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 1ct8_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPAT LSVTPGDSVS LScRASQSVS NKLHWYQQKS HESPRLLIKF DATA SEQUENCE ASQSIPGIPS RFSGSGSGSD FTLSINSVET EDFGIYFcHQ THGRPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.615 176.600 0.026 0.000 1.382 1 E CA 0.000 56.413 56.400 0.021 0.000 0.976 1 E CB 0.000 29.713 29.700 0.022 0.000 0.812 2 L N 1.865 123.104 121.223 0.027 0.000 2.369 2 L HA 0.276 4.616 4.340 -0.000 0.000 0.279 2 L C -0.119 176.766 176.870 0.026 0.000 1.108 2 L CA -0.611 54.247 54.840 0.030 0.000 0.852 2 L CB -0.061 42.016 42.059 0.031 0.000 1.169 2 L HN 0.207 nan 8.230 nan 0.000 0.452 3 V N 4.934 124.867 119.914 0.031 0.000 2.546 3 V HA 0.346 4.466 4.120 -0.000 0.000 0.284 3 V C 0.481 176.598 176.094 0.037 0.000 1.050 3 V CA -0.344 61.977 62.300 0.036 0.000 0.981 3 V CB 1.452 33.298 31.823 0.038 0.000 0.990 3 V HN 0.679 nan 8.190 nan 0.000 0.474 4 M N 3.505 123.129 119.600 0.041 0.000 2.181 4 M HA 0.416 4.896 4.480 -0.000 0.000 0.323 4 M C -0.607 175.731 176.300 0.064 0.000 1.004 4 M CA -0.252 55.071 55.300 0.038 0.000 0.941 4 M CB 1.632 34.236 32.600 0.007 0.000 1.579 4 M HN 0.485 nan 8.290 nan 0.000 0.427 5 T N 3.420 118.016 114.554 0.071 0.000 2.770 5 T HA 0.350 4.700 4.350 -0.000 0.000 0.297 5 T C -0.120 174.642 174.700 0.103 0.000 0.997 5 T CA -0.492 61.657 62.100 0.082 0.000 0.949 5 T CB 0.893 69.804 68.868 0.072 0.000 0.941 5 T HN 0.552 nan 8.240 nan 0.000 0.457 6 Q N 2.175 122.045 119.800 0.117 0.000 2.230 6 Q HA 0.643 4.983 4.340 -0.000 0.000 0.253 6 Q C -0.100 175.976 176.000 0.127 0.000 0.919 6 Q CA -0.776 55.117 55.803 0.150 0.000 0.908 6 Q CB 1.632 30.477 28.738 0.178 0.000 1.245 6 Q HN 0.785 nan 8.270 nan 0.000 0.437 7 T N -1.004 113.631 114.554 0.135 0.000 2.982 7 T HA 0.568 4.918 4.350 -0.000 0.000 0.321 7 T C -2.853 171.899 174.700 0.088 0.000 1.229 7 T CA -1.710 60.447 62.100 0.096 0.000 1.044 7 T CB 1.922 70.836 68.868 0.077 0.000 1.184 7 T HN 0.293 nan 8.240 nan 0.000 0.477 8 P HA 0.426 nan 4.420 nan 0.000 0.278 8 P C 0.891 178.224 177.300 0.055 0.000 1.258 8 P CA -0.534 62.596 63.100 0.051 0.000 0.811 8 P CB 0.928 32.648 31.700 0.035 0.000 1.063 9 A N 1.566 124.416 122.820 0.049 0.000 1.902 9 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 9 A C 0.941 178.546 177.584 0.035 0.000 1.181 9 A CA 1.625 53.689 52.037 0.045 0.000 0.623 9 A CB -1.021 18.003 19.000 0.041 0.000 0.818 9 A HN 0.641 nan 8.150 nan 0.000 0.443 10 T N -1.265 113.310 114.554 0.035 0.000 2.909 10 T HA 0.576 4.926 4.350 -0.000 0.000 0.299 10 T C -1.535 173.188 174.700 0.038 0.000 1.073 10 T CA -0.355 61.767 62.100 0.037 0.000 0.999 10 T CB 1.789 70.681 68.868 0.041 0.000 1.098 10 T HN 0.290 nan 8.240 nan 0.000 0.477 11 L N 1.720 122.969 121.223 0.044 0.000 2.505 11 L HA 0.738 5.078 4.340 -0.000 0.000 0.266 11 L C -0.885 176.023 176.870 0.063 0.000 0.954 11 L CA -0.246 54.617 54.840 0.039 0.000 0.852 11 L CB 2.290 44.356 42.059 0.011 0.000 1.282 11 L HN 0.636 nan 8.230 nan 0.000 0.403 12 S N 3.773 119.513 115.700 0.067 0.000 2.456 12 S HA 0.876 5.346 4.470 -0.000 0.000 0.316 12 S C -0.812 173.826 174.600 0.064 0.000 1.089 12 S CA -0.254 58.002 58.200 0.093 0.000 1.101 12 S CB 0.740 64.006 63.200 0.111 0.000 0.995 12 S HN 0.836 nan 8.310 nan 0.000 0.468 13 V N 2.445 122.394 119.914 0.059 0.000 3.130 13 V HA 0.774 4.894 4.120 -0.000 0.000 0.310 13 V C -0.347 175.756 176.094 0.016 0.000 1.158 13 V CA -0.837 61.479 62.300 0.026 0.000 1.029 13 V CB 1.580 33.403 31.823 -0.000 0.000 1.057 13 V HN 0.647 nan 8.190 nan 0.000 0.436 14 T N 3.343 117.895 114.554 -0.004 0.000 2.845 14 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 14 T C -2.688 171.993 174.700 -0.031 0.000 0.980 14 T CA -1.037 61.050 62.100 -0.021 0.000 1.071 14 T CB 1.107 69.962 68.868 -0.022 0.000 0.941 14 T HN 0.729 nan 8.240 nan 0.000 0.487 15 P HA 0.238 nan 4.420 nan 0.000 0.265 15 P C 1.107 178.380 177.300 -0.046 0.000 1.193 15 P CA 0.927 64.002 63.100 -0.042 0.000 0.765 15 P CB 0.351 32.023 31.700 -0.046 0.000 0.823 16 G N 1.809 110.577 108.800 -0.053 0.000 2.279 16 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.223 16 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.223 16 G C 0.200 175.065 174.900 -0.058 0.000 1.015 16 G CA -0.219 44.848 45.100 -0.054 0.000 0.621 16 G HN 0.494 nan 8.290 nan 0.000 0.506 17 D N 0.754 121.121 120.400 -0.055 0.000 2.372 17 D HA 0.606 5.246 4.640 -0.000 0.000 0.243 17 D C 0.447 176.701 176.300 -0.077 0.000 1.297 17 D CA 0.625 54.591 54.000 -0.057 0.000 0.958 17 D CB 0.854 41.626 40.800 -0.046 0.000 1.114 17 D HN 0.206 nan 8.370 nan 0.000 0.496 18 S N -0.874 114.780 115.700 -0.076 0.000 2.526 18 S HA 0.654 5.124 4.470 -0.000 0.000 0.293 18 S C -0.582 173.962 174.600 -0.092 0.000 1.092 18 S CA -0.801 57.342 58.200 -0.096 0.000 0.980 18 S CB 1.612 64.760 63.200 -0.087 0.000 1.048 18 S HN 0.333 nan 8.310 nan 0.000 0.483 19 V N 0.030 119.873 119.914 -0.119 0.000 3.102 19 V HA 1.018 5.138 4.120 -0.000 0.000 0.312 19 V C -0.707 175.305 176.094 -0.138 0.000 1.135 19 V CA -1.035 61.196 62.300 -0.116 0.000 1.022 19 V CB 1.850 33.596 31.823 -0.129 0.000 1.056 19 V HN 0.920 nan 8.190 nan 0.000 0.436 20 S N 1.993 117.622 115.700 -0.119 0.000 2.614 20 S HA 0.824 5.294 4.470 -0.000 0.000 0.288 20 S C -1.251 173.282 174.600 -0.111 0.000 1.137 20 S CA -0.659 57.465 58.200 -0.128 0.000 0.992 20 S CB 1.267 64.418 63.200 -0.081 0.000 1.026 20 S HN 0.809 nan 8.310 nan 0.000 0.486 21 L N 2.362 123.483 121.223 -0.169 0.000 2.309 21 L HA 0.698 5.038 4.340 -0.000 0.000 0.282 21 L C 0.516 177.441 176.870 0.090 0.000 1.036 21 L CA -0.134 54.662 54.840 -0.073 0.000 0.806 21 L CB 1.749 43.715 42.059 -0.154 0.000 1.220 21 L HN 0.845 nan 8.230 nan 0.000 0.429 22 S N 1.522 117.335 115.700 0.188 0.000 2.525 22 S HA 0.597 5.067 4.470 -0.000 0.000 0.290 22 S C -0.878 173.945 174.600 0.372 0.000 1.152 22 S CA -0.505 57.853 58.200 0.262 0.000 1.072 22 S CB 0.833 64.124 63.200 0.151 0.000 1.027 22 S HN 0.757 nan 8.310 nan 0.000 0.500 23 c N 6.605 125.446 118.600 0.402 0.000 2.381 23 c HA 0.696 5.266 4.570 -0.000 0.000 0.328 23 c C -0.394 173.840 174.090 0.241 0.000 1.190 23 c CA -0.734 55.748 56.329 0.255 0.000 1.369 23 c CB -0.037 42.488 42.510 0.025 0.000 2.029 23 c HN 1.063 nan 8.230 nan 0.000 0.448 24 R N 4.751 125.348 120.500 0.162 0.000 2.532 24 R HA 0.806 5.145 4.340 -0.000 0.000 0.295 24 R C -0.620 175.752 176.300 0.119 0.000 0.968 24 R CA -0.155 56.033 56.100 0.145 0.000 0.916 24 R CB 1.465 31.824 30.300 0.097 0.000 1.124 24 R HN 0.834 nan 8.270 nan 0.000 0.463 25 A N 2.188 125.089 122.820 0.135 0.000 2.317 25 A HA 0.285 4.605 4.320 -0.000 0.000 0.327 25 A C 0.843 178.467 177.584 0.066 0.000 1.178 25 A CA -0.460 51.633 52.037 0.093 0.000 0.817 25 A CB 1.438 20.511 19.000 0.122 0.000 1.189 25 A HN 0.992 nan 8.150 nan 0.000 0.489 26 S N 1.139 116.869 115.700 0.050 0.000 2.469 26 S HA -0.040 4.430 4.470 -0.000 0.000 0.238 26 S C 0.591 175.214 174.600 0.038 0.000 0.998 26 S CA 1.293 59.517 58.200 0.041 0.000 0.957 26 S CB -0.572 62.649 63.200 0.036 0.000 0.764 26 