2.314 78 N HA -0.053 4.688 4.740 0.002 0.000 0.200 78 N C -0.365 175.151 175.510 0.011 0.000 1.135 78 N CA 0.193 53.258 53.050 0.024 0.000 0.835 78 N CB -0.584 37.948 38.487 0.075 0.000 0.989 78 N HN 0.260 nan 8.380 nan 0.000 0.478 79 D N 1.964 122.374 120.400 0.018 0.000 2.472 79 D HA 0.017 4.658 4.640 0.002 0.000 0.248 79 D C -1.350 174.956 176.300 0.010 0.000 1.174 79 D CA -1.633 52.384 54.000 0.028 0.000 0.883 79 D CB 1.399 42.225 40.800 0.044 0.000 1.149 79 D HN 0.026 nan 8.370 nan 0.000 0.488 80 P HA -0.138 nan 4.420 nan 0.000 0.217 80 P C 1.038 178.356 177.300 0.029 0.000 1.151 80 P CA 1.070 64.184 63.100 0.023 0.000 0.849 80 P CB 0.165 31.883 31.700 0.030 0.000 0.787 81 S N -1.127 114.593 115.700 0.033 0.000 2.507 81 S HA -0.035 4.436 4.470 0.002 0.000 0.235 81 S C 1.314 175.927 174.600 0.023 0.000 0.988 81 S CA 0.727 58.951 58.200 0.041 0.000 0.944 81 S CB -0.689 62.533 63.200 0.037 0.000 0.762 81 S HN 0.217 nan 8.310 nan 0.000 0.526 82 N N 1.411 120.108 118.700 -0.005 0.000 2.230 82 N HA 0.301 5.042 4.740 0.002 0.000 0.202 82 N C 0.089 175.570 175.510 -0.049 0.000 1.119 82 N CA -0.040 52.986 53.050 -0.041 0.000 0.851 82 N CB 0.166 38.635 38.487 -0.031 0.000 0.990 82 N HN 0.324 nan 8.380 nan 0.000 0.497 83 A N 0.004 122.813 122.820 -0.018 0.000 2.566 83 A HA 0.410 4.731 4.320 0.002 0.000 0.245 83 A C 1.478 179.058 177.584 -0.006 0.000 1.056 83 A CA 0.952 52.976 52.037 -0.020 0.000 0.757 83 A CB -0.381 18.624 19.000 0.008 0.000 0.979 83 A HN 0.463 nan 8.150 nan 0.000 0.508 84 G N 1.166 109.950 108.800 -0.027 0.000 2.213 84 G HA2 -0.235 3.726 3.960 0.002 0.000 0.236 84 G HA3 -0.235 3.726 3.960 0.002 0.000 0.236 84 G C 0.785 175.689 174.900 0.005 0.000 0.991 84 G CA 0.358 45.452 45.100 -0.011 0.000 0.629 84 G HN 0.732 nan 8.290 nan 0.000 0.517 85 L N 1.548 122.749 121.223 -0.035 0.000 2.291 85 L HA -0.054 4.287 4.340 0.002 0.000 0.214 85 L C 3.177 180.081 176.870 0.057 0.000 1.120 85 L CA 1.605 56.417 54.840 -0.046 0.000 0.799 85 L CB -0.408 41.533 42.059 -0.197 0.000 0.925 85 L HN 0.552 nan 8.230 nan 0.000 0.446 86 Q N -0.118 119.691 119.800 0.015 0.000 2.248 86 Q HA -0.228 4.113 4.340 0.002 0.000 0.208 86 Q C 1.274 177.450 176.000 0.292 0.000 0.984 86 Q CA 1.459 57.361 55.803 0.165 0.000 0.875 86 Q CB -0.808 27.995 28.738 0.108 0.000 0.910 86 Q HN 0.527 nan 8.270 nan 0.000 0.433 87 N N 1.165 119.983 118.700 0.197 0.000 2.244 87 N HA -0.063 4.678 4.740 0.002 0.000 0.183 87 N C 1.934 177.565 175.510 0.202 0.000 1.016 87 N CA 1.457 54.636 53.050 0.215 0.000 0.866 87 N CB -0.521 38.083 38.487 0.195 0.000 0.980 87 N HN 0.532 nan 8.380 nan 0.000 0.430 88 G N -0.079 108.818 108.800 0.163 0.000 2.421 88 G HA2 -0.182 3.779 3.960 0.002 0.000 0.217 88 G HA3 -0.182 3.779 3.960 0.002 0.000 0.217 88 G C 1.346 176.379 174.900 0.221 0.000 1.143 88 G CA -0.038 45.125 45.100 0.105 0.000 0.784 88 G HN 0.203 nan 8.290 nan 0.000 0.541 89 F N 2.124 122.178 119.950 0.173 0.000 2.051 89 F HA -0.076 4.452 4.527 0.002 0.000 0.296 89 F C 2.901 178.831 175.800 0.217 0.000 1.122 89 F CA 2.011 60.179 58.000 0.280 0.000 1.201 89 F CB -0.448 38.833 39.000 0.469 0.000 0.978 89 F HN 0.042 nan 8.300 nan 0.000 0.472 90 K N -0.159 120.404 120.400 0.271 0.000 2.160 90 K HA -0.248 4.073 4.320 0.002 0.000 0.206 90 K C 1.963 178.540 176.600 -0.038 0.000 1.047 90 K CA 1.572 57.911 56.287 0.087 0.000 0.930 90 K CB -1.511 31.093 32.500 0.174 0.000 0.720 90 K HN 0.554 nan 8.250 nan 0.000 0.450 91 F N 0.495 120.312 119.950 -0.222 0.000 2.259 91 F HA 0.076 4.604 4.527 0.001 0.000 0.298 91 F C 1.702 177.329 175.800 -0.289 0.000 1.088 91 F CA 1.227 58.989 58.000 -0.397 0.000 1.358 91 F CB 0.007 38.622 39.000 -0.641 0.000 1.040 91 F HN -0.034 nan 8.300 nan 0.000 0.505 92 L N -0.241 120.985 121.223 0.004 0.000 2.270 92 L HA -0.074 4.267 4.340 0.002 0.000 0.210 92 L C 2.256 179.003 176.870 -0.205 0.000 1.104 92 L CA 0.658 55.451 54.840 -0.079 0.000 0.804 92 L CB -0.693 41.403 42.059 0.062 0.000 0.937 92 L HN 0.104 nan 8.230 nan 0.000 0.450 93 E N 0.623 120.644 120.200 -0.297 0.000 2.086 93 E HA -0.258 4.093 4.350 0.002 0.000 0.205 93 E C -0.650 175.847 176.600 -0.172 0.000 1.027 93 E CA 2.042 58.276 56.400 -0.277 0.000 0.830 93 E CB -0.896 28.620 29.700 -0.307 0.000 0.751 93 E HN 0.419 nan 8.360 nan 0.000 0.456 94 P HA -0.123 nan 4.420 nan 0.000 0.220 94 P C 1.369 178.586 177.300 -0.138 0.000 1.148 94 P CA 1.147 64.143 63.100 -0.173 0.000 0.803 94 P CB -0.118 31.452 31.700 -0.217 0.000 0.782 95 I N -1.125 119.359 120.570 -0.144 0.000 2.353 95 I HA -0.193 3.978 4.170 0.002 0.000 0.248 95 I C 2.624 178.786 176.117 0.076 0.000 1.119 95 I CA 1.259 62.536 61.300 -0.038 0.000 1.417 95 I CB -1.090 36.833 38.000 -0.128 0.000 1.078 95 I HN 0.094 nan 8.210 nan 0.000 0.421 96 H N 1.147 120.133 119.070 -0.140 0.000 2.353 96 H HA -0.155 4.402 4.556 0.002 0.000 0.300 96 H C 2.476 177.711 175.328 -0.155 0.000 1.090 96 H CA 1.273 57.222 56.048 -0.165 0.000 1.327 96 H CB 0.403 30.048 29.762 -0.196 0.000 1.383 96 H HN -0.003 nan 8.280 nan 0.000 0.508 97 K N 0.399 120.758 120.400 -0.067 0.000 2.103 97 K HA -0.172 4.149 4.320 0.002 0.000 0.207 97 K C 1.971 178.470 176.600 -0.169 0.000 1.048 97 K CA 1.639 57.840 56.287 -0.143 0.000 0.930 97 K CB -0.236 32.184 32.500 -0.133 0.000 0.716 97 K HN 0.543 nan 8.250 nan 0.000 0.444 98 E N -1.731 118.361 120.200 -0.179 0.000 2.216 98 E HA -0.024 4.327 4.350 0.002 0.000 0.192 98 E C -0.393 175.836 176.600 -0.617 0.000 0.988 98 E CA 0.755 56.907 56.400 -0.412 0.000 0.834 98 E CB 0.205 29.594 29.700 -0.519 0.000 0.772 98 E HN 0.447 nan 8.360 nan 0.000 0.479 99 F N -0.000 119.810 119.950 -0.233 0.000 2.622 99 F HA 0.299 4.827 4.527 0.001 0.000 0.338 99 F C -2.006 173.471 175.800 -0.539 0.000 1.334 99 F CA -2.078 55.643 58.000 -0.465 0.000 1.179 99 F CB 1.574 40.183 39.000 -0.652 0.000 1.471 99 F HN -0.034 nan 8.300 nan 0.000 0.576 100 P HA -0.150 nan 4.420 nan 0.000 0.225 100 P C 1.447 178.684 177.300 -0.104 0.000 1.148 100 P CA 1.183 64.151 63.100 -0.220 0.000 0.779 100 P CB -0.122 31.476 31.700 -0.170 0.000 0.780 101 W N -0.842 120.503 121.300 0.075 0.000 2.937 101 W HA 0.237 4.898 4.660 0.002 0.000 0.245 101 W C 0.512 177.104 176.519 0.122 0.000 1.306 101 W CA -0.593 56.795 57.345 0.070 0.000 1.470 101 W CB -1.153 28.331 29.460 0.041 0.000 1.132 101 W HN -0.114 nan 8.180 nan 0.000 0.675 102 I N 3.867 124.237 120.570 -0.334 0.000 2.529 102 I HA 0.028 4.199 4.170 0.002 0.000 0.284 102 I C 1.140 177.306 176.117 0.081 0.000 1.082 102 I CA -0.049 61.156 61.300 -0.159 0.000 1.406 102 I CB 1.081 38.726 38.000 -0.592 0.000 1.405 102 I HN -0.107 nan 8.210 nan 0.000 0.548 103 S N 4.275 120.048 115.700 0.121 0.000 2.600 103 S HA 0.146 4.617 4.470 0.002 0.000 0.265 103 S C 1.025 175.514 174.600 -0.185 0.000 1.325 103 S CA -0.398 57.813 58.200 0.019 0.000 1.002 103 S CB 1.558 64.749 63.200 -0.015 0.000 0.921 103 S HN 0.730 nan 8.310 nan 0.000 0.554 104 S N 1.692 117.242 115.700 -0.250 0.000 2.356 104 S HA -0.012 4.459 4.470 0.002 0.000 0.223 104 S C 2.139 176.270 174.600 -0.782 0.000 1.032 104 S CA 1.349 59.164 58.200 -0.641 0.000 1.005 104 S CB -1.211 61.706 63.200 -0.473 0.000 0.867 104 S HN 0.953 nan 8.310 nan 0.000 0.449 105 G N 1.504 110.099 108.800 -0.342 0.000 2.422 105 G HA2 -0.214 3.747 3.960 0.002 0.000 0.218 105 G HA3 -0.214 3.747 3.960 0.002 0.000 0.218 105 G C 1.013 175.907 174.900 -0.011 0.000 1.146 105 G CA 1.006 46.036 45.100 -0.117 0.000 0.769 105 G HN 0.378 nan 8.290 nan 0.000 0.547 106 D N -0.055 120.350 120.400 0.008 0.000 2.144 106 D HA -0.073 4.568 4.640 0.002 0.000 0.200 106 D C 2.362 178.773 176.300 0.186 0.000 0.978 106 D CA 0.417 54.597 54.000 0.300 0.000 0.833 106 D CB -0.255 40.819 40.800 0.458 0.000 0.961 106 D HN 0.252 nan 8.370 nan 0.000 0.470 107 L N -0.021 121.111 121.223 -0.151 0.000 2.017 107 L HA -0.128 4.214 4.340 0.002 0.000 0.208 107 L C 1.943 178.790 176.870 -0.038 0.000 1.073 107 L CA 1.502 56.185 54.840 -0.262 0.000 0.745 107 L CB -0.602 41.099 42.059 -0.595 0.000 0.894 107 L HN -0.121 nan 8.230 nan 0.000 0.432 108 F N 0.024 119.967 119.950 -0.013 0.000 2.171 108 F HA -0.166 4.362 4.527 0.002 0.000 0.300 108 F C 2.888 178.709 175.800 0.035 0.000 1.090 108 F CA 1.136 59.151 58.000 0.024 0.000 1.293 108 F CB -1.681 37.355 39.000 0.059 0.000 1.013 108 F HN 0.380 nan 8.300 nan 0.000 0.486 109 S N -0.149 115.730 115.700 0.299 0.000 2.414 109 S HA -0.086 4.385 4.470 0.002 0.000 0.227 109 S C 1.945 176.620 174.600 0.125 0.000 1.022 109 S CA 0.644 58.998 58.200 0.256 0.000 0.958 109 S CB -0.923 62.504 63.200 0.379 0.000 0.797 109 S HN 0.280 nan 8.310 nan 0.000 0.493 110 L N 2.820 124.003 121.223 -0.066 0.000 2.141 110 L HA 0.264 4.605 4.340 0.002 0.000 0.209 110 L C 2.281 178.995 176.870 -0.260 0.000 1.094 110 L CA 1.705 56.247 54.840 -0.497 0.000 0.763 110 L CB -1.299 40.287 42.059 -0.787 0.000 0.908 110 L HN 0.360 nan 8.230 nan 0.000 0.437 111 G N -0.844 107.885 108.800 -0.118 0.000 2.422 111 G HA2 -0.204 3.757 3.960 0.002 0.000 0.218 111 G HA3 -0.204 3.757 3.960 0.002 0.000 0.218 111 G C 1.491 176.381 174.900 -0.017 0.000 1.146 111 G CA 0.555 45.609 45.100 -0.077 0.000 0.769 111 G HN 0.579 nan 8.290 nan 0.000 0.547 112 G N 0.438 109.295 108.800 0.094 0.000 2.404 112 G HA2 -0.124 3.837 3.960 0.002 0.000 0.215 112 G HA3 -0.124 3.837 3.960 0.002 0.000 0.215 112 G C 1.775 176.837 174.900 0.270 0.000 1.174 112 G CA 1.180 46.427 45.100 0.245 0.000 0.780 112 G HN 0.308 nan 8.290 nan 0.000 0.537 113 V N 1.161 121.212 119.914 0.227 0.000 2.343 113 V HA -0.189 3.932 4.120 0.002 0.000 0.247 113 V C 3.153 179.317 176.094 0.117 0.000 1.051 113 V CA 2.337 64.779 62.300 0.236 0.000 1.036 113 V CB -1.002 30.938 31.823 0.194 0.000 0.654 113 V HN 0.387 nan 8.190 nan 0.000 0.451 114 T N 0.476 115.000 114.554 -0.050 0.000 2.708 114 T HA -0.162 4.189 4.350 0.002 0.000 0.266 114 T C 2.101 176.695 174.700 -0.177 0.000 1.037 114 T CA 1.642 63.565 62.100 -0.295 0.000 1.146 114 T CB -0.462 68.019 68.868 -0.644 0.000 0.865 114 T HN 0.576 nan 8.240 nan 0.000 0.435 115 A N 1.115 123.870 122.820 -0.109 0.000 1.865 115 A HA -0.075 4.246 4.320 0.002 0.000 0.217 115 A C 2.617 180.157 177.584 -0.074 0.000 1.191 115 A CA 1.600 53.590 52.037 -0.077 0.000 0.623 115 A CB -1.153 17.820 19.000 -0.045 0.000 0.826 115 A HN 0.339 nan 8.150 nan 0.000 0.444 116 V N 0.141 119.996 119.914 -0.098 0.000 2.287 116 V HA -0.334 3.787 4.120 0.002 0.000 0.248 116 V C 2.683 178.627 176.094 -0.251 0.000 1.053 116 V CA 2.319 64.453 62.300 -0.276 0.000 1.027 116 V CB -0.977 30.595 31.823 -0.418 0.000 0.646 116 V HN 0.640 nan 8.190 nan 0.000 0.447 117 Q N -0.622 119.119 119.800 -0.099 0.000 2.124 117 Q HA -0.191 4.151 4.340 0.002 0.000 0.202 117 Q C 2.224 178.237 176.000 0.023 0.000 0.977 117 Q CA 1.271 57.065 55.803 -0.016 0.000 0.850 117 Q CB -0.178 28.659 28.738 0.165 0.000 0.901 117 Q HN 0.615 nan 8.270 nan 0.000 0.429 118 E N 0.133 120.346 120.200 0.023 0.000 2.347 118 E HA -0.035 4.316 4.350 0.002 0.000 0.196 118 E C 1.230 177.846 176.600 0.027 0.000 1.008 118 E CA 0.638 57.058 56.400 0.033 0.000 0.852 118 E CB 0.099 29.797 29.700 -0.003 0.000 0.783 118 E HN 0.434 nan 8.360 nan 0.000 0.505 119 M N 0.098 119.701 119.600 0.006 0.000 2.571 119 M HA 0.052 4.533 4.480 0.002 0.000 0.235 119 M C -0.272 176.070 176.300 0.070 0.000 1.216 119 M CA 0.238 55.565 55.300 0.045 0.000 0.979 119 M CB 0.128 32.766 32.600 0.063 0.000 1.616 119 M HN -0.066 nan 8.290 nan 0.000 0.469 120 Q N -1.365 118.459 119.800 0.040 0.000 2.465 120 Q HA -0.144 4.197 4.340 0.002 0.000 0.248 120 Q C 0.535 176.537 176.000 0.004 0.000 0.819 120 Q CA 0.388 56.230 55.803 0.065 0.000 1.219 120 Q CB -2.142 26.673 28.738 0.129 0.000 1.472 120 Q HN 0.756 nan 8.270 nan 0.000 0.630 121 G N 0.921 109.571 108.800 -0.250 0.000 2.516 121 G HA2 0.492 4.453 3.960 0.002 0.000 0.276 121 G HA3 0.492 4.453 3.960 0.002 0.000 0.276 121 G C -2.124 172.342 174.900 -0.723 0.000 1.390 121 G CA -0.623 43.993 45.100 -0.806 0.000 1.050 121 G HN 0.052 nan 8.290 nan 0.000 0.519 122 P HA 0.265 nan 4.420 nan 0.000 0.277 122 P C -0.720 176.434 177.300 -0.244 0.000 1.271 122 P CA -0.627 62.203 63.100 -0.451 0.000 0.795 122 P CB 0.718 32.169 31.700 -0.415 0.000 1.101 123 K N 0.930 121.276 120.400 -0.090 0.000 2.276 123 K HA 0.343 4.664 4.320 0.002 0.000 0.283 123 K C -0.029 176.570 176.600 -0.002 0.000 1.044 123 K CA -0.347 55.928 56.287 -0.020 0.000 0.944 123 K CB -0.004 32.495 32.500 -0.001 0.000 1.012 123 K HN 0.371 nan 8.250 nan 0.000 0.472 124 I N 5.685 126.292 120.570 0.062 0.000 2.355 124 I HA 0.276 4.447 4.170 0.002 0.000 0.288 124 I C -2.244 173.946 176.117 0.122 0.000 0.999 124 I CA -3.027 58.339 61.300 0.109 0.000 1.163 124 I CB 1.069 39.203 38.000 0.223 0.000 1.316 124 I HN 0.150 nan 8.210 nan 0.000 0.454 125 P HA 0.127 nan 4.420 nan 0.000 0.271 125 P C -1.030 176.334 177.300 0.105 0.000 1.216 125 P CA 0.049 63.162 63.100 0.021 0.000 0.776 125 P CB 0.674 32.332 31.700 -0.070 0.000 0.881 126 W N 4.102 125.338 121.300 -0.106 0.000 2.936 126 W HA 0.530 5.191 4.660 0.002 0.000 0.338 126 W C -0.997 175.397 176.519 -0.209 0.000 1.121 126 W CA -0.663 56.642 57.345 -0.067 0.000 1.209 126 W CB 1.787 31.356 29.460 0.181 0.000 1.420 126 W HN 0.198 nan 8.180 nan 0.000 0.516 127 R N 3.703 123.504 120.500 -1.165 0.000 2.670 127 R HA 0.582 4.923 4.340 0.002 0.000 0.289 127 R C -0.313 174.900 176.300 -1.812 0.000 0.965 127 R CA -0.733 54.587 56.100 -1.299 0.000 0.899 127 R CB 1.317 30.973 30.300 -1.074 0.000 1.173 127 R HN 0.674 nan 8.270 nan 0.000 0.456 128 C N -0.731 117.762 119.300 -1.345 0.000 2.345 128 C HA 0.927 5.388 4.460 0.002 0.000 0.369 128 C C 1.352 176.164 174.990 -0.297 0.000 1.273 128 C CA 0.473 58.948 59.018 -0.904 0.000 2.310 128 C CB 0.605 27.968 27.740 -0.629 0.000 2.219 128 C HN 1.037 nan 8.230 nan 0.000 0.587 129 G N 0.248 109.008 108.800 -0.067 0.000 2.318 129 G HA2 -0.084 3.877 3.960 0.002 0.000 0.172 129 G HA3 -0.084 3.877 3.960 0.002 0.000 0.172 129 G C 0.053 174.922 174.900 -0.052 0.000 1.002 129 G CA -0.397 44.715 45.100 0.021 0.000 0.697 129 G HN 0.919 nan 8.290 nan 0.000 0.483 130 R N 0.010 120.432 120.500 -0.130 0.000 2.679 130 R HA 0.498 4.839 4.340 0.002 0.000 0.268 130 R C -0.335 175.663 176.300 -0.504 0.000 1.044 130 R CA 0.209 56.075 56.100 -0.391 0.000 1.105 130 R CB 1.198 31.352 30.300 -0.244 0.000 0.989 130 R HN 0.080 nan 8.270 nan 0.000 0.447 131 V N 2.443 121.728 119.914 -1.048 0.000 2.638 131 V HA 0.095 4.216 4.120 0.002 0.000 0.306 131 V C -0.781 175.082 176.094 -0.384 0.000 1.052 131 V CA -1.005 60.970 62.300 -0.541 0.000 0.885 131 V CB 2.072 33.692 31.823 -0.339 0.000 0.999 131 V HN 0.686 nan 8.190 nan 0.000 0.424 132 D N 3.090 123.404 120.400 -0.144 0.000 2.458 132 D HA 0.380 5.021 4.640 0.002 0.000 0.243 132 D C 0.501 176.836 176.300 0.058 0.000 1.146 132 D CA 0.488 54.465 54.000 -0.039 0.000 0.877 132 D CB 1.027 41.825 40.800 -0.003 0.000 1.176 132 D HN 0.778 nan 8.370 nan 0.000 0.461 133 T N -1.102 113.540 114.554 0.147 