S HN 1.026 nan 8.310 nan 0.000 0.514 27 Q N -0.755 119.071 119.800 0.044 0.000 2.685 27 Q HA 0.578 4.918 4.340 -0.000 0.000 0.301 27 Q C -0.924 175.100 176.000 0.040 0.000 0.924 27 Q CA -0.927 54.900 55.803 0.039 0.000 0.755 27 Q CB 0.790 29.555 28.738 0.044 0.000 1.470 27 Q HN -0.017 nan 8.270 nan 0.000 0.434 28 S N -0.337 115.373 115.700 0.017 0.000 2.549 28 S HA 0.208 4.678 4.470 -0.000 0.000 0.286 28 S C 0.502 175.033 174.600 -0.114 0.000 1.314 28 S CA 0.227 58.412 58.200 -0.025 0.000 1.062 28 S CB 0.422 63.589 63.200 -0.054 0.000 0.865 28 S HN 0.932 nan 8.310 nan 0.000 0.498 29 V N 2.296 122.125 119.914 -0.141 0.000 3.166 29 V HA 0.408 4.528 4.120 -0.000 0.000 0.332 29 V C 0.657 176.510 176.094 -0.402 0.000 1.434 29 V CA 0.401 62.504 62.300 -0.329 0.000 1.121 29 V CB -1.083 30.669 31.823 -0.119 0.000 1.062 29 V HN 1.066 nan 8.190 nan 0.000 0.489 30 S N 3.109 118.627 115.700 -0.304 0.000 4.114 30 S HA -0.324 4.146 4.470 -0.000 0.000 0.618 30 S C 1.014 175.659 174.600 0.076 0.000 1.937 30 S CA 2.192 60.311 58.200 -0.135 0.000 4.228 30 S CB -1.510 61.576 63.200 -0.191 0.000 0.216 30 S HN 1.461 nan 8.310 nan 0.000 0.528 31 N N 0.501 119.247 118.700 0.076 0.000 2.234 31 N HA 0.266 5.006 4.740 -0.000 0.000 0.227 31 N C -0.401 175.134 175.510 0.042 0.000 1.151 31 N CA -0.163 52.973 53.050 0.143 0.000 0.865 31 N CB 0.161 38.732 38.487 0.140 0.000 1.066 31 N HN 0.346 nan 8.380 nan 0.000 0.515 32 K N 0.950 121.312 120.400 -0.064 0.000 3.001 32 K HA 0.319 4.639 4.320 -0.000 0.000 0.257 32 K C -1.040 175.161 176.600 -0.665 0.000 1.290 32 K CA -0.114 56.043 56.287 -0.217 0.000 1.252 32 K CB -0.191 32.327 32.500 0.031 0.000 1.656 32 K HN 0.241 nan 8.250 nan 0.000 0.351 33 L N 0.847 121.495 121.223 -0.958 0.000 2.386 33 L HA 0.450 4.790 4.340 -0.000 0.000 0.271 33 L C -1.052 175.121 176.870 -1.161 0.000 0.993 33 L CA -0.446 53.725 54.840 -1.115 0.000 0.819 33 L CB 1.145 42.289 42.059 -1.526 0.000 1.294 33 L HN 0.444 nan 8.230 nan 0.000 0.414 34 H N 2.109 120.806 119.070 -0.621 0.000 2.865 34 H HA 0.376 4.932 4.556 -0.000 0.000 0.372 34 H C -1.740 173.241 175.328 -0.577 0.000 1.173 34 H CA -0.600 55.131 56.048 -0.528 0.000 1.147 34 H CB 1.479 30.914 29.762 -0.545 0.000 1.805 34 H HN 0.569 nan 8.280 nan 0.000 0.553 35 W N 1.203 122.322 121.300 -0.302 0.000 2.702 35 W HA 0.434 5.094 4.660 -0.000 0.000 0.331 35 W C -1.085 175.203 176.519 -0.384 0.000 1.049 35 W CA -0.516 56.718 57.345 -0.184 0.000 1.230 35 W CB 1.236 30.666 29.460 -0.049 0.000 1.408 35 W HN 0.414 nan 8.180 nan 0.000 0.492 36 Y N 0.996 121.520 120.300 0.373 0.000 2.536 36 Y HA 0.389 4.939 4.550 0.000 0.000 0.347 36 Y C -0.117 175.819 175.900 0.059 0.000 1.000 36 Y CA -1.410 56.807 58.100 0.194 0.000 1.051 36 Y CB 2.087 40.673 38.460 0.211 0.000 1.259 36 Y HN 0.276 nan 8.280 nan 0.000 0.468 37 Q N 2.546 122.358 119.800 0.019 0.000 2.322 37 Q HA 0.364 4.704 4.340 -0.000 0.000 0.265 37 Q C -1.507 174.379 176.000 -0.190 0.000 0.985 37 Q CA -0.802 54.785 55.803 -0.360 0.000 0.849 37 Q CB 1.733 30.221 28.738 -0.418 0.000 1.274 37 Q HN 0.807 nan 8.270 nan 0.000 0.449 38 Q N 3.607 123.250 119.800 -0.262 0.000 2.309 38 Q HA 0.328 4.668 4.340 -0.000 0.000 0.270 38 Q C -1.263 174.622 176.000 -0.192 0.000 1.023 38 Q CA -0.788 54.939 55.803 -0.126 0.000 0.758 38 Q CB 1.279 30.037 28.738 0.033 0.000 1.247 38 Q HN 0.401 nan 8.270 nan 0.000 0.455 39 K N 1.531 121.852 120.400 -0.131 0.000 2.098 39 K HA 0.369 4.689 4.320 -0.000 0.000 0.261 39 K C -0.398 176.127 176.600 -0.124 0.000 0.987 39 K CA -0.398 55.819 56.287 -0.117 0.000 0.916 39 K CB 1.674 34.148 32.500 -0.044 0.000 1.039 39 K HN 0.605 nan 8.250 nan 0.000 0.455 40 S N 1.216 116.805 115.700 -0.186 0.000 2.560 40 S HA 0.034 4.504 4.470 -0.000 0.000 0.284 40 S C -0.001 174.317 174.600 -0.469 0.000 1.327 40 S CA 0.001 57.983 58.200 -0.364 0.000 1.055 40 S CB -0.255 62.633 63.200 -0.520 0.000 0.868 40 S HN 0.758 nan 8.310 nan 0.000 0.506 41 H N -0.838 118.250 119.070 0.029 0.000 2.969 41 H HA -0.142 4.414 4.556 -0.000 0.000 0.269 41 H C -0.292 175.041 175.328 0.008 0.000 1.230 41 H CA 0.763 56.822 56.048 0.018 0.000 1.123 41 H CB -1.604 28.174 29.762 0.026 0.000 1.289 41 H HN 0.632 nan 8.280 nan 0.000 0.364 42 E N 0.407 120.634 120.200 0.045 0.000 2.390 42 E HA 0.450 4.800 4.350 -0.000 0.000 0.277 42 E C -0.490 176.103 176.600 -0.012 0.000 0.939 42 E CA -0.456 55.955 56.400 0.019 0.000 0.769 42 E CB 1.888 31.593 29.700 0.009 0.000 1.251 42 E HN 0.261 nan 8.360 nan 0.000 0.450 43 S N 0.897 116.586 115.700 -0.018 0.000 2.617 43 S HA 0.454 4.924 4.470 -0.000 0.000 0.269 43 S C -2.396 172.180 174.600 -0.040 0.000 1.292 43 S CA -1.278 56.895 58.200 -0.046 0.000 1.010 43 S CB 0.443 63.615 63.200 -0.047 0.000 0.944 43 S HN 0.173 nan 8.310 nan 0.000 0.536 44 P HA 0.185 nan 4.420 nan 0.000 0.266 44 P C -0.602 176.739 177.300 0.070 0.000 1.195 44 P CA -0.064 63.026 63.100 -0.017 0.000 0.768 44 P CB 0.337 31.925 31.700 -0.186 0.000 0.838 45 R N 3.507 124.083 120.500 0.126 0.000 2.393 45 R HA 0.371 4.711 4.340 -0.000 0.000 0.315 45 R C -0.600 175.806 176.300 0.176 0.000 0.952 45 R CA -0.776 55.391 56.100 0.112 0.000 0.842 45 R CB 0.521 30.831 30.300 0.017 0.000 1.163 45 R HN 0.486 nan 8.270 nan 0.000 0.450 46 L N 6.638 127.969 121.223 0.180 0.000 2.477 46 L HA 0.017 4.357 4.340 -0.000 0.000 0.272 46 L C 0.414 177.240 176.870 -0.074 0.000 1.157 46 L CA 0.316 55.156 54.840 -0.001 0.000 0.889 46 L CB 0.707 42.770 42.059 0.008 0.000 1.158 46 L HN 0.893 nan 8.230 nan 0.000 0.473 47 L N 5.543 126.686 121.223 -0.134 0.000 2.347 47 L HA 0.214 4.554 4.340 -0.000 0.000 0.196 47 L C 0.111 176.948 176.870 -0.055 0.000 1.072 47 L CA 0.339 55.088 54.840 -0.152 0.000 0.817 47 L CB 0.343 42.254 42.059 -0.246 0.000 1.029 47 L HN 0.477 nan 8.230 nan 0.000 0.478 48 I N 1.109 121.682 120.570 0.004 0.000 2.498 48 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 48 I C -0.498 175.643 176.117 0.040 0.000 1.032 48 I CA -0.481 60.865 61.300 0.078 0.000 1.073 48 I CB 1.789 39.904 38.000 0.193 0.000 1.251 48 I HN 0.189 nan 8.210 nan 0.000 0.426 49 K N 4.504 124.938 120.400 0.058 0.000 2.203 49 K HA 0.600 4.920 4.320 -0.000 0.000 0.251 49 K C -0.791 175.846 176.600 0.061 0.000 0.944 49 K CA -0.523 55.780 56.287 0.027 0.000 0.829 49 K CB 1.424 33.980 32.500 0.093 0.000 1.125 49 K HN 0.266 nan 8.250 nan 0.000 0.430 50 F N 1.310 121.220 119.950 -0.065 0.000 2.943 50 F HA -0.329 4.198 4.527 -0.000 0.000 0.258 50 F C 1.079 176.832 175.800 -0.078 0.000 0.995 50 F CA 1.091 58.998 58.000 -0.155 0.000 0.896 50 F CB -2.226 36.760 39.000 -0.024 0.000 0.821 50 F HN 1.056 nan 8.300 nan 0.000 0.828 51 A N -1.498 121.301 122.820 -0.034 0.000 2.617 51 A HA -0.358 3.962 4.320 -0.000 0.000 0.236 51 A C 1.742 179.461 177.584 0.224 0.000 0.551 51 A CA 2.508 54.632 52.037 0.145 0.000 1.144 51 A CB -1.883 17.290 19.000 0.288 0.000 1.384 51 A HN 1.920 nan 8.150 nan 0.000 0.694 52 S N -1.574 114.233 115.700 0.177 0.000 2.800 52 S HA 0.360 4.830 4.470 -0.000 0.000 0.266 52 S C 0.020 174.696 174.600 0.127 0.000 1.029 52 S CA 0.526 58.815 58.200 0.148 0.000 1.302 52 S CB -0.049 63.225 63.200 0.124 0.000 1.212 52 S HN 0.771 nan 8.310 nan 0.000 0.683 53 Q N 2.626 122.516 119.800 0.149 0.000 2.288 53 Q HA 0.552 4.892 4.340 -0.000 0.000 0.254 53 Q C -0.290 175.782 176.000 0.119 0.000 0.932 53 Q CA -0.262 55.623 55.803 0.137 0.000 0.902 53 Q CB 1.238 30.085 28.738 0.181 0.000 1.203 53 Q HN 0.564 nan 8.270 nan 0.000 0.415 54 S N 1.596 117.354 115.700 0.097 0.000 2.632 54 S HA 0.598 5.068 4.470 -0.000 0.000 0.271 54 S C -0.223 174.425 174.600 0.081 0.000 1.260 54 S CA -0.757 57.495 58.200 0.085 0.000 1.010 54 S CB 0.846 64.092 63.200 0.077 0.000 0.965 54 S HN 0.404 nan 8.310 nan 0.000 0.534 55 I N 2.118 122.729 120.570 0.069 0.000 2.493 55 I HA 0.395 4.565 4.170 -0.000 0.000 0.298 55 I C -2.170 173.981 176.117 0.056 0.000 0.998 55 I CA -2.318 59.019 61.300 0.060 0.000 1.137 55 I CB 1.638 39.665 38.000 0.044 0.000 1.310 55 I HN 0.505 nan 8.210 nan 0.000 0.445 56 P HA 0.170 nan 4.420 nan 0.000 0.266 56 P C 0.603 177.931 177.300 0.046 0.000 1.215 56 P CA 0.389 63.517 63.100 0.047 0.000 0.763 56 P CB 0.673 32.398 31.700 0.042 0.000 0.806 57 G N 3.116 111.947 108.800 0.050 0.000 2.213 57 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.226 57 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.226 57 G C 0.070 175.010 174.900 0.067 0.000 0.992 57 G CA -0.513 44.619 45.100 0.052 0.000 0.632 57 G HN 0.471 nan 8.290 nan 0.000 0.511 58 I N 2.311 122.927 120.570 0.076 0.000 2.428 58 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 58 I C -1.714 174.507 176.117 0.174 0.000 1.019 58 I CA -2.809 58.558 61.300 0.111 0.000 1.351 58 I CB 0.474 38.514 38.000 0.067 0.000 1.412 58 I HN -0.119 nan 8.210 nan 0.000 0.513 59 P HA 0.024 nan 4.420 nan 0.000 0.262 59 P C 0.834 178.245 177.300 0.184 0.000 1.182 59 P CA 0.136 63.357 63.100 0.201 0.000 0.761 59 P CB 0.409 32.242 31.700 0.222 0.000 0.795 60 S N 3.678 119.424 115.700 0.078 0.000 2.493 60 S HA -0.236 4.234 4.470 -0.000 0.000 0.243 60 S C 1.549 176.138 174.600 -0.018 0.000 0.991 60 S CA 0.786 59.012 58.200 0.044 0.000 0.957 60 S CB -0.667 62.544 63.200 0.019 0.000 0.756 60 S HN 0.613 nan 8.310 nan 0.000 0.521 61 R N 0.332 120.759 120.500 -0.121 0.000 2.237 61 R HA 0.065 4.405 4.340 -0.000 0.000 0.219 61 R C -0.500 175.595 176.300 -0.343 0.000 1.080 61 R CA 0.471 56.405 56.100 -0.276 0.000 0.995 61 R CB -0.443 29.610 30.300 -0.412 0.000 0.875 61 R HN 0.388 nan 8.270 nan 0.000 0.462 62 F N 2.009 121.937 119.950 -0.038 0.000 2.411 62 F HA 0.323 4.850 4.527 -0.000 0.000 0.350 62 F C 0.256 176.019 175.800 -0.062 0.000 1.114 62 F CA -0.348 57.615 58.000 -0.061 0.000 1.135 62 F CB 1.741 40.725 39.000 -0.026 0.000 1.120 62 F HN 0.090 nan 8.300 nan 0.000 0.495 63 S N 1.428 117.178 115.700 0.084 0.000 2.533 63 S HA 0.887 5.357 4.470 -0.000 0.000 0.271 63 S C -0.777 173.805 174.600 -0.031 0.000 1.143 63 S CA -0.797 57.422 58.200 0.032 0.000 0.891 63 S CB 1.573 64.779 63.200 0.010 0.000 1.105 63 S HN 0.931 nan 8.310 nan 0.000 0.468 64 G N 0.520 109.327 108.800 0.012 0.000 2.498 64 G HA2 0.811 4.771 3.960 -0.000 0.000 0.312 64 G HA3 0.811 4.771 3.960 -0.000 0.000 0.312 64 G C -0.684 174.282 174.900 0.110 0.000 1.230 64 G CA -0.456 44.663 45.100 0.032 0.000 0.968 64 G HN 1.714 nan 8.290 nan 0.000 0.481 65 S N -1.224 114.574 115.700 0.163 0.000 2.625 65 S HA 0.947 5.417 4.470 -0.000 0.000 0.271 65 S C -0.065 174.646 174.600 0.185 0.000 1.161 65 S CA 0.166 58.451 58.200 0.142 0.000 0.820 65 S CB 1.625 64.861 63.200 0.060 0.000 1.137 65 S HN 2.692 nan 8.310 nan 0.000 0.470 66 G N 0.057 108.895 108.800 0.062 0.000 2.479 66 G HA2 0.459 4.419 3.960 -0.000 0.000 0.686 66 G HA3 0.459 4.419 3.960 -0.000 0.000 0.686 66 G C -0.554 174.207 174.900 -0.231 0.000 1.295 66 G CA 0.127 45.126 45.100 -0.168 0.000 0.922 66 G HN 2.489 nan 8.290 nan 0.000 0.582 67 S N -1.402 113.922 115.700 -0.627 0.000 2.611 67 S HA 0.944 5.414 4.470 -0.000 0.000 0.270 67 S C 0.997 175.303 174.600 -0.489 0.000 1.131 67 S CA 0.715 58.684 58.200 -0.386 0.000 0.826 67 S CB 1.233 64.395 63.200 -0.064 0.000 1.095 67 S HN 3.176 nan 8.310 nan 0.000 0.461 68 G N 1.933 110.647 108.800 -0.144 0.000 2.779 68 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.284 68 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.284 68 G C 0.763 175.643 174.900 -0.034 0.000 1.326 68 G CA 0.611 45.652 45.100 -0.098 0.000 0.983 68 G HN 1.865 nan 8.290 nan 0.000 0.555 69 S N 1.370 116.986 115.700 -0.140 0.000 2.603 69 S HA 0.367 4.837 4.470 -0.000 0.000 0.232 69 S C -0.464 174.091 174.600 -0.075 0.000 1.016 69 S CA 0.383 58.581 58.200 -0.003 0.000 0.976 69 S CB 0.745 63.946 63.200 0.002 0.000 0.921 69 S HN 0.610 nan 8.310 nan 0.000 0.516 70 D N 0.912 121.062 120.400 -0.417 0.000 2.502 70 D HA 0.576 5.216 4.640 -0.000 0.000 0.249 70 D C -1.091 174.860 176.300 -0.581 0.000 1.092 70 D CA -0.141 53.691 54.000 -0.280 0.000 0.839 70 D CB 1.363 42.059 40.800 -0.174 0.000 1.264 70 D HN 0.069 nan 8.370 nan 0.000 0.511 71 F N 0.022 120.032 119.950 0.099 0.000 2.599 71 F HA 0.525 5.052 4.527 -0.000 0.000 0.311 71 F C 0.318 176.292 175.800 0.289 0.000 1.076 71 F CA -0.573 57.537 58.000 0.183 0.000 0.937 71 F CB 2.589 41.697 39.000 0.179 0.000 1.282 71 F HN -0.080 nan 8.300 nan 0.000 0.460 72 T N 2.679 117.510 114.554 0.462 0.000 3.032 72 T HA 0.490 4.840 4.350 -0.000 0.000 0.312 72 T C -1.821 172.854 174.700 -0.041 0.000 1.078 72 T CA -0.450 61.785 62.100 0.225 0.000 1.028 72 T CB 1.779 70.695 68.868 0.080 0.000 1.091 72 T HN 0.456 nan 8.240 nan 0.000 0.457 73 L N 2.931 123.855 121.223 -0.499 0.000 2.296 73 L HA 0.793 5.133 4.340 -0.000 0.000 0.286 73 L C -0.552 176.055 176.870 -0.438 0.000 1.023 73 L CA 0.159 54.487 54.840 -0.854 0.000 0.812 73 L CB 1.471 42.504 42.059 -1.709 0.000 1.223 73 L HN 0.589 nan 8.230 nan 0.000 0.421 74 S N 5.831 121.367 115.700 -0.273 0.000 2.500 74 S HA 0.712 5.182 4.470 -0.000 0.000 0.301 74 S C -0.613 173.882 174.600 -0.176 0.000 1.092 74 S CA -0.403 57.682 58.200 -0.191 0.000 1.030 74 S CB 1.241 64.365 63.200 -0.127 0.000 1.031 74 S HN 0.505 nan 8.310 nan 0.000 0.483 75 I N 4.101 124.541 120.570 -0.216 0.000 2.439 75 I HA 0.324 4.494 4.170 -0.000 0.000 0.283 75 I C -0.309 175.664 176.117 -0.240 0.000 1.023 75 I CA -0.683 60.434 61.300 -0.306 0.000 1.100 75 I CB 1.217 38.999 38.000 -0.363 0.000 1.238 75 I HN 0.616 nan 8.210 nan 0.000 0.445 76 N N 3.837 122.403 118.700 -0.223 0.000 2.438 76 N HA 0.244 4.984 4.740 -0.000 0.000 0.282 76 N C -0.427 174.980 175.510 -0.172 0.000 1.037 76 N CA -0.419 52.535 53.050 -0.160 0.000 0.942 76 N CB 1.737 40.153 38.487 -0.120 0.000 1.136 76 N HN 0.562 nan 8.380 nan 0.000 0.481 77 S N -0.230 115.389 115.700 -0.134 0.000 3.866 77 S HA -0.124 4.346 4.470 -0.000 0.000 0.427 77 S C -0.005 174.509 174.600 -0.143 0.000 0.891 77 S CA -0.063 58.066 58.200 -0.120 0.000 1.275 77 S CB -1.510 61.626 63.200 -0.107 0.000 0.872 77 S HN 0.561 nan 8.310 nan 0.000 0.562 78 V N 1.987 121.822 119.914 -0.132 0.000 2.617 78 V HA 0.059 4.179 4.120 -0.000 0.000 0.304 78 V C 1.068 177.117 176.094 -0.074 0.000 1.040 78 V CA 0.646 62.874 62.300 -0.119 0.000 1.149 78 V CB 0.524 