0.000 2.942 133 T HA 0.688 5.039 4.350 0.002 0.000 0.289 133 T C -2.753 172.136 174.700 0.315 0.000 1.044 133 T CA -2.213 60.018 62.100 0.218 0.000 1.023 133 T CB 1.742 70.759 68.868 0.249 0.000 1.123 133 T HN -0.020 nan 8.240 nan 0.000 0.512 134 P HA 0.158 nan 4.420 nan 0.000 0.269 134 P C 0.621 177.864 177.300 -0.094 0.000 1.215 134 P CA -0.160 63.004 63.100 0.106 0.000 0.780 134 P CB 0.508 32.229 31.700 0.036 0.000 0.898 135 E N 1.433 121.205 120.200 -0.713 0.000 2.331 135 E HA -0.241 4.110 4.350 0.002 0.000 0.199 135 E C 0.887 177.165 176.600 -0.537 0.000 1.008 135 E CA 1.205 56.698 56.400 -1.512 0.000 0.843 135 E CB -0.089 28.731 29.700 -1.466 0.000 0.761 135 E HN 0.451 nan 8.360 nan 0.000 0.507 136 D N -0.585 119.661 120.400 -0.256 0.000 2.355 136 D HA -0.096 4.545 4.640 0.002 0.000 0.218 136 D C 1.456 177.743 176.300 -0.023 0.000 1.004 136 D CA 1.101 55.033 54.000 -0.114 0.000 0.880 136 D CB -0.219 40.538 40.800 -0.073 0.000 0.911 136 D HN 0.184 nan 8.370 nan 0.000 0.528 137 T N -3.061 111.508 114.554 0.025 0.000 3.107 137 T HA 0.067 4.418 4.350 0.002 0.000 0.249 137 T C 0.785 175.569 174.700 0.140 0.000 1.096 137 T CA -0.283 61.882 62.100 0.108 0.000 1.012 137 T CB -0.621 68.349 68.868 0.170 0.000 0.977 137 T HN -0.107 nan 8.240 nan 0.000 0.527 138 T N 5.373 119.999 114.554 0.121 0.000 2.853 138 T HA 0.275 4.626 4.350 0.002 0.000 0.298 138 T C -2.441 172.333 174.700 0.123 0.000 0.978 138 T CA -0.845 61.361 62.100 0.176 0.000 1.152 138 T CB 0.655 69.630 68.868 0.178 0.000 0.914 138 T HN 0.239 nan 8.240 nan 0.000 0.539 139 P HA 0.174 nan 4.420 nan 0.000 0.271 139 P C -0.059 177.292 177.300 0.084 0.000 1.218 139 P CA -0.409 62.752 63.100 0.102 0.000 0.780 139 P CB 0.589 32.354 31.700 0.108 0.000 0.901 140 D N 1.495 121.933 120.400 0.063 0.000 2.360 140 D HA 0.088 4.729 4.640 0.002 0.000 0.242 140 D C 0.385 176.721 176.300 0.061 0.000 1.184 140 D CA 0.197 54.231 54.000 0.056 0.000 0.930 140 D CB 0.508 41.334 40.800 0.043 0.000 1.161 140 D HN 0.299 nan 8.370 nan 0.000 0.447 141 N N -0.476 118.259 118.700 0.058 0.000 2.444 141 N HA 0.314 5.055 4.740 0.002 0.000 0.255 141 N C 1.149 176.695 175.510 0.060 0.000 1.255 141 N CA 0.332 53.417 53.050 0.059 0.000 0.933 141 N CB 0.851 39.370 38.487 0.053 0.000 1.143 141 N HN 0.663 nan 8.380 nan 0.000 0.453 142 G N -0.123 108.717 108.800 0.067 0.000 2.148 142 G HA2 -0.239 3.722 3.960 0.002 0.000 0.203 142 G HA3 -0.239 3.722 3.960 0.002 0.000 0.203 142 G C 0.743 175.706 174.900 0.106 0.000 0.993 142 G CA -0.220 44.929 45.100 0.081 0.000 0.661 142 G HN 0.551 nan 8.290 nan 0.000 0.518 143 R N -0.636 119.927 120.500 0.104 0.000 2.312 143 R HA 0.360 4.701 4.340 0.002 0.000 0.205 143 R C 0.912 177.354 176.300 0.236 0.000 0.904 143 R CA 0.007 56.191 56.100 0.139 0.000 1.052 143 R CB 0.279 30.632 30.300 0.088 0.000 1.014 143 R HN 0.389 nan 8.270 nan 0.000 0.503 144 L N 2.525 123.840 121.223 0.153 0.000 2.379 144 L HA 0.342 4.683 4.340 0.002 0.000 0.269 144 L C -1.963 174.934 176.870 0.046 0.000 1.084 144 L CA -2.260 52.645 54.840 0.109 0.000 0.802 144 L CB 0.638 42.686 42.059 -0.020 0.000 1.175 144 L HN -0.148 nan 8.230 nan 0.000 0.448 145 P HA 0.129 nan 4.420 nan 0.000 0.274 145 P C -1.281 176.015 177.300 -0.006 0.000 1.231 145 P CA -0.449 62.477 63.100 -0.290 0.000 0.790 145 P CB 0.728 31.955 31.700 -0.789 0.000 0.951 146 D N 0.517 120.933 120.400 0.027 0.000 2.313 146 D HA 0.287 4.928 4.640 0.002 0.000 0.247 146 D C 0.881 177.137 176.300 -0.073 0.000 1.094 146 D CA -0.328 53.640 54.000 -0.053 0.000 0.925 146 D CB 1.287 41.977 40.800 -0.184 0.000 1.188 146 D HN 0.348 nan 8.370 nan 0.000 0.430 147 A N 1.016 123.829 122.820 -0.013 0.000 2.220 147 A HA -0.029 4.292 4.320 0.002 0.000 0.211 147 A C 0.680 178.249 177.584 -0.026 0.000 1.176 147 A CA -0.004 52.008 52.037 -0.041 0.000 0.834 147 A CB 0.082 18.972 19.000 -0.184 0.000 0.868 147 A HN 0.479 nan 8.150 nan 0.000 0.488 148 D N 0.247 120.651 120.400 0.007 0.000 2.881 148 D HA 0.161 4.802 4.640 0.002 0.000 0.240 148 D C 0.133 176.414 176.300 -0.031 0.000 1.249 148 D CA 0.044 54.071 54.000 0.046 0.000 0.839 148 D CB 0.094 40.938 40.800 0.072 0.000 1.042 148 D HN 0.090 nan 8.370 nan 0.000 0.475 149 K N 0.288 120.644 120.400 -0.073 0.000 2.208 149 K HA 0.363 4.684 4.320 0.002 0.000 0.241 149 K C 0.044 176.701 176.600 0.096 0.000 1.087 149 K CA -0.612 55.629 56.287 -0.077 0.000 0.883 149 K CB 0.828 33.094 32.500 -0.391 0.000 1.360 149 K HN 0.162 nan 8.250 nan 0.000 0.496 150 D N -1.365 119.134 120.400 0.165 0.000 2.569 150 D HA 0.349 4.990 4.640 0.002 0.000 0.266 150 D C 0.784 177.263 176.300 0.298 0.000 1.164 150 D CA -0.566 53.567 54.000 0.221 0.000 1.071 150 D CB 0.530 41.443 40.800 0.189 0.000 1.183 150 D HN 0.339 nan 8.370 nan 0.000 0.613 151 A N -0.208 122.781 122.820 0.281 0.000 1.986 151 A HA -0.027 4.294 4.320 0.002 0.000 0.220 151 A C 2.018 179.803 177.584 0.335 0.000 1.171 151 A CA 2.354 54.613 52.037 0.369 0.000 0.640 151 A CB -1.481 17.697 19.000 0.297 0.000 0.811 151 A HN 0.687 nan 8.150 nan 0.000 0.451 152 G N -1.803 107.145 108.800 0.248 0.000 2.404 152 G HA2 -0.220 3.741 3.960 0.002 0.000 0.215 152 G HA3 -0.220 3.741 3.960 0.002 0.000 0.215 152 G C 1.533 176.587 174.900 0.256 0.000 1.174 152 G CA 1.146 46.369 45.100 0.205 0.000 0.780 152 G HN 0.615 nan 8.290 nan 0.000 0.537 153 Y N 1.363 121.774 120.300 0.184 0.000 2.128 153 Y HA -0.170 4.381 4.550 0.002 0.000 0.284 153 Y C 2.798 178.863 175.900 0.274 0.000 1.154 153 Y CA 1.862 60.079 58.100 0.196 0.000 1.149 153 Y CB -0.367 38.187 38.460 0.158 0.000 0.976 153 Y HN 0.030 nan 8.280 nan 0.000 0.505 154 V N 1.230 121.409 119.914 0.442 0.000 2.287 154 V HA -0.347 3.774 4.120 0.002 0.000 0.248 154 V C 2.566 178.965 176.094 0.508 0.000 1.053 154 V CA 2.405 64.986 62.300 0.468 0.000 1.027 154 V CB -0.828 31.286 31.823 0.484 0.000 0.646 154 V HN 0.413 nan 8.190 nan 0.000 0.447 155 R N -0.366 120.396 120.500 0.437 0.000 2.073 155 R HA -0.167 4.174 4.340 0.002 0.000 0.234 155 R C 2.421 178.872 176.300 0.252 0.000 1.134 155 R CA 2.146 58.469 56.100 0.372 0.000 0.952 155 R CB -0.544 29.890 30.300 0.224 0.000 0.850 155 R HN 0.504 nan 8.270 nan 0.000 0.433 156 T N 0.710 115.360 114.554 0.159 0.000 2.674 156 T HA -0.178 4.173 4.350 0.002 0.000 0.265 156 T C 1.320 176.028 174.700 0.013 0.000 1.039 156 T CA 1.630 63.770 62.100 0.067 0.000 1.150 156 T CB -0.402 68.487 68.868 0.035 0.000 0.864 156 T HN 0.303 nan 8.240 nan 0.000 0.427 157 F N 1.140 120.974 119.950 -0.194 0.000 2.069 157 F HA -0.115 4.413 4.527 0.002 0.000 0.298 157 F C 1.762 177.480 175.800 -0.137 0.000 1.113 157 F CA 1.317 59.149 58.000 -0.280 0.000 1.214 157 F CB -0.599 38.093 39.000 -0.513 0.000 0.978 157 F HN 0.105 nan 8.300 nan 0.000 0.474 158 F N 0.585 120.582 119.950 0.078 0.000 2.250 158 F HA -0.205 4.323 4.527 0.002 0.000 0.301 158 F C 2.539 178.321 175.800 -0.030 0.000 1.077 158 F CA 1.347 59.381 58.000 0.057 0.000 1.348 158 F CB -0.818 38.322 39.000 0.232 0.000 1.040 158 F HN 0.070 nan 8.300 nan 0.000 0.509 159 Q N 0.123 119.992 119.800 0.115 0.000 2.124 159 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 159 Q C 2.382 178.348 176.000 -0.056 0.000 0.977 159 Q CA 1.089 56.924 55.803 0.053 0.000 0.850 159 Q CB -0.477 28.287 28.738 0.044 0.000 0.901 159 Q HN 0.372 nan 8.270 nan 0.000 0.429 160 R N 0.059 120.450 120.500 -0.182 0.000 2.193 160 R HA -0.052 4.289 4.340 0.002 0.000 0.229 160 R C 1.297 177.437 176.300 -0.267 0.000 1.110 160 R CA 0.684 56.613 56.100 -0.285 