32.296 31.823 -0.085 0.000 0.914 78 V HN 0.580 nan 8.190 nan 0.000 0.487 79 E N 2.141 122.308 120.200 -0.054 0.000 2.259 79 E HA 0.305 4.655 4.350 -0.000 0.000 0.257 79 E C 1.065 177.676 176.600 0.019 0.000 0.998 79 E CA 0.078 56.465 56.400 -0.021 0.000 0.866 79 E CB 1.242 30.933 29.700 -0.015 0.000 1.220 79 E HN 0.812 nan 8.360 nan 0.000 0.415 80 T N -1.413 113.149 114.554 0.012 0.000 2.746 80 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 80 T C 1.299 176.045 174.700 0.076 0.000 1.039 80 T CA 1.435 63.547 62.100 0.021 0.000 1.142 80 T CB -0.347 68.507 68.868 -0.024 0.000 0.866 80 T HN 0.481 nan 8.240 nan 0.000 0.444 81 E N 1.740 121.988 120.200 0.080 0.000 2.516 81 E HA 0.001 4.351 4.350 -0.000 0.000 0.199 81 E C 0.874 177.587 176.600 0.189 0.000 1.069 81 E CA 0.550 57.023 56.400 0.121 0.000 0.876 81 E CB -0.520 29.235 29.700 0.093 0.000 0.843 81 E HN 0.454 nan 8.360 nan 0.000 0.530 82 D N 0.193 120.718 120.400 0.207 0.000 2.328 82 D HA 0.013 4.653 4.640 -0.000 0.000 0.226 82 D C -0.334 176.159 176.300 0.321 0.000 1.066 82 D CA -0.084 54.095 54.000 0.298 0.000 0.861 82 D CB -0.323 40.625 40.800 0.246 0.000 0.912 82 D HN 0.211 nan 8.370 nan 0.000 0.521 83 F N 1.533 121.557 119.950 0.124 0.000 2.602 83 F HA 0.345 4.871 4.527 -0.000 0.000 0.367 83 F C 1.036 176.882 175.800 0.076 0.000 1.126 83 F CA 0.931 58.989 58.000 0.096 0.000 1.321 83 F CB 0.438 39.455 39.000 0.027 0.000 1.094 83 F HN 0.106 nan 8.300 nan 0.000 0.594 84 G N 5.397 113.636 108.800 -0.934 0.000 2.352 84 G HA2 0.218 4.178 3.960 -0.000 0.000 0.283 84 G HA3 0.218 4.178 3.960 -0.000 0.000 0.283 84 G C -2.044 172.535 174.900 -0.534 0.000 1.308 84 G CA -0.801 43.833 45.100 -0.776 0.000 0.892 84 G HN 0.595 nan 8.290 nan 0.000 0.504 85 I N 0.245 120.495 120.570 -0.534 0.000 2.493 85 I HA 0.521 4.691 4.170 -0.000 0.000 0.298 85 I C -1.005 174.712 176.117 -0.666 0.000 0.998 85 I CA -0.790 60.208 61.300 -0.503 0.000 1.137 85 I CB 1.423 39.063 38.000 -0.600 0.000 1.310 85 I HN 0.471 nan 8.210 nan 0.000 0.445 86 Y N 5.045 125.132 120.300 -0.354 0.000 2.328 86 Y HA 0.515 5.065 4.550 -0.000 0.000 0.336 86 Y C -0.449 175.411 175.900 -0.067 0.000 0.960 86 Y CA -0.516 57.537 58.100 -0.080 0.000 1.134 86 Y CB 1.621 40.126 38.460 0.075 0.000 1.166 86 Y HN 0.265 nan 8.280 nan 0.000 0.464 87 F N 2.246 122.426 119.950 0.384 0.000 2.522 87 F HA 0.645 5.172 4.527 -0.000 0.000 0.324 87 F C 0.027 175.959 175.800 0.220 0.000 1.077 87 F CA -1.370 56.815 58.000 0.309 0.000 0.944 87 F CB 1.258 40.433 39.000 0.292 0.000 1.175 87 F HN 0.506 nan 8.300 nan 0.000 0.468 88 c N 0.932 119.591 118.600 0.098 0.000 2.454 88 c HA 0.771 5.341 4.570 -0.000 0.000 0.336 88 c C -0.633 173.392 174.090 -0.107 0.000 1.189 88 c CA -0.671 55.376 56.329 -0.470 0.000 1.877 88 c CB 1.139 42.981 42.510 -1.113 0.000 2.348 88 c HN 1.000 nan 8.230 nan 0.000 0.508 89 H N 1.528 120.375 119.070 -0.371 0.000 2.865 89 H HA 0.537 5.092 4.556 -0.000 0.000 0.362 89 H C -1.371 173.735 175.328 -0.371 0.000 1.114 89 H CA -0.246 55.513 56.048 -0.481 0.000 1.208 89 H CB 1.924 31.394 29.762 -0.487 0.000 1.727 89 H HN 0.904 nan 8.280 nan 0.000 0.534 90 Q N 2.428 121.971 119.800 -0.428 0.000 2.316 90 Q HA 0.288 4.628 4.340 -0.000 0.000 0.264 90 Q C -0.575 175.167 176.000 -0.430 0.000 0.987 90 Q CA -0.767 54.788 55.803 -0.412 0.000 0.852 90 Q CB 1.880 30.470 28.738 -0.246 0.000 1.287 90 Q HN 0.594 nan 8.270 nan 0.000 0.448 91 T N -1.426 112.949 114.554 -0.298 0.000 3.313 91 T HA 0.218 4.568 4.350 -0.000 0.000 0.263 91 T C 0.047 174.744 174.700 -0.004 0.000 0.983 91 T CA -0.136 61.859 62.100 -0.175 0.000 0.963 91 T CB -0.242 68.549 68.868 -0.129 0.000 1.141 91 T HN 0.833 nan 8.240 nan 0.000 0.526 92 H N 0.977 119.988 119.070 -0.098 0.000 2.506 92 H HA 0.537 5.093 4.556 -0.000 0.000 0.289 92 H C 1.016 176.327 175.328 -0.028 0.000 1.009 92 H CA 0.865 56.888 56.048 -0.042 0.000 1.303 92 H CB 0.361 30.098 29.762 -0.042 0.000 1.453 92 H HN 0.563 nan 8.280 nan 0.000 0.526 93 G N -0.070 108.696 108.800 -0.058 0.000 2.481 93 G HA2 0.518 4.477 3.960 -0.000 0.000 0.315 93 G HA3 0.518 4.477 3.960 -0.000 0.000 0.315 93 G C -1.101 173.768 174.900 -0.051 0.000 1.231 93 G CA -0.950 44.095 45.100 -0.092 0.000 0.968 93 G HN 0.243 nan 8.290 nan 0.000 0.482 94 R N 1.221 121.693 120.500 -0.048 0.000 2.368 94 R HA 0.452 4.792 4.340 -0.000 0.000 0.302 94 R C -1.932 174.362 176.300 -0.010 0.000 1.002 94 R CA -1.147 54.938 56.100 -0.025 0.000 0.929 94 R CB 1.516 31.800 30.300 -0.026 0.000 1.073 94 R HN 0.449 nan 8.270 nan 0.000 0.464 95 P HA 0.158 nan 4.420 nan 0.000 0.279 95 P C -0.552 176.758 177.300 0.016 0.000 1.252 95 P CA -0.496 62.610 63.100 0.010 0.000 0.811 95 P CB 0.841 32.552 31.700 0.018 0.000 1.035 96 L N 1.541 122.782 121.223 0.029 0.000 2.453 96 L HA 0.224 4.564 4.340 -0.000 0.000 0.272 96 L C 1.078 177.991 176.870 0.071 0.000 1.182 96 L CA 0.268 55.130 54.840 0.037 0.000 0.858 96 L CB -0.007 42.127 42.059 0.125 0.000 1.120 96 L HN 0.583 nan 8.230 nan 0.000 0.474 97 T N -1.011 113.562 114.554 0.032 0.000 2.916 97 T HA 0.722 5.072 4.350 -0.000 0.000 0.292 97 T C -0.692 174.002 174.700 -0.010 0.000 1.055 97 T CA -0.738 61.404 62.100 0.070 0.000 1.009 97 T CB 1.858 70.754 68.868 0.046 0.000 1.118 97 T HN 0.162 nan 8.240 nan 0.000 0.497 98 F N -0.344 119.600 119.950 -0.010 0.000 2.593 98 F HA 0.734 5.261 4.527 -0.000 0.000 0.320 98 F C 1.017 176.812 175.800 -0.007 0.000 1.060 98 F CA -0.660 57.310 58.000 -0.050 0.000 0.940 98 F CB 1.969 40.808 39.000 -0.268 0.000 1.268 98 F HN 1.016 nan 8.300 nan 0.000 0.475 99 G N -0.112 108.846 108.800 0.263 0.000 2.547 99 G HA2 0.455 4.415 3.960 -0.000 0.000 0.291 99 G HA3 0.455 4.415 3.960 -0.000 0.000 0.291 99 G C 0.477 175.572 174.900 0.325 0.000 1.211 99 G CA -0.185 45.050 45.100 0.226 0.000 0.950 99 G HN 0.878 nan 8.290 nan 0.000 0.504 100 A N -0.992 121.979 122.820 0.252 0.000 2.168 100 A HA 0.504 4.824 4.320 -0.000 0.000 0.215 100 A C 1.524 179.309 177.584 0.335 0.000 1.152 100 A CA 1.484 53.678 52.037 0.262 0.000 0.716 100 A CB -0.956 18.135 19.000 0.151 0.000 0.794 100 A HN 2.568 nan 8.150 nan 0.000 0.465 101 G N -2.435 106.534 108.800 0.282 0.000 2.692 101 G HA2 0.067 4.027 3.960 -0.000 0.000 0.686 101 G HA3 0.067 4.027 3.960 -0.000 0.000 0.686 101 G C -0.450 174.426 174.900 -0.041 0.000 1.243 101 G CA -0.331 44.716 45.100 -0.088 0.000 0.782 101 G HN 0.650 nan 8.290 nan 0.000 0.625 102 T N 1.413 115.941 114.554 -0.043 0.000 2.812 102 T HA 0.543 4.893 4.350 -0.000 0.000 0.282 102 T C 0.154 174.858 174.700 0.007 0.000 0.990 102 T CA -0.506 61.615 62.100 0.035 0.000 0.960 102 T CB 1.552 70.487 68.868 0.111 0.000 0.948 102 T HN 0.750 nan 8.240 nan 0.000 0.438 103 K N 3.476 123.867 120.400 -0.015 0.000 2.285 103 K HA 0.457 4.776 4.320 -0.000 0.000 0.286 103 K C -1.002 175.608 176.600 0.016 0.000 1.072 103 K CA -0.720 55.542 56.287 -0.042 0.000 0.913 103 K CB 0.166 32.646 32.500 -0.033 0.000 1.067 103 K HN 0.373 nan 8.250 nan 0.000 0.479 104 L N 4.599 125.837 121.223 0.025 0.000 2.265 104 L HA 0.385 4.725 4.340 -0.000 0.000 0.289 104 L C -0.846 176.114 176.870 0.149 0.000 1.033 104 L CA 0.304 55.192 54.840 0.079 0.000 0.814 104 L CB 0.780 42.918 42.059 0.131 0.000 1.203 104 L HN 0.745 nan 8.230 nan 0.000 0.423 105 E N 4.618 124.944 120.200 0.210 0.000 2.207 105 E HA 0.522 4.872 4.350 -0.000 0.000 0.270 105 E C -1.304 175.435 176.600 0.231 0.000 0.927 105 E CA -0.933 55.669 56.400 0.336 0.000 0.799 105 E CB 2.298 32.181 29.700 0.304 0.000 1.172 105 E HN 0.390 nan 8.360 nan 0.000 0.404 106 L N 1.999 123.348 121.223 0.210 0.000 2.331 106 L HA 0.374 4.714 4.340 -0.000 0.000 0.275 106 L C 0.041 176.954 176.870 0.070 0.000 1.022 106 L CA -0.421 54.478 54.840 0.099 0.000 0.812 106 L CB 1.146 43.230 42.059 0.043 0.000 1.257 106 L HN 0.298 nan 8.230 nan 0.000 0.435 107 K N 2.158 122.567 120.400 0.014 0.000 2.098 107 K HA 0.693 5.013 4.320 -0.000 0.000 0.257 107 K C -0.501 175.944 176.600 -0.258 0.000 0.999 107 K CA -0.680 55.583 56.287 -0.039 0.000 0.924 107 K CB 1.256 33.766 32.500 0.016 0.000 1.028 107 K HN 0.453 nan 8.250 nan 0.000 0.466 108 R N -0.305 119.887 120.500 -0.513 0.000 2.741 108 R HA 0.421 4.761 4.340 -0.000 0.000 0.274 108 R C -1.664 174.357 176.300 -0.466 0.000 1.029 108 R CA -0.750 54.993 56.100 -0.594 0.000 0.880 108 R CB 1.601 31.267 30.300 -1.058 0.000 1.264 108 R HN 0.731 nan 8.270 nan 0.000 0.465 109 A N 1.046 123.710 122.820 -0.260 0.000 2.322 109 A HA 0.328 4.648 4.320 -0.000 0.000 0.269 109 A C -0.722 176.876 177.584 0.023 0.000 1.094 109 A CA -0.352 51.639 52.037 -0.076 0.000 0.807 109 A CB 0.289 19.268 19.000 -0.035 0.000 1.047 109 A HN 0.570 nan 8.150 nan 0.000 0.487 110 D N 0.438 120.938 120.400 0.167 0.000 2.472 110 D HA 0.420 5.060 4.640 -0.000 0.000 0.237 110 D C 0.114 176.549 176.300 0.224 0.000 1.141 110 D CA 1.491 55.659 54.000 0.280 0.000 0.875 110 D CB 0.806 41.707 40.800 0.169 0.000 1.192 110 D HN 0.756 nan 8.370 nan 0.000 0.450 111 A N 0.874 123.886 122.820 0.320 0.000 2.455 111 A HA 0.704 5.024 4.320 -0.000 0.000 0.300 111 A C -0.647 177.150 177.584 0.354 0.000 1.040 111 A CA -0.661 51.535 52.037 0.266 0.000 0.697 111 A CB 1.567 20.702 19.000 0.225 0.000 1.265 111 A HN 0.544 nan 8.150 nan 0.000 0.407 112 A N 3.214 126.197 122.820 0.271 0.000 2.302 112 A HA 0.849 5.169 4.320 -0.000 0.000 0.285 112 A C -2.442 175.267 177.584 0.208 0.000 1.105 112 A CA -1.606 50.591 52.037 0.266 0.000 0.816 112 A CB 0.016 19.133 19.000 0.195 0.000 1.067 112 A HN 0.603 nan 8.150 nan 0.000 0.489 113 P HA 0.221 nan 4.420 nan 0.000 0.279 113 P C -0.564 176.790 177.300 0.091 0.000 1.239 113 P CA 0.008 63.198 63.100 0.150 0.000 0.789 113 P CB 0.817 32.499 31.700 -0.029 0.000 0.933 114 T N 2.305 116.930 114.554 0.119 0.000 2.727 114 T HA 0.255 4.605 4.350 -0.000 0.000 0.298 114 T C 0.328 175.083 174.700 0.092 0.000 0.942 114 T CA -0.232 61.921 62.100 0.088 0.000 0.997 114 T CB 0.020 68.946 68.868 0.096 0.000 0.917 114 T HN 0.090 nan 8.240 nan 0.000 0.487 115 V N 3.505 123.446 119.914 0.046 0.000 2.567 115 V HA 0.551 4.671 4.120 -0.000 0.000 0.289 115 V C 0.370 176.484 176.094 0.034 0.000 1.049 115 V CA -0.564 61.754 62.300 0.031 0.000 0.969 115 V CB 1.675 33.471 31.823 -0.045 0.000 0.995 115 V HN 0.853 nan 8.190 nan 0.000 0.471 116 S N 4.044 119.785 115.700 0.069 0.000 2.614 116 S HA 0.624 5.094 4.470 -0.000 0.000 0.288 116 S C -0.729 173.784 174.600 -0.145 0.000 1.137 116 S CA -0.355 57.824 58.200 -0.034 0.000 0.992 116 S CB 1.579 64.896 63.200 0.195 0.000 1.026 116 S HN 0.672 nan 8.310 nan 0.000 0.486 117 I N 3.449 123.825 120.570 -0.323 0.000 2.441 117 I HA 0.639 4.809 4.170 -0.000 0.000 0.295 117 I C -1.805 174.039 176.117 -0.455 0.000 0.994 117 I CA -0.912 60.296 61.300 -0.153 0.000 1.144 117 I CB 0.726 38.788 38.000 0.103 0.000 1.314 117 I HN 0.520 nan 8.210 nan 0.000 0.445 118 F N 7.913 127.847 119.950 -0.026 0.000 2.539 118 F HA 0.540 5.067 4.527 -0.000 0.000 0.318 118 F C -2.202 173.413 175.800 -0.309 0.000 1.135 118 F CA -2.127 55.769 58.000 -0.173 0.000 0.915 118 F CB 1.439 40.340 39.000 -0.164 0.000 1.176 118 F HN 0.265 nan 8.300 nan 0.000 0.440 119 P HA 0.263 nan 4.420 nan 0.000 0.276 119 P C -2.697 174.398 177.300 -0.341 0.000 1.252 119 P CA -1.642 61.031 63.100 -0.711 0.000 0.802 119 P CB 0.240 31.310 31.700 -1.049 0.000 1.035 120 P HA 0.011 nan 4.420 nan 0.000 0.266 120 P C 0.302 177.467 177.300 -0.225 0.000 1.195 120 P CA 0.358 63.242 63.100 -0.360 0.000 0.768 120 P CB 0.152 31.488 31.700 -0.608 0.000 0.838 121 S N 1.565 117.165 115.700 -0.166 0.000 2.576 121 S HA 0.074 4.544 4.470 -0.000 0.000 0.276 121 S C 1.485 176.030 174.600 -0.092 0.000 1.339 121 S CA 0.235 58.371 58.200 -0.106 0.000 1.039 121 S CB 0.100 63.245 63.200 -0.090 0.000 0.902 121 S HN 0.467 nan 8.310 nan 0.000 0.516 122 S N 3.115 118.781 115.700 -0.057 0.000 2.423 122 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 122 S C 1.340 175.918 174.600 -0.036 0.000 1.014 122 S CA 1.070 59.249 58.200 -0.036 0.000 0.965 122 S CB -0.691 62.500 63.200 -0.015 0.000 0.785 122 S HN 0.884 nan 8.310 nan 0.000 0.495 123 E N 1.415 121.590 120.200 -0.041 0.000 2.110 123 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 123 E C 2.289 178.862 176.600 -0.045 0.000 0.988 123 E CA 1.240 57.618 56.400 -0.037 0.000 0.804 123 E CB -0.273 29.405 29.700 -0.037 0.000 0.745 123 E HN 0.707 nan 8.360 nan 0.000 0.458 124 Q N 0.450 120.211 119.800 -0.065 0.000 2.083 124 Q HA -0.148 4.192 4.340 -0.000 0.000 0.198 124 Q C 2.159 178.116 176.000 -0.072 0.000 0.969 124 Q CA 0.639 56.396 55.803 -0.076 0.000 0.838 124 Q CB 0.162 28.835 28.738 -0.107 0.000 0.900 124 Q HN 0.189 nan 8.270 nan 0.000 0.436 125 L N 0.560 121.739 121.223 -0.075 0.000 2.042 125 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 125 L C 2.315 179.174 176.870 -0.018 0.000 1.076 125 L CA 1.908 56.721 54.840 -0.047 0.000 0.749 125 L CB -1.506 40.541 42.059 -0.019 0.000 0.893 125 L HN 0.282 nan 8.230 nan 0.000 0.432 126 T N -0.664 113.879 114.554 -0.018 0.000 2.849 126 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 126 T C 1.789 176.481 174.700 -0.013 0.000 1.066 126 T CA 1.449 63.543 62.100 -0.011 0.000 1.130 126 T CB -0.204 68.657 68.868 -0.012 0.000 0.864 126 T HN 0.540 nan 8.240 nan 0.000 0.481 127 S N 0.016 115.702 115.700 -0.022 0.000 2.575 127 S HA 0.409 4.878 4.470 -0.000 0.000 0.215 127 S C 1.711 176.299 174.600 -0.021 0.000 0.966 127 S CA 0.458 58.645 58.200 -0.022 0.000 0.911 127 S CB -0.055 63.128 63.200 -0.029 0.000 0.780 127 S HN 0.688 nan 8.310 nan 0.000 0.514 128 G N -0.346 108.443 108.800 -0.018 0.000 2.157 128 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.239 128 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.239 128 G C 0.299 175.185 174.900 -0.023 0.000 0.982 128 G CA -0.251 44.841 45.100 -0.012 0.000 0.650 128 G HN 1.172 nan 8.290 nan 0.000 0.527 129 G N -1.084 107.688 108.800 -0.046 0.000 2.537 129 G HA2 0.905 4.865 3.960 -0.000 0.000 0.308 129 G HA3 0.905 4.865 3.960 -0.000 0.000 0.308 129 G C -0.493 174.333 174.900 -0.123 0.000 1.237 129 G CA -0.125 44.933 45.100 -0.070 0.000 0.968 129 G HN 1.690 nan 8.290 nan 0.000 0.481 130 A N 0.465 123.187 122.820 -0.164 0.000 2.599 130 A HA 0.675 4.995 4.320 -0.000 