0.000 0.988 160 R CB 0.058 30.133 30.300 -0.375 0.000 0.871 160 R HN 0.211 nan 8.270 nan 0.000 0.458 161 L N 0.307 121.485 121.223 -0.075 0.000 2.741 161 L HA 0.155 4.496 4.340 0.002 0.000 0.237 161 L C -0.020 177.059 176.870 0.347 0.000 1.178 161 L CA -0.259 54.731 54.840 0.251 0.000 0.973 161 L CB 0.075 42.316 42.059 0.303 0.000 1.255 161 L HN 0.187 nan 8.230 nan 0.000 0.498 162 N N 0.344 119.155 118.700 0.184 0.000 2.741 162 N HA -0.167 4.574 4.740 0.002 0.000 0.250 162 N C -0.325 175.288 175.510 0.171 0.000 1.115 162 N CA 0.894 54.051 53.050 0.179 0.000 0.724 162 N CB -0.379 38.273 38.487 0.275 0.000 1.090 162 N HN 0.127 nan 8.380 nan 0.000 0.558 163 M N 0.298 120.022 119.600 0.207 0.000 2.404 163 M HA 0.344 4.825 4.480 0.002 0.000 0.338 163 M C 0.816 177.202 176.300 0.143 0.000 1.150 163 M CA -0.665 54.737 55.300 0.170 0.000 1.016 163 M CB 1.444 34.186 32.600 0.237 0.000 1.672 163 M HN 0.250 nan 8.290 nan 0.000 0.448 164 N N 1.112 119.872 118.700 0.099 0.000 2.514 164 N HA 0.236 4.977 4.740 0.002 0.000 0.299 164 N C 0.162 175.743 175.510 0.118 0.000 1.292 164 N CA -0.315 52.795 53.050 0.100 0.000 0.963 164 N CB 0.199 38.730 38.487 0.073 0.000 1.124 164 N HN 0.363 nan 8.380 nan 0.000 0.580 165 D N -0.622 119.860 120.400 0.138 0.000 2.097 165 D HA -0.164 4.477 4.640 0.002 0.000 0.195 165 D C 1.778 178.180 176.300 0.171 0.000 0.989 165 D CA 1.351 55.491 54.000 0.233 0.000 0.827 165 D CB -0.266 40.643 40.800 0.180 0.000 0.966 165 D HN 0.648 nan 8.370 nan 0.000 0.456 166 R N 1.020 121.586 120.500 0.111 0.000 2.105 166 R HA -0.147 4.194 4.340 0.002 0.000 0.239 166 R C 1.911 178.283 176.300 0.121 0.000 1.135 166 R CA 1.418 57.583 56.100 0.108 0.000 0.967 166 R CB 0.010 30.365 30.300 0.092 0.000 0.861 166 R HN 0.200 nan 8.270 nan 0.000 0.442 167 E N -0.260 119.979 120.200 0.064 0.000 2.051 167 E HA -0.159 4.192 4.350 0.002 0.000 0.192 167 E C 2.033 178.570 176.600 -0.105 0.000 0.991 167 E CA 1.541 57.947 56.400 0.011 0.000 0.799 167 E CB 0.010 29.714 29.700 0.006 0.000 0.748 167 E HN 0.148 nan 8.360 nan 0.000 0.449 168 V N 0.963 120.751 119.914 -0.210 0.000 2.287 168 V HA -0.249 3.872 4.120 0.002 0.000 0.248 168 V C 2.319 178.198 176.094 -0.359 0.000 1.053 168 V CA 1.446 63.422 62.300 -0.540 0.000 1.027 168 V CB -0.358 31.172 31.823 -0.488 0.000 0.646 168 V HN 0.144 nan 8.190 nan 0.000 0.447 169 V N 0.110 119.945 119.914 -0.132 0.000 2.358 169 V HA -0.221 3.900 4.120 0.002 0.000 0.246 169 V C 2.664 178.936 176.094 0.297 0.000 1.047 169 V CA 1.903 64.232 62.300 0.049 0.000 1.035 169 V CB -1.098 30.785 31.823 0.099 0.000 0.658 169 V HN 0.557 nan 8.190 nan 0.000 0.452 170 A N -0.198 122.831 122.820 0.347 0.000 1.877 170 A HA -0.150 4.171 4.320 0.002 0.000 0.216 170 A C 2.219 180.072 177.584 0.448 0.000 1.186 170 A CA 1.743 54.057 52.037 0.462 0.000 0.620 170 A CB -0.575 18.612 19.000 0.312 0.000 0.822 170 A HN 0.483 nan 8.150 nan 0.000 0.443 171 L N -1.827 119.460 121.223 0.107 0.000 2.131 171 L HA -0.175 4.166 4.340 0.002 0.000 0.210 171 L C 2.700 179.484 176.870 -0.144 0.000 1.092 171 L CA 1.515 56.358 54.840 0.004 0.000 0.759 171 L CB -0.339 41.585 42.059 -0.225 0.000 0.903 171 L HN 0.418 nan 8.230 nan 0.000 0.435 172 M N -0.114 119.303 119.600 -0.305 0.000 2.374 172 M HA -0.050 4.431 4.480 0.002 0.000 0.264 172 M C 1.859 177.550 176.300 -1.015 0.000 1.067 172 M CA 1.143 56.043 55.300 -0.668 0.000 1.103 172 M CB -0.468 31.848 32.600 -0.472 0.000 1.402 172 M HN 0.135 nan 8.290 nan 0.000 0.444 173 G N -0.978 107.498 108.800 -0.539 0.000 2.708 173 G HA2 0.020 3.981 3.960 0.002 0.000 0.210 173 G HA3 0.020 3.981 3.960 0.002 0.000 0.210 173 G C 1.363 175.777 174.900 -0.811 0.000 1.141 173 G CA 0.663 45.211 45.100 -0.920 0.000 0.788 173 G HN 0.593 nan 8.290 nan 0.000 0.531 174 A N -0.200 122.230 122.820 -0.651 0.000 2.168 174 A HA 0.066 4.387 4.320 0.002 0.000 0.215 174 A C 1.701 178.875 177.584 -0.684 0.000 1.152 174 A CA 0.685 52.393 52.037 -0.548 0.000 0.716 174 A CB -0.578 18.266 19.000 -0.261 0.000 0.794 174 A HN 0.598 nan 8.150 nan 0.000 0.465 175 H N -0.944 117.399 119.070 -1.211 0.000 2.561 175 H HA 0.060 4.617 4.556 0.002 0.000 0.278 175 H C 2.208 176.871 175.328 -1.108 0.000 1.014 175 H CA 0.181 55.212 56.048 -1.695 0.000 1.211 175 H CB 0.197 28.520 29.762 -2.397 0.000 1.365 175 H HN 0.600 nan 8.280 nan 0.000 0.594 176 A N 0.848 123.287 122.820 -0.636 0.000 2.015 176 A HA -0.023 4.298 4.320 0.002 0.000 0.219 176 A C 0.978 178.464 177.584 -0.163 0.000 1.163 176 A CA 0.515 52.364 52.037 -0.314 0.000 0.646 176 A CB -0.155 18.594 19.000 -0.419 0.000 0.806 176 A HN 0.197 nan 8.150 nan 0.000 0.448 177 L N -1.133 119.970 121.223 -0.201 0.000 2.357 177 L HA 0.565 4.906 4.340 0.002 0.000 0.273 177 L C 1.288 178.240 176.870 0.136 0.000 1.080 177 L CA 0.090 54.914 54.840 -0.026 0.000 0.803 177 L CB 0.727 42.766 42.059 -0.034 0.000 1.174 177 L HN 0.570 nan 8.230 nan 0.000 0.443 178 G N 2.439 111.342 108.800 0.171 0.000 2.539 178 G HA2 -0.237 3.724 3.960 0.002 0.000 0.256 178 G HA3 -0.237 3.724 3.960 0.002 0.000 0.256 178 G C -0.623 174.442 174.900 0.275 0.000 1.233 178 G CA 0.386 45.626 45.100 0.233 0.000 0.936 178 G HN 1.061 nan 8.290 nan 0.000 0.571 179 K N -2.358 118.160 120.400 0.197 0.000 2.735 179 K HA 0.628 4.949 4.320 0.002 0.000 0.295 179 K C -0.406 175.924 176.600 -0.449 0.000 1.052 179 K CA -0.178 55.964 56.287 -0.242 0.000 0.853 179 K CB 0.567 32.886 32.500 -0.302 0.000 1.535 179 K HN 1.462 nan 8.250 nan 0.000 0.383 180 T N -0.871 113.265 114.554 -0.698 0.000 2.918 180 T HA 0.499 4.850 4.350 0.002 0.000 0.283 180 T C -0.715 173.664 174.700 -0.536 0.000 1.001 180 T CA -0.525 61.319 62.100 -0.425 0.000 1.041 180 T CB 0.545 69.221 68.868 -0.319 0.000 1.028 180 T HN 0.598 nan 8.240 nan 0.000 0.511 181 H N 1.176 120.235 119.070 -0.018 0.000 2.727 181 H HA 0.426 4.983 4.556 0.002 0.000 0.330 181 H C 0.634 175.964 175.328 0.002 0.000 0.986 181 H CA -0.915 55.124 56.048 -0.014 0.000 1.251 181 H CB 1.339 31.097 29.762 -0.007 0.000 1.493 181 H HN 0.449 nan 8.280 nan 0.000 0.515 182 L N 1.930 123.191 121.223 0.064 0.000 2.034 182 L HA -0.276 4.065 4.340 0.002 0.000 0.217 182 L C 1.895 178.784 176.870 0.032 0.000 1.077 182 L CA 1.862 56.714 54.840 0.020 0.000 0.769 182 L CB -0.125 41.923 42.059 -0.017 0.000 0.890 182 L HN 0.540 nan 8.230 nan 0.000 0.435 183 K N -0.653 119.779 120.400 0.052 0.000 2.097 183 K HA -0.108 4.214 4.320 0.002 0.000 0.206 183 K C 1.889 178.517 176.600 0.047 0.000 1.049 183 K CA 1.289 57.598 56.287 0.037 0.000 0.933 183 K CB -0.589 31.932 32.500 0.034 0.000 0.717 183 K HN 0.453 nan 8.250 nan 0.000 0.442 184 N N 0.437 119.189 118.700 0.086 0.000 2.132 184 N HA -0.079 4.662 4.740 0.002 0.000 0.187 184 N C 1.662 177.233 175.510 0.101 0.000 1.038 184 N CA 1.726 54.827 53.050 0.086 0.000 0.846 184 N CB -0.143 38.415 38.487 0.118 0.000 1.012 184 N HN 0.217 nan 8.380 nan 0.000 0.429 185 S N -1.825 113.960 115.700 0.143 0.000 2.603 185 S HA 0.393 4.864 4.470 0.002 0.000 0.232 185 S C 1.153 175.838 174.600 0.141 0.000 1.016 185 S CA 0.347 58.657 58.200 0.184 0.000 0.976 185 S CB 0.747 64.115 63.200 0.281 0.000 0.921 185 S HN 0.435 nan 8.310 nan 0.000 0.516 186 G N 0.339 109.147 108.800 0.012 0.000 2.143 186 G HA2 -0.244 3.717 3.960 0.002 0.000 0.249 186 G HA3 -0.244 3.717 3.960 0.002 0.000 0.249 186 G C -0.286 174.343 174.900 -0.452 0.000 0.981 186 G CA 0.423 45.405 45.100 -0.198 0.000 0.665 186 G HN 0.584 nan 8.290 nan 0.000 0.528 187 Y N -0.804 119.474 120.300 -0.038 0.000 2.545 187 Y HA 0.730 5.281 4.550 0.002 0.000 0.348 187 Y C 0.027 175.852 175.900 -0.125 0.000 1.002 187 Y CA -1.267 56.783 58.100 -0.083 0.000 1.039 187 Y CB 2.235 40.636 38.460 -0.098 0.000 1.271 187 Y HN 0.113 nan 8.280 nan 0.000 0.467 188 E N 0.787 120.988 120.200 0.001 0.000 2.275 188 E HA 0.709 5.060 4.350 0.002 0.000 0.270 188 E C -0.626 175.878 176.600 -0.159 0.000 0.882 188 E CA -0.268 56.072 56.400 -0.100 0.000 0.758 188 E CB 1.918 31.573 29.700 -0.075 0.000 1.195 188 E HN 0.926 nan 8.360 nan 0.000 0.419 189 G N 3.720 112.370 108.800 -0.250 0.000 2.484 189 G HA2 0.068 4.029 3.960 0.002 0.000 0.685 189 G HA3 0.068 4.029 3.960 0.002 0.000 0.685 189 G C -3.046 171.618 174.900 -0.393 0.000 1.294 189 G CA -0.521 44.437 45.100 -0.236 0.000 0.879 189 G HN 0.485 nan 8.290 nan 0.000 0.646 190 P HA 0.362 nan 4.420 nan 0.000 0.280 190 P C 0.403 177.591 177.300 -0.186 0.000 1.272 190 P CA -0.641 62.321 63.100 -0.229 0.000 0.819 190 P CB 0.989 32.679 31.700 -0.018 0.000 1.122 191 W N 0.041 121.322 121.300 -0.030 0.000 3.003 191 W HA 0.246 4.907 4.660 0.001 0.000 0.257 191 W C 0.886 177.257 176.519 -0.246 0.000 1.308 191 W CA 0.586 57.931 57.345 -0.000 0.000 1.529 191 W CB 0.473 29.972 29.460 0.065 0.000 1.115 191 W HN 0.508 nan 8.180 nan 0.000 0.659 192 G N -1.404 107.223 108.800 -0.289 0.000 2.570 192 G HA2 0.398 4.359 3.960 0.002 0.000 0.310 192 G HA3 0.398 4.359 3.960 0.002 0.000 0.310 192 G C -0.055 174.541 174.900 -0.507 0.000 1.266 192 G CA 0.053 44.610 45.100 -0.906 0.000 0.825 192 G HN -0.138 nan 8.290 nan 0.000 0.483 193 A N -1.019 121.623 122.820 -0.296 0.000 1.973 193 A HA 0.647 4.968 4.320 0.002 0.000 0.210 193 A C 1.723 179.317 177.584 0.016 0.000 1.200 193 A CA 1.749 53.786 52.037 -0.000 0.000 0.707 193 A CB -0.291 18.774 19.000 0.108 0.000 0.862 193 A HN 1.894 nan 8.150 nan 0.000 0.461 194 A N 1.474 124.292 122.820 -0.003 0.000 3.126 194 A HA 0.326 4.647 4.320 0.002 0.000 0.268 194 A C 0.515 178.109 177.584 0.017 0.000 1.605 194 A CA 0.024 52.074 52.037 0.021 0.000 1.305 194 A CB -1.595 17.417 19.000 0.020 0.000 1.160 194 A HN 0.726 nan 8.150 nan 0.000 0.609 195 N N 0.293 119.012 118.700 0.032 0.000 2.501 195 N HA -0.095 4.646 4.740 0.002 0.000 0.195 195 N C 0.417 175.961 175.510 0.057 0.000 1.213 195 N CA 0.662 53.739 53.050 0.046 0.000 0.864 195 N CB 0.013 38.544 38.487 0.072 0.000 0.999 195 N HN 0.485 nan 8.380 nan 0.000 0.454 196 N N -0.653 118.082 118.700 0.059 0.000 2.307 196 N HA 0.085 4.826 4.740 0.002 0.000 0.248 196 N C -1.368 174.189 175.510 0.078 0.000 1.322 196 N CA -0.379 52.714 53.050 0.071 0.000 0.861 196 N CB 0.450 38.985 38.487 0.080 0.000 1.303 196 N HN -0.013 nan 8.380 nan 0.000 0.498 197 V N 1.029 120.987 119.914 0.074 0.000 2.656 197 V HA 0.467 4.588 4.120 0.002 0.000 0.307 197 V C -1.099 175.061 176.094 0.109 0.000 1.051 197 V CA -0.939 61.422 62.300 0.101 0.000 0.893 197 V CB 1.861 33.739 31.823 0.092 0.000 0.999 197 V HN 0.154 nan 8.190 nan 0.000 0.426 198 F N 4.929 124.878 119.950 -0.000 0.000 2.404 198 F HA 0.608 5.136 4.527 0.001 0.000 0.359 198 F C 0.636 176.543 175.800 0.178 0.000 1.134 198 F CA 0.322 58.304 58.000 -0.030 0.000 1.160 198 F CB 0.677 39.538 39.000 -0.232 0.000 1.186 198 F HN 0.740 nan 8.300 nan 0.000 0.526 199 T N 0.723 115.264 114.554 -0.022 0.000 2.696 199 T HA 0.242 4.593 4.350 0.002 0.000 0.291 199 T C 0.285 175.051 174.700 0.110 0.000 1.095 199 T CA -0.684 61.540 62.100 0.208 0.000 1.026 199 T CB 1.142 70.068 68.868 0.097 0.000 1.390 199 T HN 0.586 nan 8.240 nan 0.000 0.513 200 N N -0.590 118.203 118.700 0.155 0.000 2.421 200 N HA 0.038 4.779 4.740 0.002 0.000 0.201 200 N C 1.214 176.719 175.510 -0.009 0.000 1.198 200 N CA -0.215 52.861 53.050 0.043 0.000 0.838 200 N CB 0.110 38.671 38.487 0.123 0.000 1.011 200 N HN 0.716 nan 8.380 nan 0.000 0.463 201 E N 0.819 120.987 120.200 -0.052 0.000 2.114 201 E HA -0.281 4.070 4.350 0.002 0.000 0.199 201 E C 1.246 177.801 176.600 -0.074 0.000 1.008 201 E CA 1.226 57.595 56.400 -0.052 0.000 0.810 201 E CB -0.162 29.499 29.700 -0.065 0.000 0.739 201 E HN 0.551 nan 8.360 nan 0.000 0.456 202 F N 0.382 120.102 119.950 -0.382 0.000 2.120 202 F HA -0.290 4.238 4.527 0.002 0.000 0.300 202 F C 1.669 177.224 175.800 -0.409 0.000 1.095 202 F CA 1.829 59.547 58.000 -0.470 0.000 1.249 202 F CB -0.470 38.047 39.000 -0.805 0.000 0.995 202 F HN 0.108 nan 8.300 nan 0.000 0.480 203 Y N 0.064 120.301 120.300 -0.104 0.000 2.181 203 Y HA -0.183 4.368 4.550 0.002 0.000 0.288 203 Y C 2.353 178.171 175.900 -0.136 0.000 1.146 203 Y CA 1.462 59.460 58.100 -0.171 0.000 1.164 203 Y CB -1.122 37.276 38.460 -0.102 0.000 0.982 203 Y HN 0.056 nan 8.280 nan 0.000 0.515 204 L N -0.188 121.060 121.223 0.042 0.000 2.046 204 L HA -0.239 4.102 4.340 0.002 0.000 0.208 204 L C 2.040 178.938 176.870 0.046 0.000 1.077 204 L CA 1.344 56.207 54.840 0.038 0.000 0.747 204 L CB -0.574 41.507 42.059 0.037 0.000 0.896 204 L HN 0.216 nan 8.230 nan 0.000 0.432 205 N N 0.049 118.773 118.700 0.040 0.000 2.084 205 N HA -0.152 4.589 4.740 0.002 0.000 0.190 205 N C 1.930 177.634 175.510 0.323 0.000 1.030 205 N CA 1.100 54.254 53.050 0.174 0.000 0.849 205 N CB -0.415 38.202 38.487 0.217 0.000 1.012 205 N HN 0.221 nan 8.380 nan 0.000 0.423 206 L N 0.443 121.700 121.223 0.056 0.000 2.012 206 L HA -0.142 4.200 4.340 0.002 0.000 0.210 206 L C 1.924 178.891 176.870 0.161 0.000 1.073 206 L CA 1.143 55.988 54.840 0.009 0.000 0.748 206 L CB -0.245 41.580 42.059 -0.390 0.000 0.891 206 L HN 0.183 nan 8.230 nan 0.000 0.431 207 L N -1.248 120.016 121.223 0.067 0.000 2.179 207 L HA -0.119 4.222 4.340 0.002 0.000 0.208 207 L C 1.684 178.603 176.870 0.081 0.000 1.096 207 L CA 1.167 56.041 54.840 0.057 0.000 0.779 207 L CB -0.385 41.685 42.059 0.017 0.000 0.922 207 L HN 0.355 nan 8.230 nan 0.000 0.443 208 N N -1.386 117.362 118.700 0.079 0.000 2.392 208 N HA 0.014 4.755 4.740 0.002 0.000 0.177 208 N C 0.269 175.754 175.510 -0.042 0.000 1.066 208 N CA -0.046 53.020 53.050 0.027 0.000 0.895 208 N CB 0.489 38.987 38.487 0.017 0.000 0.988 208 N HN 0.220 nan 8.380 nan 0.000 0.457 209 E N 1.085 121.220 120.200 -0.109 0.000 2.280 209 E HA 0.064 4.415 4.350 0.002 0.000 0.264 209 E C -0.900 175.408 176.600 -0.486 0.000 1.064 209 E CA -0.196 55.933 56.400 -0.452 0.000 0.900 209 E CB 1.082 30.177 29.700 -1.007 0.000 1.123 209 E HN 0.040 nan 8.360 nan 0.000 0.418 210 D N 1.385 121.515 120.400 -0.449 0.000 2.467 210 D HA 0.141 4.782 4.640 0.002 0.000 0.220 210 D C -1.202 174.968 176.300 -0.216 0.000 1.103 210 D CA -0.458 53.421 54.000 -0.202 0.000 0.886 210 D CB -0.061 40.673 40.800 -0.110 0.000 1.025 210 D HN 0.184 nan 8.370 nan 0.000 0.514 211 W N 4.103 125.483 121.300 0.132 0.000 2.272 211 W HA 0.371 5.032 4.660 0.002 0.000 0.318 211 W C 0.578 177.257 176.519 0.266 0.000 1.255 211 W CA -0.828 56.637 57.345 0.200 0.000 1.200 211 W CB 1.001 30.596 29.460 0.225 0.000 1.170 211 W HN -0.083 nan 8.180 nan 0.000 0.549 212 K N 3.726 124.398 120.400 0.452 0.000 2.292 212 K HA 0.387 4.708 4.320 0.002 0.000 0.257 212 K C -1.048 175.575 176.600 0.039 0.000 0.940 212 K CA -1.349 55.083 56.287 0.241 0.000 0.811 212 K CB 2.291 34.846 32.500 0.091 0.000 1.120 212 K HN 0.365 nan 8.250 nan 0.000 0.428 213 L N 2.908 123.939 121.223 -0.320 0.000 2.380 213 L HA 0.201 4.542 4.340 0.002 0.000 0.273 213 L C -0.271 176.356 176.870 -0.405 0.000 1.138 213 L CA 0.870 55.222 54.840 -0.814 0.000 0.832 213 L CB 0.252 41.575 42.059 -1.226 0.000 1.124 213 L HN 0.624 nan 8.230 