0.000 0.281 130 A C -0.378 177.028 177.584 -0.298 0.000 1.137 130 A CA -0.427 51.426 52.037 -0.306 0.000 0.767 130 A CB 1.071 19.811 19.000 -0.433 0.000 1.266 130 A HN 0.690 nan 8.150 nan 0.000 0.420 131 S N 1.145 116.679 115.700 -0.277 0.000 2.429 131 S HA 0.528 4.998 4.470 -0.000 0.000 0.302 131 S C -0.039 174.403 174.600 -0.262 0.000 1.115 131 S CA -0.425 57.628 58.200 -0.245 0.000 1.095 131 S CB 1.224 64.316 63.200 -0.180 0.000 0.987 131 S HN 0.624 nan 8.310 nan 0.000 0.474 132 V N 4.565 124.310 119.914 -0.281 0.000 2.370 132 V HA 0.429 4.549 4.120 -0.000 0.000 0.279 132 V C -0.094 175.961 176.094 -0.065 0.000 1.029 132 V CA -0.642 61.563 62.300 -0.158 0.000 0.870 132 V CB 1.263 33.009 31.823 -0.128 0.000 0.984 132 V HN 0.632 nan 8.190 nan 0.000 0.451 133 V N 3.960 123.919 119.914 0.075 0.000 2.513 133 V HA 0.474 4.594 4.120 -0.000 0.000 0.299 133 V C -0.168 176.027 176.094 0.168 0.000 1.035 133 V CA -0.473 61.853 62.300 0.043 0.000 0.889 133 V CB 1.794 33.468 31.823 -0.248 0.000 0.988 133 V HN 1.003 nan 8.190 nan 0.000 0.440 134 c N 6.213 124.880 118.600 0.112 0.000 2.397 134 c HA 0.727 5.297 4.570 -0.000 0.000 0.325 134 c C -0.888 173.157 174.090 -0.074 0.000 1.201 134 c CA -0.658 55.678 56.329 0.012 0.000 1.377 134 c CB -0.088 42.357 42.510 -0.109 0.000 2.038 134 c HN 0.671 nan 8.230 nan 0.000 0.457 135 F N 5.969 126.037 119.950 0.196 0.000 2.420 135 F HA 0.633 5.160 4.527 -0.000 0.000 0.342 135 F C -0.006 175.840 175.800 0.076 0.000 1.113 135 F CA -0.972 57.108 58.000 0.133 0.000 1.059 135 F CB 1.289 40.402 39.000 0.188 0.000 1.128 135 F HN 0.285 nan 8.300 nan 0.000 0.475 136 L N 4.869 126.248 121.223 0.260 0.000 2.356 136 L HA 0.382 4.722 4.340 -0.000 0.000 0.264 136 L C -0.403 176.686 176.870 0.366 0.000 1.029 136 L CA -0.340 54.603 54.840 0.171 0.000 0.897 136 L CB 0.112 42.141 42.059 -0.049 0.000 1.256 136 L HN 0.398 nan 8.230 nan 0.000 0.444 137 N N 2.018 120.896 118.700 0.296 0.000 2.498 137 N HA 0.266 5.006 4.740 -0.000 0.000 0.287 137 N C -0.146 175.513 175.510 0.248 0.000 1.097 137 N CA -0.617 52.580 53.050 0.244 0.000 0.973 137 N CB 0.776 39.337 38.487 0.122 0.000 1.153 137 N HN 0.379 nan 8.380 nan 0.000 0.472 138 N N 0.030 118.791 118.700 0.103 0.000 2.642 138 N HA -0.219 4.521 4.740 -0.000 0.000 0.269 138 N C -1.302 174.296 175.510 0.146 0.000 1.073 138 N CA 0.654 53.720 53.050 0.026 0.000 0.748 138 N CB -1.417 37.089 38.487 0.032 0.000 0.894 138 N HN 0.461 nan 8.380 nan 0.000 0.548 139 F N -1.637 118.411 119.950 0.164 0.000 2.618 139 F HA 0.861 5.387 4.527 -0.000 0.000 0.332 139 F C -0.374 175.631 175.800 0.342 0.000 1.061 139 F CA -1.483 56.643 58.000 0.209 0.000 0.974 139 F CB 1.345 40.423 39.000 0.130 0.000 1.310 139 F HN 0.034 nan 8.300 nan 0.000 0.491 140 Y N 1.780 122.360 120.300 0.466 0.000 2.480 140 Y HA 0.507 5.057 4.550 -0.000 0.000 0.329 140 Y C -2.987 173.147 175.900 0.389 0.000 1.127 140 Y CA -2.191 56.133 58.100 0.374 0.000 1.037 140 Y CB 2.366 40.929 38.460 0.172 0.000 1.320 140 Y HN 0.524 nan 8.280 nan 0.000 0.446 141 P HA 0.139 nan 4.420 nan 0.000 0.289 141 P C -0.043 177.255 177.300 -0.003 0.000 1.299 141 P CA -0.181 62.513 63.100 -0.678 0.000 0.766 141 P CB 1.289 32.652 31.700 -0.561 0.000 1.226 142 K N -0.763 119.498 120.400 -0.233 0.000 2.280 142 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 142 K C -0.153 176.461 176.600 0.023 0.000 1.047 142 K CA 0.872 56.962 56.287 -0.328 0.000 0.942 142 K CB -0.460 31.416 32.500 -1.041 0.000 0.739 142 K HN 0.378 nan 8.250 nan 0.000 0.457 143 D N 0.769 121.166 120.400 -0.004 0.000 2.382 143 D HA 0.136 4.776 4.640 -0.000 0.000 0.259 143 D C -0.895 175.477 176.300 0.120 0.000 1.224 143 D CA 0.516 54.539 54.000 0.039 0.000 0.894 143 D CB 0.453 41.260 40.800 0.012 0.000 1.127 143 D HN 0.066 nan 8.370 nan 0.000 0.487 144 I N 2.572 123.193 120.570 0.085 0.000 2.743 144 I HA 0.232 4.402 4.170 -0.000 0.000 0.292 144 I C -1.615 174.509 176.117 0.011 0.000 1.343 144 I CA -0.490 60.756 61.300 -0.089 0.000 1.038 144 I CB 1.690 39.387 38.000 -0.504 0.000 1.311 144 I HN 0.231 nan 8.210 nan 0.000 0.426 145 N N 5.779 124.452 118.700 -0.045 0.000 2.314 145 N HA 0.738 5.478 4.740 -0.000 0.000 0.304 145 N C -1.803 173.653 175.510 -0.090 0.000 1.073 145 N CA -0.428 52.619 53.050 -0.005 0.000 0.822 145 N CB 2.195 40.691 38.487 0.016 0.000 1.280 145 N HN 0.360 nan 8.380 nan 0.000 0.489 146 V N 2.096 121.959 119.914 -0.084 0.000 2.555 146 V HA 0.447 4.567 4.120 -0.000 0.000 0.302 146 V C -0.331 175.683 176.094 -0.133 0.000 1.038 146 V CA -0.637 61.558 62.300 -0.176 0.000 0.887 146 V CB 1.602 33.297 31.823 -0.213 0.000 0.991 146 V HN 0.668 nan 8.190 nan 0.000 0.434 147 K N 2.764 123.034 120.400 -0.217 0.000 2.427 147 K HA 0.566 4.886 4.320 -0.000 0.000 0.252 147 K C -1.974 174.499 176.600 -0.211 0.000 0.931 147 K CA -0.394 55.827 56.287 -0.111 0.000 0.793 147 K CB 1.504 33.970 32.500 -0.056 0.000 1.211 147 K HN 0.562 nan 8.250 nan 0.000 0.426 148 W N 2.991 124.278 121.300 -0.022 0.000 2.551 148 W HA 0.540 5.200 4.660 -0.000 0.000 0.330 148 W C -0.410 176.086 176.519 -0.038 0.000 1.063 148 W CA -0.493 56.842 57.345 -0.017 0.000 1.222 148 W CB 1.731 31.195 29.460 0.005 0.000 1.349 148 W HN 0.251 nan 8.180 nan 0.000 0.536 149 K N 3.505 124.023 120.400 0.197 0.000 2.507 149 K HA 0.519 4.838 4.320 -0.000 0.000 0.251 149 K C -1.121 175.460 176.600 -0.031 0.000 0.943 149 K CA -0.663 55.648 56.287 0.041 0.000 0.794 149 K CB 1.952 34.434 32.500 -0.029 0.000 1.188 149 K HN 0.348 nan 8.250 nan 0.000 0.428 150 I N 2.925 123.412 120.570 -0.138 0.000 2.362 150 I HA 0.124 4.294 4.170 -0.000 0.000 0.289 150 I C -0.386 175.495 176.117 -0.393 0.000 0.994 150 I CA -0.426 60.653 61.300 -0.369 0.000 1.158 150 I CB 1.504 39.268 38.000 -0.394 0.000 1.315 150 I HN 0.687 nan 8.210 nan 0.000 0.451 151 D N 5.504 125.655 120.400 -0.416 0.000 2.737 151 D HA -0.207 4.433 4.640 -0.000 0.000 0.233 151 D C 1.159 177.355 176.300 -0.172 0.000 1.155 151 D CA 1.679 55.524 54.000 -0.258 0.000 0.667 151 D CB -0.868 39.824 40.800 -0.181 0.000 1.060 151 D HN 1.135 nan 8.370 nan 0.000 0.427 152 G N -1.742 106.963 108.800 -0.159 0.000 2.234 152 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 152 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 152 G C 0.412 175.261 174.900 -0.085 0.000 0.987 152 G CA 0.507 45.544 45.100 -0.104 0.000 0.625 152 G HN 0.588 nan 8.290 nan 0.000 0.532 153 S N 0.909 116.548 115.700 -0.101 0.000 2.475 153 S HA 0.526 4.996 4.470 -0.000 0.000 0.298 153 S C -0.078 174.492 174.600 -0.050 0.000 1.119 153 S CA -0.636 57.522 58.200 -0.071 0.000 1.085 153 S CB 1.668 64.820 63.200 -0.079 0.000 1.028 153 S HN 0.434 nan 8.310 nan 0.000 0.489 154 E N 2.017 122.207 120.200 -0.018 0.000 2.344 154 E HA 0.168 4.518 4.350 -0.000 0.000 0.270 154 E C 0.018 176.634 176.600 0.027 0.000 1.021 154 E CA 0.038 56.449 56.400 0.019 0.000 0.887 154 E CB 0.680 30.393 29.700 0.022 0.000 0.997 154 E HN 0.291 nan 8.360 nan 0.000 0.429 155 R N 2.641 123.179 120.500 0.063 0.000 2.393 155 R HA 0.105 4.445 4.340 -0.000 0.000 0.315 155 R C -0.040 176.303 176.300 0.072 0.000 0.952 155 