nan 0.000 0.454 214 E N 3.370 123.356 120.200 -0.358 0.000 2.423 214 E HA 0.390 4.741 4.350 0.002 0.000 0.280 214 E C -1.460 175.025 176.600 -0.192 0.000 1.030 214 E CA -1.126 55.148 56.400 -0.210 0.000 0.812 214 E CB 1.539 31.164 29.700 -0.125 0.000 1.313 214 E HN 0.374 nan 8.360 nan 0.000 0.456 215 K N 1.147 121.460 120.400 -0.145 0.000 2.110 215 K HA 0.280 4.601 4.320 0.002 0.000 0.263 215 K C -0.202 176.331 176.600 -0.112 0.000 0.975 215 K CA -0.526 55.683 56.287 -0.131 0.000 0.895 215 K CB 0.775 33.208 32.500 -0.113 0.000 1.060 215 K HN 0.474 nan 8.250 nan 0.000 0.448 216 N N 0.025 118.650 118.700 -0.125 0.000 2.566 216 N HA 0.110 4.851 4.740 0.002 0.000 0.299 216 N C -0.011 175.433 175.510 -0.109 0.000 1.277 216 N CA -0.424 52.559 53.050 -0.112 0.000 0.965 216 N CB 0.266 38.680 38.487 -0.121 0.000 1.142 216 N HN 0.340 nan 8.380 nan 0.000 0.596 217 D N -1.140 119.203 120.400 -0.095 0.000 2.351 217 D HA -0.037 4.604 4.640 0.002 0.000 0.216 217 D C 0.778 177.020 176.300 -0.096 0.000 0.968 217 D CA 0.979 54.930 54.000 -0.082 0.000 0.899 217 D CB -0.295 40.467 40.800 -0.063 0.000 0.907 217 D HN 0.661 nan 8.370 nan 0.000 0.514 218 A N 0.439 123.178 122.820 -0.135 0.000 2.308 218 A HA 0.098 4.419 4.320 0.002 0.000 0.217 218 A C 0.795 178.289 177.584 -0.151 0.000 1.216 218 A CA 0.078 52.028 52.037 -0.147 0.000 0.864 218 A CB -0.334 18.549 19.000 -0.196 0.000 0.902 218 A HN 0.161 nan 8.150 nan 0.000 0.499 219 N N -0.280 118.336 118.700 -0.141 0.000 2.783 219 N HA -0.132 4.609 4.740 0.002 0.000 0.247 219 N C -1.278 174.145 175.510 -0.144 0.000 1.089 219 N CA 0.858 53.835 53.050 -0.122 0.000 0.690 219 N CB -1.496 36.936 38.487 -0.092 0.000 0.991 219 N HN 0.509 nan 8.380 nan 0.000 0.552 220 N N 0.541 119.122 118.700 -0.198 0.000 2.240 220 N HA 0.289 5.030 4.740 0.002 0.000 0.302 220 N C -0.959 174.453 175.510 -0.164 0.000 1.106 220 N CA -0.484 52.435 53.050 -0.218 0.000 0.778 220 N CB 1.205 39.397 38.487 -0.492 0.000 1.431 220 N HN 0.232 nan 8.380 nan 0.000 0.479 221 E N 0.957 121.106 120.200 -0.086 0.000 2.331 221 E HA 0.219 4.570 4.350 0.002 0.000 0.272 221 E C -0.261 176.340 176.600 0.001 0.000 1.036 221 E CA -0.341 55.998 56.400 -0.102 0.000 0.864 221 E CB 1.113 30.719 29.700 -0.155 0.000 1.035 221 E HN 0.469 nan 8.360 nan 0.000 0.408 222 Q N 1.466 121.198 119.800 -0.115 0.000 2.482 222 Q HA 0.372 4.713 4.340 0.002 0.000 0.286 222 Q C -1.600 174.256 176.000 -0.240 0.000 1.007 222 Q CA -1.016 54.762 55.803 -0.041 0.000 0.801 222 Q CB 0.977 29.812 28.738 0.163 0.000 1.455 222 Q HN 0.432 nan 8.270 nan 0.000 0.398 223 W N 1.630 122.880 121.300 -0.084 0.000 2.335 223 W HA 0.419 5.080 4.660 0.002 0.000 0.307 223 W C -0.742 175.880 176.519 0.173 0.000 1.117 223 W CA 0.061 57.358 57.345 -0.079 0.000 1.228 223 W CB 1.287 30.506 29.460 -0.402 0.000 1.240 223 W HN 0.447 nan 8.180 nan 0.000 0.468 224 D N 1.773 122.439 120.400 0.443 0.000 2.256 224 D HA 0.304 4.945 4.640 0.002 0.000 0.246 224 D C -0.322 176.175 176.300 0.328 0.000 1.042 224 D CA -0.362 53.860 54.000 0.371 0.000 0.841 224 D CB 2.029 42.907 40.800 0.131 0.000 1.223 224 D HN 0.215 nan 8.370 nan 0.000 0.470 225 S N -0.129 115.634 115.700 0.106 0.000 2.621 225 S HA 0.297 4.768 4.470 0.002 0.000 0.302 225 S C 1.071 175.513 174.600 -0.262 0.000 1.093 225 S CA -0.604 57.406 58.200 -0.318 0.000 1.017 225 S CB 1.924 64.541 63.200 -0.971 0.000 1.077 225 S HN 0.238 nan 8.310 nan 0.000 0.517 226 K N 1.238 121.468 120.400 -0.283 0.000 2.283 226 K HA 0.056 4.377 4.320 0.002 0.000 0.202 226 K C 1.700 178.119 176.600 -0.302 0.000 1.048 226 K CA 1.413 57.563 56.287 -0.228 0.000 0.948 226 K CB -1.626 30.771 32.500 -0.172 0.000 0.742 226 K HN 0.587 nan 8.250 nan 0.000 0.458 227 S N 0.098 115.511 115.700 -0.480 0.000 2.515 227 S HA 0.228 4.699 4.470 0.002 0.000 0.231 227 S C 1.532 175.702 174.600 -0.718 0.000 0.987 227 S CA 0.783 58.577 58.200 -0.675 0.000 0.936 227 S CB -0.280 62.271 63.200 -1.081 0.000 0.766 227 S HN 1.037 nan 8.310 nan 0.000 0.528 228 G N 0.041 108.544 108.800 -0.494 0.000 2.144 228 G HA2 -0.204 3.757 3.960 0.002 0.000 0.218 228 G HA3 -0.204 3.757 3.960 0.002 0.000 0.218 228 G C -0.199 174.659 174.900 -0.070 0.000 0.988 228 G CA -0.284 44.669 45.100 -0.246 0.000 0.659 228 G HN 0.388 nan 8.290 nan 0.000 0.522 229 Y N -0.319 119.983 120.300 0.003 0.000 2.545 229 Y HA 0.880 5.431 4.550 0.001 0.000 0.324 229 Y C 0.578 176.627 175.900 0.249 0.000 1.220 229 Y CA -1.355 56.806 58.100 0.102 0.000 1.290 229 Y CB 1.073 39.645 38.460 0.187 0.000 1.355 229 Y HN 0.421 nan 8.280 nan 0.000 0.516 230 M N 0.615 120.478 119.600 0.439 0.000 2.631 230 M HA 0.819 5.300 4.480 0.002 0.000 0.288 230 M C -1.671 174.677 176.300 0.079 0.000 1.260 230 M CA -0.946 54.527 55.300 0.288 0.000 0.842 230 M CB 2.437 35.049 32.600 0.020 0.000 1.743 230 M HN 0.329 nan 8.290 nan 0.000 0.461 231 M N 2.215 121.792 119.600 -0.039 0.000 2.371 231 M HA 0.533 5.014 4.480 0.002 0.000 0.287 231 M C -1.520 174.823 176.300 0.072 0.000 1.149 231 M CA -0.340 54.927 55.300 -0.055 0.000 0.929 231 M CB 2.240 34.538 32.600 -0.503 0.000 1.683 231 M HN 0.921 nan 8.290 nan 0.000 0.470 232 L N 3.316 124.619 121.223 0.133 0.000 2.456 232 L HA 0.277 4.618 4.340 0.002 0.000 0.257 232 L C -1.280 175.709 176.870 0.198 0.000 1.162 232 L CA -1.466 53.398 54.840 0.041 0.000 0.808 232 L CB 0.300 42.326 42.059 -0.054 0.000 1.136 232 L HN 0.434 nan 8.230 nan 0.000 0.466 233 P HA -0.177 nan 4.420 nan 0.000 0.216 233 P C 1.464 178.904 177.300 0.234 0.000 1.153 233 P CA 1.673 64.964 63.100 0.319 0.000 0.858 233 P CB -0.076 31.764 31.700 0.233 0.000 0.789 234 T N -3.433 111.217 114.554 0.159 0.000 2.833 234 T HA -0.151 4.200 4.350 0.002 0.000 0.269 234 T C 1.427 176.224 174.700 0.161 0.000 1.054 234 T CA 1.416 63.616 62.100 0.167 0.000 1.135 234 T CB -0.994 67.971 68.868 0.161 0.000 0.869 234 T HN 0.086 nan 8.240 nan 0.000 0.466 235 D N 0.061 120.576 120.400 0.192 0.000 2.123 235 D HA -0.029 4.613 4.640 0.002 0.000 0.200 235 D C 1.768 178.079 176.300 0.018 0.000 0.976 235 D CA 0.855 54.978 54.000 0.204 0.000 0.831 235 D CB -0.435 40.574 40.800 0.348 0.000 0.974 235 D HN 0.380 nan 8.370 nan 0.000 0.469 236 Y N 2.331 122.519 120.300 -0.186 0.000 2.165 236 Y HA -0.274 4.277 4.550 0.002 0.000 0.286 236 Y C 2.572 178.328 175.900 -0.239 0.000 1.155 236 Y CA 1.675 59.520 58.100 -0.424 0.000 1.164 236 Y CB -0.449 37.569 38.460 -0.736 0.000 0.978 236 Y HN -0.037 nan 8.280 nan 0.000 0.513 237 S N -0.227 115.482 115.700 0.016 0.000 2.440 237 S HA -0.222 4.250 4.470 0.002 0.000 0.240 237 S C 1.869 176.481 174.600 0.020 0.000 1.014 237 S CA 1.531 59.763 58.200 0.053 0.000 0.980 237 S CB -1.076 62.231 63.200 0.179 0.000 0.775 237 S HN 0.550 nan 8.310 nan 0.000 0.499 238 L N 0.891 122.078 121.223 -0.060 0.000 2.362 238 L HA 0.070 4.411 4.340 0.002 0.000 0.219 238 L C 2.193 179.017 176.870 -0.077 0.000 1.134 238 L CA 1.174 55.991 54.840 -0.038 0.000 0.807 238 L CB -0.755 41.252 42.059 -0.087 0.000 0.927 238 L HN 0.556 nan 8.230 nan 0.000 0.447 239 I N -4.951 115.452 120.570 -0.279 0.000 4.018 239 I HA 0.035 4.206 4.170 0.002 0.000 0.337 239 I C 1.855 177.820 176.117 -0.253 0.000 1.327 239 I CA 0.102 61.226 61.300 -0.293 0.000 1.100 239 I CB -0.041 37.702 38.000 -0.429 0.000 1.025 239 I HN 0.132 nan 8.210 nan 0.000 0.396 240 Q N 1.282 120.954 119.800 -0.213 0.000 2.212 240 Q HA 0.060 4.401 4.340 0.002 0.000 0.199 240 Q C 0.562 176.542 176.000 -0.032 0.000 0.950 240 Q CA 0.647 56.383 55.803 -0.111 0.000 0.863 240 Q CB 0.241 28.948 28.738 -0.052 0.000 0.944 240 Q HN 0.492 nan 8.270 nan 0.000 0.465 241 D N 0.649 121.056 120.400 0.013 0.000 2.277 241 D HA 0.048 4.689 4.640 0.002 0.000 0.249 241 D C -1.874 174.407 176.300 -0.032 0.000 1.134 241 D CA -2.106 51.885 54.000 -0.015 0.000 0.863 241 D CB 1.673 42.445 40.800 -0.046 0.000 1.143 241 D HN -0.111 nan 8.370 nan 0.000 0.458 242 P HA -0.087 nan 4.420 nan 0.000 0.217 242 P C 0.946 178.209 177.300 -0.062 0.000 1.150 242 P CA 1.169 64.236 63.100 -0.055 0.000 0.832 242 P CB 0.500 32.167 31.700 -0.054 0.000 0.787 243 K N -1.601 118.733 120.400 -0.110 0.000 2.062 243 K HA -0.109 4.212 4.320 0.002 0.000 0.205 243 K C 2.261 178.847 176.600 -0.022 0.000 1.051 243 K CA 1.167 57.389 56.287 -0.108 0.000 0.941 243 K CB -0.575 31.808 32.500 -0.195 0.000 0.719 243 K HN 0.054 nan 8.250 nan 0.000 0.440 244 Y N 0.804 121.079 120.300 -0.041 0.000 2.145 244 Y HA -0.166 4.386 4.550 0.002 0.000 0.286 244 Y C 2.100 177.953 175.900 -0.078 0.000 1.145 244 Y CA 0.507 58.579 58.100 -0.047 0.000 1.148 244 Y CB -0.888 37.559 38.460 -0.021 0.000 0.981 244 Y HN 0.002 nan 8.280 nan 0.000 0.507 245 L N 0.240 121.511 121.223 0.080 0.000 2.043 245 L HA -0.263 4.078 4.340 0.002 0.000 0.212 245 L C 2.261 179.100 176.870 -0.052 0.000 1.075 245 L CA 2.463 57.295 54.840 -0.013 0.000 0.752 245 L CB -0.982 41.049 42.059 -0.046 0.000 0.891 245 L HN 0.205 nan 8.230 nan 0.000 0.432 246 S N -0.629 115.037 115.700 -0.055 0.000 2.423 246 S HA -0.118 4.353 4.470 0.002 0.000 0.231 246 S C 1.962 176.468 174.600 -0.157 0.000 1.014 246 S CA 1.563 59.709 58.200 -0.090 0.000 0.965 246 S CB -0.850 62.302 63.200 -0.079 0.000 0.785 246 S HN 0.571 nan 8.310 nan 0.000 0.495 247 I N 1.387 121.852 120.570 -0.174 0.000 2.233 247 I HA -0.094 4.077 4.170 0.002 0.000 0.243 247 I C 2.349 178.172 176.117 -0.490 0.000 1.093 247 I CA 0.618 61.694 61.300 -0.373 0.000 1.380 247 I CB -0.580 37.251 38.000 -0.282 0.000 1.067 247 I HN 0.134 nan 8.210 nan 0.000 0.413 248 V N 1.331 121.108 119.914 -0.228 0.000 2.282 248 V HA -0.351 3.770 4.120 0.002 0.000 0.249 248 V C 2.480 178.465 176.094 -0.182 0.000 1.057 248 V CA 2.013 64.237 62.300 -0.126 0.000 1.032 248 V CB -0.806 31.027 31.823 0.017 0.000 0.645 248 V HN 0.412 nan 8.190 nan 0.000 0.447 249 K N -0.264 120.044 120.400 -0.153 0.000 2.032 249 K HA -0.278 4.043 4.320 0.002 0.000 0.209 249 K C 2.232 178.741 176.600 -0.151 0.000 1.048 249 K CA 1.954 58.169 56.287 -0.121 0.000 0.927 249 K CB -0.275 32.167 32.500 -0.095 0.000 0.712 249 K HN 0.580 nan 8.250 nan 0.000 0.441 250 E N 0.089 120.139 120.200 -0.250 0.000 2.085 250 E HA -0.215 4.136 4.350 0.002 0.000 0.194 250 E C 1.733 178.250 176.600 -0.138 0.000 0.994 250 E CA 1.289 57.548 56.400 -0.235 0.000 0.801 250 E CB 0.018 29.492 29.700 -0.377 0.000 0.743 250 E HN 0.307 nan 8.360 nan 0.000 0.453 251 Y N -0.221 119.900 120.300 -0.299 0.000 2.263 251 Y HA 0.057 4.608 4.550 0.002 0.000 0.292 251 Y C 2.250 177.992 175.900 -0.262 0.000 1.130 251 Y CA 0.646 58.483 58.100 -0.438 0.000 1.179 251 Y CB -0.965 36.760 38.460 -1.226 0.000 0.998 251 Y HN 0.133 nan 8.280 nan 0.000 0.532 252 A N 0.051 122.851 122.820 -0.033 0.000 2.015 252 A HA -0.160 4.161 4.320 0.002 0.000 0.219 252 A C 2.052 179.651 177.584 0.026 0.000 1.163 252 A CA 1.614 53.680 52.037 0.049 0.000 0.646 252 A CB -0.504 18.528 19.000 0.053 0.000 0.806 252 A HN 0.443 nan 8.150 nan 0.000 0.448 253 N N -0.845 117.858 118.700 0.005 0.000 2.392 253 N HA -0.029 4.712 4.740 0.002 0.000 0.177 253 N C -0.669 174.854 175.510 0.021 0.000 1.066 253 N CA 0.560 53.614 53.050 0.007 0.000 0.895 253 N CB 0.379 38.859 38.487 -0.011 0.000 0.988 253 N HN 0.372 nan 8.380 nan 0.000 0.457 254 D N 0.321 120.753 120.400 0.053 0.000 2.336 254 D HA 0.059 4.700 4.640 0.002 0.000 0.248 254 D C 0.673 177.023 176.300 0.084 0.000 1.326 254 D CA -0.280 53.755 54.000 0.058 0.000 0.973 254 D CB 1.090 41.932 40.800 0.071 0.000 1.255 254 D HN -0.082 nan 8.370 nan 0.000 0.558 255 Q N 2.280 122.083 119.800 0.004 0.000 2.135 255 Q HA -0.206 4.135 4.340 0.002 0.000 0.204 255 Q C 0.515 176.409 176.000 -0.177 0.000 0.981 255 Q CA 2.021 57.779 55.803 -0.074 0.000 0.856 255 Q CB 0.276 28.872 28.738 -0.237 0.000 0.902 255 Q HN 0.440 nan 8.270 nan 0.000 0.425 256 D N -0.163 120.156 120.400 -0.135 0.000 2.092 256 D HA -0.195 4.446 4.640 0.002 0.000 0.193 256 D C 1.702 178.036 176.300 0.057 0.000 0.994 256 D CA 1.637 55.592 54.000 -0.076 0.000 0.828 256 D CB -0.043 40.744 40.800 -0.021 0.000 0.963 256 D HN 0.089 nan 8.370 nan 0.000 0.450 257 K N 0.011 120.473 120.400 0.104 0.000 2.044 257 K HA -0.187 4.134 4.320 0.002 0.000 0.210 257 K C 1.874 178.578 176.600 0.174 0.000 1.049 257 K CA 1.120 57.514 56.287 0.178 0.000 0.927 257 K CB -0.768 31.875 32.500 0.239 0.000 0.713 257 K HN 0.179 nan 8.250 nan 0.000 0.443 258 F N 0.176 120.074 119.950 -0.086 0.000 2.134 258 F HA -0.103 4.425 4.527 0.002 0.000 0.299 258 F C 1.626 177.435 175.800 0.016 0.000 1.097 258 F CA 1.226 58.932 58.000 -0.490 0.000 1.264 258 F CB -0.545 38.196 39.000 -0.432 0.000 1.001 258 F HN 0.006 nan 8.300 nan 0.000 0.479 259 F N 1.254 121.014 119.950 -0.317 0.000 2.102 259 F HA -0.105 4.423 4.527 0.001 0.000 0.298 259 F C 2.396 178.088 175.800 -0.179 0.000 1.105 259 F CA 1.461 59.251 58.000 -0.350 0.000 1.239 259 F CB -1.185 37.730 39.000 -0.142 0.000 0.991 259 F HN -0.013 nan 8.300 nan 0.000 0.474 260 K N -0.157 120.307 120.400 0.106 0.000 2.057 260 K HA -0.161 4.160 4.320 0.002 0.000 0.207 260 K C 1.675 178.303 176.600 0.046 0.000 1.049 260 K CA 1.605 57.932 56.287 0.068 0.000 0.931 260 K CB -0.248 32.300 32.500 0.079 0.000 0.714 260 K HN 0.102 nan 8.250 nan 0.000 0.440 261 D N 0.262 120.695 120.400 0.055 0.000 2.144 261 D HA -0.142 4.499 4.640 0.002 0.000 0.200 261 D C 1.579 177.902 176.300 0.037 0.000 0.978 261 D CA 0.779 54.825 54.000 0.077 0.000 0.833 261 D CB -0.197 40.717 40.800 0.189 0.000 0.961 261 D HN 0.072 nan 8.370 nan 0.000 0.470 262 F N 1.142 120.976 119.950 -0.194 0.000 2.134 262 F HA -0.194 4.334 4.527 0.002 0.000 0.299 262 F C 2.502 178.238 175.800 -0.106 0.000 1.097 262 F CA 1.353 59.231 58.000 -0.203 0.000 1.264 262 F CB -0.245 38.445 39.000 -0.517 0.000 1.001 262 F HN -0.146 nan 8.300 nan 0.000 0.479 263 S N 0.114 115.818 115.700 0.005 0.000 2.353 263 S HA -0.249 4.222 4.470 0.002 0.000 0.222 263 S C 2.149 176.715 174.600 -0.058 0.000 1.035 263 S CA 1.853 60.044 58.200 -0.015 0.000 1.025 263 S CB -0.375 62.825 63.200 -0.001 0.000 0.902 263 S HN 0.461 nan 8.310 nan 0.000 0.440 264 K N 0.680 121.053 120.400 -0.045 0.000 2.063 264 K HA -0.022 4.299 4.320 0.002 0.000 0.208 264 K C 2.372 178.929 176.600 -0.071 0.000 1.048 264 K CA 1.237 57.496 56.287 -0.046 0.000 0.928 264 K CB -0.389 32.099 32.500 -0.020 0.000 0.713 264 K HN 0.451 nan 8.250 nan 0.000 0.442 265 A N 0.717 123.476 122.820 -0.102 0.000 1.898 265 A HA -0.158 4.163 4.320 0.002 0.000 0.216 265 A C 1.967 179.479 177.584 -0.120 0.000 1.181 265 A CA 1.051 53.023 52.037 -0.108 0.000 0.620 265 A CB -0.599 18.341 19.000 -0.098 0.000 0.819 265 A HN 0.298 nan 8.150 nan 0.000 0.442 266 F N 0.798 120.459 119.950 -0.481 0.000 2.102 266 F HA -0.125 4.403 4.527 0.002 0.000 0.298 266 F C 2.224 177.920 175.800 -0.172 0.000 1.105 266 F CA 1.858 59.593 58.000 -0.442 0.000 1.239 266 F CB -0.458 38.086 39.000 -0.760 0.000 0.991 266 F HN 0.477 nan 8.300 nan 0.000 0.474 267 E N 0.286 120.401 120.200 -0.143 0.000 2.051 267 E HA -0.309 4.042 4.350 0.002 0.000 0.192 267 E C 2.382 178.882 176.600 -0.166 0.000 0.991 267 E CA 1.635 57.936 56.400 -0.164 0.000 0.799 267 E CB -0.319 29.322 29.700 -0.099 0.000 0.748 267 E HN 0.410 nan 8.360 nan 0.000 0.449 268 K N 0.362 120.690 120.400 -0.121 0.000 2.074 268 K HA -0.216 4.105 4.320 0.002 0.000 0.209 268 K C 2.328 178.859 176.600 -0.114 0.000 1.048 268 K CA 1.497 57.723 56.287 -0.102 0.000 0.926 268 K CB -0.285 32.180 32.500 -0.058 0.000 0.713 268 K HN 0.219 nan 8.250 nan 0.000 0.444 269 L N 1.122 122.293 121.223 -0.086 0.000 2.083 269 L HA -0.116 4.225 4.340 0.002 0.000 0.209 269 L C 1.828 178.637 176.870 -0.101 0.000 1.083 269 L CA 1.544 56.367 54.840 -0.029 0.000 0.752 269 L CB -0.138 41.964 42.059 0.072 0.000 0.899 269 L HN 0.237 nan 8.230 nan 0.000 0.433 270 L N -1.016 120.092 121.223 -0.192 0.000 2.492 270 L HA -0.020 4.321 4.340 0.002 0.000 0.223 270 L C 1.772 178.560 176.870 -0.137 0.000 1.132 270 L CA 0.572 55.308 54.840 -0.173 0.000 0.850 270 L CB -0.283 41.630 42.059 -0.243 0.000 0.966 270 L HN 0.380 nan 8.230 nan 0.000 0.454 271 E N -1.012 119.094 120.200 -0.156 0.000 2.489 271 E HA 0.058 4.409 4.350 0.002 0.000 0.204 271 E C 0.004 176.455 176.600 -0.249 0.000 1.006 271 E CA -0.374 55.965 56.400 -0.101 0.000 0.936 271 E CB 0.439 30.135 29.700 -0.008 0.000 1.002 271 E HN 0.323 nan 8.360 nan 0.000 0.488 272 N N 0.783 119.223 118.700 -0.433 0.000 2.412 272 N HA -0.015 4.726 4.740 0.002 0.000 0.254 272 N C 0.970 175.776 175.510 -1.172 0.000 1.232 272 N CA 1.407 53.894 53.050 -0.938 0.000 0.880 272 N CB 0.956 38.648 38.487 -1.326 0.000 1.076 272 N HN 0.321 nan 8.380 nan 0.000 0.458 273 G N 0.984 109.091 108.800 -1.155 0.000 2.179 273 G HA2 -0.268 3.693 3.960 0.002 0.000 0.260 273 G HA3 -0.268 3.693 3.960 0.002 0.000 0.260 273 G C 0.016 174.779 174.900 -0.228 0.000 0.977 273 G CA 0.096 44.913 45.100 -0.471 0.000 0.641 273 G HN 0.547 nan 8.290 nan 0.000 0.533 274 I N 1.241 121.605 120.570 -0.342 0.000 2.404 274 I HA 0.469 4.640 4.170 0.002 0.000 0.293 274 I C 0.039 175.824 176.117 -0.553 0.000 0.992 274 I CA -0.734 60.296 61.300 -0.450 0.000 1.149 274 I CB 2.175 39.841 38.000 -0.558 0.000 1.315 274 I HN -0.043 nan 8.210 nan 0.000 0.446 275 T N 5.955 120.184 114.554 -0.543 0.000 2.749 275 T HA 0.474 4.825 4.350 0.002 0.000 0.287 275 T C -0.577 173.803 174.700 -0.534 0.000 0.970 275 T CA -0.202 61.656 62.100 -0.403 0.000 0.980 275 T CB 0.155 68.888 68.868 -0.224 0.000 0.924 275 T HN 0.103 nan 8.240 nan 0.000 0.456 276 F N 4.888 124.792 119.950 -0.078 0.000 2.385 276 F HA 0.392 4.920 4.527 0.002 0.000 0.360 276 F C -1.644 174.115 175.800 -0.067 0.000 1.122 276 F CA -2.567 55.383 58.000 -0.083 0.000 1.090 276 F CB 0.528 39.454 39.000 -0.124 0.000 1.150 276 F HN 0.355 nan 8.300 nan 0.000 0.472 277 P HA 0.034 nan 4.420 nan 0.000 0.270 277 P C 0.879 178.209 177.300 0.049 0.000 1.223 277 P CA -0.312 62.818 63.100 0.050 0.000 0.785 277 P CB 0.599 32.320 31.700 0.035 0.000 0.923 278 K N 0.707 121.120 120.400 0.022 0.000 2.147 278 K HA -0.155 4.166 4.320 0.002 0.000 0.205 278 K C 1.087 177.686 176.600 -0.003 0.000 1.049 278 K CA 1.976 58.266 56.287 0.005 0.000 0.936 278 K CB -1.567 30.932 32.500 -0.002 0.000 0.722 278 K HN 0.710 nan 8.250 nan 0.000 0.446 279 D N 0.448 120.851 120.400 0.006 0.000 2.347 279 D HA 0.090 4.731 4.640 0.002 0.000 0.215 279 D C 0.764 177.065 176.300 0.002 0.000 0.976 279 D CA 0.618 54.621 54.000 0.004 0.000 0.884 279 D CB -0.388 40.419 40.800 0.012 0.000 0.915 279 D HN 0.583 nan 8.370 nan 0.000 0.526 280 A N 2.057 124.880 122.820 0.005 0.000 2.531 280 A HA 0.300 4.621 4.320 0.002 0.000 0.236 280 A C -1.899 175.637 177.584 -0.081 0.000 1.062 280 A CA -0.772 51.259 52.037 -0.009 0.000 0.760 280 A CB -0.342 18.685 19.000 0.045 0.000 0.995 280 A HN 0.159 nan 8.150 nan 0.000 0.501 281 P HA 0.193 nan 4.420 nan 0.000 0.272 281 P C 0.128 177.239 177.300 -0.314 0.000 1.230 281 P CA -0.297 62.710 63.100 -0.155 0.000 0.788 281 P CB 0.463 32.082 31.700 -0.136 0.000 0.949 282 S N 1.881 117.423 115.700 -0.264 0.000 2.580 282 S HA 0.184 4.655 4.470 0.002 0.000 0.266 282 S C -2.035 172.262 174.600 -0.504 0.000 1.354 282 S CA -0.456 57.557 58.200 -0.312 0.000 1.008 282 S CB -0.839 62.242 63.200 -0.199 0.000 0.898 282 S HN 0.413 nan 8.310 nan 0.000 0.555 283 P HA 0.248 nan 4.420 nan 0.000 0.271 283 P C -0.852 176.239 177.300 -0.349 0.000 1.216 283 P CA -0.108 62.683 63.100 -0.515 0.000 0.776 283 P CB 0.244 31.718 31.700 -0.377 0.000 0.881 284 F N 1.747 121.560 119.950 -0.228 0.000 2.379 284 F HA 0.421 4.949 4.527 0.002 0.000 0.332 284 F C 0.841 176.364 175.800 -0.462 0.000 1.096 284 F CA -0.654 57.143 58.000 -0.339 0.000 1.105 284 F CB 0.298 39.101 39.000 -0.327 0.000 1.189 284 F HN 0.092 nan 8.300 nan 0.000 0.515 285 I N 3.539 123.955 120.570 -0.256 0.000 2.405 285 I HA 0.245 4.416 4.170 0.002 0.000 0.280 285 I C -0.910 175.065 176.117 -0.236 0.000 1.027 285 I CA -0.312 60.854 61.300 -0.224 0.000 1.161 285 I CB 0.310 38.238 38.000 -0.120 0.000 1.300 285 I HN 0.257 nan 8.210 nan 0.000 0.463 286 F N 5.531 125.509 119.950 0.046 0.000 2.418 286 F HA 0.351 4.879 4.527 0.002 0.000 0.341 286 F C 0.965 176.567 175.800 -0.329 0.000 1.120 286 F CA -0.497 57.375 58.000 -0.214 0.000 1.232 286 F CB 0.472 39.033 39.000 -0.731 0.000 1.175 286 F HN 0.234 nan 8.300 nan 0.000 0.569 287 K N 1.055 121.398 120.400 -0.096 0.000 2.154 287 K HA 0.317 4.638 4.320 0.002 0.000 0.264 287 K C 0.257 176.761 176.600 -0.160 0.000 1.008 287 K CA -0.511 55.727 56.287 -0.083 0.000 0.937 287 K CB 0.903 33.398 32.500 -0.008 0.000 1.002 287 K HN 0.759 nan 8.250 nan 0.000 0.469 288 T N -1.471 113.093 114.554 0.016 0.000 2.770 288 T HA 0.173 4.524 4.350 0.002 0.000 0.281 288 T C 1.727 176.527 174.700 0.166 0.000 0.981 288 T CA -0.727 61.478 62.100 0.176 0.000 0.955 288 T CB 0.424 69.385 68.868 0.155 0.000 1.060 288 T HN 0.442 nan 8.240 nan 0.000 0.531 289 L N -0.050 121.297 121.223 0.208 0.000 2.046 289 L HA -0.090 4.251 4.340 0.002 0.000 0.208 289 L C 3.060 179.983 176.870 0.089 0.000 1.077 289 L CA 1.980 56.900 54.840 0.133 0.000 0.747 289 L CB -0.659 41.465 42.059 0.109 0.000 0.896 289 L HN 0.904 nan 8.230 nan 0.000 0.432 290 E N 0.529 120.782 120.200 0.087 0.000 2.110 290 E HA -0.258 4.093 4.350 0.002 0.000 0.193 290 E C 1.890 178.525 176.600 0.057 0.000 0.988 290 E CA 1.321 57.761 56.400 0.067 0.000 0.804 290 E CB 0.090 29.829 29.700 0.066 0.000 0.745 290 E HN 0.498 nan 8.360 nan 0.000 0.458 291 E N -0.164 120.071 120.200 0.058 0.000 2.204 291 E HA -0.154 4.197 4.350 0.002 0.000 0.194 291 E C 1.623 178.248 176.600 0.041 0.000 0.989 291 E CA 0.780 57.208 56.400 0.046 0.000 0.824 291 E CB 0.132 29.856 29.700 0.040 0.000 0.756 291 E HN 0.366 nan 8.360 nan 0.000 0.477 292 Q N -0.757 119.071 119.800 0.045 0.000 2.280 292 Q HA 0.138 4.479 4.340 0.002 0.000 0.201 292 Q C 0.611 176.634 176.000 0.038 0.000 0.890 292 Q CA 0.280 56.106 55.803 0.039 0.000 0.947 292 Q CB 1.155 29.917 28.738 0.040 0.000 1.081 292 Q HN 0.303 nan 8.270 nan 0.000 0.502 293 G N 1.079 109.903 108.800 0.040 0.000 2.221 293 G HA2 -0.250 3.711 3.960 0.002 0.000 0.265 293 G HA3 -0.250 3.711 3.960 0.002 0.000 0.265 293 G C -0.355 174.567 174.900 0.036 0.000 1.041 293 G CA 0.091 45.213 45.100 0.036 0.000 0.807 293 G HN 0.134 nan 8.290 nan 0.000 0.502 294 L N 0.000 121.248 121.223 0.042 0.000 2.949 294 L HA 0.000 4.341 4.340 0.002 0.000 0.249 294 L CA 0.000 54.864 54.840 0.041 0.000 0.813 294 L CB 0.000 42.087 42.059 0.046 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502