R CA -0.215 55.911 56.100 0.043 0.000 0.842 155 R CB 0.765 31.074 30.300 0.015 0.000 1.163 155 R HN 0.543 nan 8.270 nan 0.000 0.450 156 Q N 1.040 120.870 119.800 0.050 0.000 2.259 156 Q HA 0.048 4.388 4.340 -0.000 0.000 0.201 156 Q C -0.042 175.976 176.000 0.029 0.000 0.938 156 Q CA 0.382 56.221 55.803 0.059 0.000 0.872 156 Q CB 0.213 28.981 28.738 0.050 0.000 0.971 156 Q HN 0.604 nan 8.270 nan 0.000 0.494 157 N N 1.036 119.742 118.700 0.010 0.000 2.454 157 N HA 0.106 4.846 4.740 -0.000 0.000 0.260 157 N C 0.725 176.211 175.510 -0.040 0.000 1.218 157 N CA 1.174 54.220 53.050 -0.007 0.000 0.904 157 N CB 0.666 39.151 38.487 -0.003 0.000 1.065 157 N HN 0.374 nan 8.380 nan 0.000 0.462 158 G N 0.080 108.853 108.800 -0.044 0.000 2.141 158 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.242 158 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.242 158 G C -0.411 174.417 174.900 -0.120 0.000 0.982 158 G CA 0.128 45.179 45.100 -0.081 0.000 0.662 158 G HN 0.588 nan 8.290 nan 0.000 0.527 159 V N 1.126 120.994 119.914 -0.077 0.000 2.407 159 V HA 0.697 4.817 4.120 -0.000 0.000 0.278 159 V C 0.504 176.598 176.094 0.000 0.000 1.037 159 V CA -0.580 61.684 62.300 -0.059 0.000 0.900 159 V CB 1.832 33.678 31.823 0.040 0.000 0.983 159 V HN 0.484 nan 8.190 nan 0.000 0.459 160 L N 5.720 126.941 121.223 -0.004 0.000 2.319 160 L HA 0.593 4.933 4.340 -0.000 0.000 0.281 160 L C -0.408 176.471 176.870 0.015 0.000 1.005 160 L CA -0.161 54.689 54.840 0.015 0.000 0.828 160 L CB 1.057 43.115 42.059 -0.002 0.000 1.227 160 L HN 0.695 nan 8.230 nan 0.000 0.415 161 N N 2.781 121.485 118.700 0.007 0.000 2.405 161 N HA 0.555 5.295 4.740 -0.000 0.000 0.299 161 N C -1.348 174.096 175.510 -0.110 0.000 1.075 161 N CA -0.535 52.430 53.050 -0.142 0.000 0.884 161 N CB 1.966 40.287 38.487 -0.277 0.000 1.194 161 N HN 0.446 nan 8.380 nan 0.000 0.491 162 S N 1.356 116.927 115.700 -0.216 0.000 2.548 162 S HA 0.467 4.937 4.470 -0.000 0.000 0.276 162 S C -1.834 172.769 174.600 0.004 0.000 1.129 162 S CA -0.675 57.547 58.200 0.037 0.000 0.931 162 S CB 0.782 64.033 63.200 0.086 0.000 1.068 162 S HN 0.492 nan 8.310 nan 0.000 0.480 163 W N 3.255 124.633 121.300 0.129 0.000 2.666 163 W HA 0.364 5.024 4.660 -0.000 0.000 0.334 163 W C 0.604 177.203 176.519 0.135 0.000 1.051 163 W CA -0.764 56.666 57.345 0.142 0.000 1.224 163 W CB 1.918 31.445 29.460 0.112 0.000 1.405 163 W HN 0.799 nan 8.180 nan 0.000 0.513 164 T N -1.388 113.375 114.554 0.348 0.000 2.810 164 T HA 0.233 4.583 4.350 -0.000 0.000 0.277 164 T C 0.032 174.897 174.700 0.275 0.000 0.973 164 T CA -0.594 61.656 62.100 0.251 0.000 0.949 164 T CB 1.446 70.401 68.868 0.146 0.000 1.075 164 T HN 0.213 nan 8.240 nan 0.000 0.537 165 D N 0.354 120.871 120.400 0.194 0.000 2.348 165 D HA 0.134 4.774 4.640 -0.000 0.000 0.249 165 D C 0.201 176.415 176.300 -0.144 0.000 1.110 165 D CA -0.315 53.779 54.000 0.157 0.000 0.967 165 D CB 0.898 41.832 40.800 0.224 0.000 1.139 165 D HN 0.620 nan 8.370 nan 0.000 0.466 166 Q N 0.971 120.433 119.800 -0.564 0.000 2.286 166 Q HA -0.066 4.274 4.340 -0.000 0.000 0.290 166 Q C -0.721 174.757 176.000 -0.870 0.000 1.049 166 Q CA 0.159 55.326 55.803 -1.060 0.000 0.923 166 Q CB 0.482 28.414 28.738 -1.344 0.000 1.183 166 Q HN 0.265 nan 8.270 nan 0.000 0.383 167 D N 1.097 121.159 120.400 -0.564 0.000 2.425 167 D HA -0.028 4.612 4.640 -0.000 0.000 0.247 167 D C 0.888 177.027 176.300 -0.270 0.000 1.147 167 D CA 0.513 54.319 54.000 -0.324 0.000 0.879 167 D CB 0.884 41.544 40.800 -0.234 0.000 1.179 167 D HN 0.593 nan 8.370 nan 0.000 0.456 168 S N 3.350 118.966 115.700 -0.140 0.000 2.447 168 S HA -0.138 4.332 4.470 -0.000 0.000 0.233 168 S C 1.331 175.906 174.600 -0.041 0.000 1.006 168 S CA 0.709 58.883 58.200 -0.044 0.000 0.957 168 S CB -0.025 63.197 63.200 0.036 0.000 0.773 168 S HN 0.481 nan 8.310 nan 0.000 0.507 169 K N 1.020 121.383 120.400 -0.063 0.000 2.202 169 K HA 0.058 4.378 4.320 -0.000 0.000 0.201 169 K C 0.753 177.311 176.600 -0.070 0.000 1.051 169 K CA 1.280 57.537 56.287 -0.050 0.000 0.977 169 K CB -0.045 32.432 32.500 -0.038 0.000 0.792 169 K HN 0.640 nan 8.250 nan 0.000 0.469 170 D N -1.426 118.913 120.400 -0.101 0.000 2.527 170 D HA 0.071 4.711 4.640 -0.000 0.000 0.224 170 D C -0.204 175.998 176.300 -0.163 0.000 1.217 170 D CA -0.165 53.769 54.000 -0.110 0.000 0.819 170 D CB 0.638 41.388 40.800 -0.083 0.000 1.061 170 D HN -0.141 nan 8.370 nan 0.000 0.515 171 S N -0.745 114.829 115.700 -0.210 0.000 3.445 171 S HA -0.205 4.265 4.470 -0.000 0.000 0.319 171 S C 0.682 175.074 174.600 -0.346 0.000 1.209 171 S CA 1.155 59.179 58.200 -0.293 0.000 0.934 171 S CB -2.736 60.318 63.200 -0.244 0.000 0.999 171 S HN 0.845 nan 8.310 nan 0.000 0.582 172 T N -1.547 112.814 114.554 -0.321 0.000 2.884 172 T HA 0.749 5.099 4.350 -0.000 0.000 0.277 172 T C -0.180 174.157 174.700 -0.606 0.000 0.976 172 T CA -0.597 61.326 62.100 -0.295 0.000 0.956 172 T CB 0.872 69.654 68.868 -0.143 0.000 1.113 172 T HN 0.169 nan 8.240 nan 0.000 0.554 173 Y N -0.979 119.066 120.300 -0.425 0.000 2.621 173 Y HA 0.689 5.239 4.550 -0.000 0.000 0.334 173 Y C 0.434 175.854 175.900 -0.800 0.000 1.074 173 Y CA -0.888 56.870 58.100 -0.570 0.000 1.149 173 Y CB 2.522 40.597 38.460 -0.641 0.000 1.302 173 Y HN 0.789 nan 8.280 nan 0.000 0.501 174 S N 1.777 117.357 115.700 -0.200 0.000 2.564 174 S HA 0.805 5.275 4.470 -0.000 0.000 0.274 174 S C -1.178 173.565 174.600 0.239 0.000 1.124 174 S CA -0.951 57.269 58.200 0.033 0.000 0.869 174 S CB 1.893 65.111 63.200 0.030 0.000 1.105 174 S HN 0.623 nan 8.310 nan 0.000 0.472 175 M N 0.347 120.129 119.600 0.304 0.000 2.569 175 M HA 0.823 5.303 4.480 -0.000 0.000 0.279 175 M C -1.322 175.025 176.300 0.078 0.000 1.253 175 M CA -0.601 54.714 55.300 0.025 0.000 0.867 175 M CB 2.226 34.571 32.600 -0.425 0.000 1.727 175 M HN 0.552 nan 8.290 nan 0.000 0.467 176 S N 0.914 116.616 115.700 0.004 0.000 2.538 176 S HA 0.789 5.259 4.470 -0.000 0.000 0.288 176 S C -1.101 173.492 174.600 -0.011 0.000 1.108 176 S CA -0.582 57.705 58.200 0.145 0.000 0.971 176 S CB 1.947 65.353 63.200 0.344 0.000 1.041 176 S HN 0.898 nan 8.310 nan 0.000 0.483 177 S N 1.576 117.306 115.700 0.051 0.000 2.532 177 S HA 0.728 5.198 4.470 -0.000 0.000 0.299 177 S C -1.035 173.715 174.600 0.250 0.000 1.105 177 S CA -0.380 57.909 58.200 0.149 0.000 1.018 177 S CB 1.263 64.606 63.200 0.237 0.000 1.021 177 S HN 0.831 nan 8.310 nan 0.000 0.483 178 T N 4.861 119.477 114.554 0.103 0.000 2.812 178 T HA 0.472 4.822 4.350 -0.000 0.000 0.282 178 T C -1.091 173.464 174.700 -0.242 0.000 0.990 178 T CA -0.412 61.657 62.100 -0.052 0.000 0.960 178 T CB 1.120 69.946 68.868 -0.070 0.000 0.948 178 T HN 0.530 nan 8.240 nan 0.000 0.438 179 L N 3.881 124.767 121.223 -0.561 0.000 2.287 179 L HA 0.612 4.951 4.340 -0.000 0.000 0.287 179 L C -0.306 176.320 176.870 -0.406 0.000 1.022 179 L CA 0.139 54.562 54.840 -0.695 0.000 0.814 179 L CB 1.146 42.410 42.059 -1.325 0.000 1.217 179 L HN 0.555 nan 8.230 nan 0.000 0.420 180 T N 6.676 121.073 114.554 -0.262 0.000 2.758 180 T HA 0.642 4.992 4.350 -0.000 0.000 0.285 180 T C -0.184 174.435 174.700 -0.136 0.000 0.981 180 T CA -0.235 61.755 62.100 -0.183 0.000 0.965 180 T CB 0.613 69.405 68.868 -0.127 0.000 0.927 180 T HN 0.468 nan 8.240 nan 0.000 0.448 181 L N 2.099 123.251 121.223 -0.119 0.000 2.283 181 L HA 0.674 5.014 4.340 -0.000 0.000 0.259 181 L C 0.867 177.719 176.870 -0.030 0.000 1.027 181 L CA -1.292 53.522 54.840 -0.044 0.000 0.828 181 L CB 2.048 44.117 42.059 0.016 0.000 1.380 181 L HN 0.613 nan 8.230 nan 0.000 0.425 182 T N -3.125 111.437 114.554 0.015 0.000 2.899 182 T HA 0.144 4.494 4.350 -0.000 0.000 0.284 182 T C 0.848 175.579 174.700 0.052 0.000 1.004 182 T CA -0.664 61.446 62.100 0.016 0.000 1.043 182 T CB 1.419 70.301 68.868 0.024 0.000 1.013 182 T HN 0.647 nan 8.240 nan 0.000 0.518 183 K N 0.842 121.265 120.400 0.039 0.000 2.160 183 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 183 K C 0.987 177.664 176.600 0.128 0.000 1.047 183 K CA 1.913 58.252 56.287 0.086 0.000 0.930 183 K CB -0.601 31.928 32.500 0.048 0.000 0.720 183 K HN 0.677 nan 8.250 nan 0.000 0.450 184 D N 1.003 121.450 120.400 0.079 0.000 2.097 184 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 184 D C 1.848 178.189 176.300 0.067 0.000 0.984 184 D CA 1.234 55.270 54.000 0.058 0.000 0.826 184 D CB -0.151 40.668 40.800 0.032 0.000 0.973 184 D HN 0.454 nan 8.370 nan 0.000 0.460 185 E N -0.471 119.791 120.200 0.103 0.000 2.110 185 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 185 E C 1.907 178.658 176.600 0.253 0.000 0.988 185 E CA 0.571 57.061 56.400 0.151 0.000 0.804 185 E CB -0.201 29.603 29.700 0.173 0.000 0.745 185 E HN 0.342 nan 8.360 nan 0.000 0.458 186 Y N 2.105 122.480 120.300 0.126 0.000 2.200 186 Y HA -0.147 4.403 4.550 -0.000 0.000 0.290 186 Y C 1.912 177.923 175.900 0.184 0.000 1.137 186 Y CA 1.332 59.532 58.100 0.167 0.000 1.163 186 Y CB 0.206 38.674 38.460 0.014 0.000 0.988 186 Y HN -0.119 nan 8.280 nan 0.000 0.518 187 E N 0.189 120.398 120.200 0.016 0.000 2.478 187 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 187 E C 1.796 178.321 176.600 -0.125 0.000 1.046 187 E CA 0.555 56.902 56.400 -0.088 0.000 0.870 187 E CB -0.169 29.539 29.700 0.013 0.000 0.818 187 E HN 0.449 nan 8.360 nan 0.000 0.527 188 R N 0.088 120.488 120.500 -0.167 0.000 2.317 188 R HA 0.017 4.357 4.340 -0.000 0.000 0.208 188 R C 0.192 176.119 176.300 -0.621 0.000 0.914 188 R CA 0.357 56.246 56.100 -0.352 0.000 1.060 188 R CB 0.296 30.363 30.300 -0.389 0.000 1.015 188 R HN 0.049 nan 8.270 nan 0.000 0.498 189 H N -2.225 116.813 119.070 -0.052 0.000 2.946 189 H HA 0.198 4.754 4.556 -0.000 0.000 0.365 189 H C -0.342 174.885 175.328 -0.168 0.000 1.197 189 H CA -0.771 55.203 56.048 -0.125 0.000 1.131 189 H CB 1.738 31.400 29.762 -0.166 0.000 1.849 189 H HN -0.035 nan 8.280 nan 0.000 0.555 190 N N 0.031 118.660 118.700 -0.118 0.000 2.672 190 N HA -0.048 4.692 4.740 -0.000 0.000 0.229 190 N C -0.150 175.199 175.510 -0.270 0.000 1.043 190 N CA 0.272 53.246 53.050 -0.127 0.000 0.932 190 N CB 0.760 39.202 38.487 -0.075 0.000 1.500 190 N HN 0.493 nan 8.380 nan 0.000 0.445 191 S N 0.158 115.601 115.700 -0.428 0.000 2.480 191 S HA 0.429 4.899 4.470 -0.000 0.000 0.286 191 S C -1.177 172.944 174.600 -0.797 0.000 1.180 191 S CA -0.565 57.359 58.200 -0.460 0.000 1.075 191 S CB 0.725 63.766 63.200 -0.265 0.000 0.996 191 S HN 0.179 nan 8.310 nan 0.000 0.487 192 Y N 1.114 121.102 120.300 -0.519 0.000 2.326 192 Y HA 0.494 5.043 4.550 -0.000 0.000 0.331 192 Y C 0.344 176.077 175.900 -0.278 0.000 0.962 192 Y CA -0.594 57.233 58.100 -0.456 0.000 1.167 192 Y CB 2.258 40.226 38.460 -0.821 0.000 1.148 192 Y HN 0.693 nan 8.280 nan 0.000 0.463 193 T N 2.717 117.288 114.554 0.028 0.000 2.848 193 T HA 0.368 4.718 4.350 -0.000 0.000 0.285 193 T C -1.251 173.375 174.700 -0.125 0.000 0.995 193 T CA -0.567 61.510 62.100 -0.037 0.000 0.970 193 T CB 1.165 69.982 68.868 -0.085 0.000 0.976 193 T HN 0.717 nan 8.240 nan 0.000 0.441 194 c N 5.093 123.487 118.600 -0.342 0.000 2.345 194 c HA 0.725 5.294 4.570 -0.000 0.000 0.323 194 c C -0.646 173.192 174.090 -0.421 0.000 1.276 194 c CA -0.482 55.411 56.329 -0.727 0.000 1.543 194 c CB -0.542 41.425 42.510 -0.905 0.000 2.211 194 c HN 1.007 nan 8.230 nan 0.000 0.493 195 E N 4.840 124.809 120.200 -0.386 0.000 2.246 195 E HA 0.650 5.000 4.350 -0.000 0.000 0.266 195 E C -0.936 175.522 176.600 -0.237 0.000 0.880 195 E CA -0.594 55.659 56.400 -0.246 0.000 0.762 195 E CB 1.789 31.391 29.700 -0.164 0.000 1.180 195 E HN 0.778 nan 8.360 nan 0.000 0.416 196 A N 2.817 125.509 122.820 -0.214 0.000 2.331 196 A HA 0.539 4.859 4.320 -0.000 0.000 0.283 196 A C -0.297 177.191 177.584 -0.160 0.000 1.142 196 A CA -0.319 51.579 52.037 -0.232 0.000 0.812 196 A CB 0.668 19.497 19.000 -0.286 0.000 1.074 196 A HN 0.611 nan 8.150 nan 0.000 0.497 197 T N 2.342 116.813 114.554 -0.138 0.000 2.841 197 T HA 0.695 5.045 4.350 -0.000 0.000 0.285 197 T C -0.733 173.996 174.700 0.049 0.000 0.991 197 T CA -0.291 61.786 62.100 -0.037 0.000 0.966 197 T CB 0.638 69.489 68.868 -0.027 0.000 0.962 197 T HN 1.052 nan 8.240 nan 0.000 0.438 198 H N -0.173 118.864 119.070 -0.056 0.000 3.136 198 H HA 0.441 4.997 4.556 -0.000 0.000 0.313 198 H C -1.127 174.191 175.328 -0.016 0.000 1.103 198 H CA -1.207 54.819 56.048 -0.038 0.000 1.437 198 H CB 0.866 30.597 29.762 -0.051 0.000 2.063 198 H HN 0.362 nan 8.280 nan 0.000 0.495 199 K N 3.573 123.929 120.400 -0.072 0.000 2.250 199 K HA 0.210 4.530 4.320 -0.000 0.000 0.277 199 K C -0.579 175.848 176.600 -0.288 0.000 1.091 199 K CA 1.484 57.695 56.287 -0.128 0.000 1.046 199 K CB -0.238 32.220 32.500 -0.070 0.000 0.982 199 K HN 0.773 nan 8.250 nan 0.000 0.429 200 T N 0.344 114.731 114.554 -0.279 0.000 3.680 200 T HA 0.053 4.402 4.350 -0.000 0.000 0.212 200 T C -0.412 174.241 174.700 -0.078 0.000 0.820 200 T CA -0.218 61.727 62.100 -0.258 0.000 1.037 200 T CB -0.123 68.428 68.868 -0.528 0.000 1.004 200 T HN 0.369 nan 8.240 nan 0.000 0.339 201 S N 2.760 118.457 115.700 -0.005 0.000 2.579 201 S HA 0.224 4.694 4.470 -0.000 0.000 0.275 201 S C 1.720 176.331 174.600 0.018 0.000 1.345 201 S CA 0.327 58.554 58.200 0.045 0.000 1.031 201 S CB 1.053 64.310 63.200 0.095 0.000 0.892 201 S HN 0.742 nan 8.310 nan 0.000 0.529 202 T N -0.809 113.753 114.554 0.015 0.000 2.996 202 T HA 0.013 4.363 4.350 -0.000 0.000 0.271 202 T C 0.703 175.407 174.700 0.007 0.000 1.126 202 T CA 0.910 63.014 62.100 0.006 0.000 1.103 202 T CB -0.609 68.263 68.868 0.006 0.000 0.870 202 T HN 0.803 nan 8.240 nan 0.000 0.528 203 S N -0.659 115.050 115.700 0.015 0.000 2.682 203 S HA 0.456 4.926 4.470 -0.000 0.000 0.280 203 S C -3.272 171.338 174.600 0.018 0.000 1.207 203 S CA -1.451 56.756 58.200 0.012 0.000 0.987 203 S CB 0.333 63.534 63.200 0.001 0.000 1.263 203 S HN 0.214 nan 8.310 nan 0.000 0.494 204 P HA 0.464 nan 4.420 nan 0.000 0.272 204 P C -0.985 176.299 177.300 -0.026 0.000 1.240 204 P CA -0.244 62.845 63.100 -0.017 0.000 0.791 204 P CB 0.296 31.973 31.700 -0.039 0.000 0.978 205 I N 0.805 121.345 120.570 -0.050 0.000 2.404 205 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 205 I C -0.005 176.061 176.117 -0.086 0.000 0.992 205 I CA -1.008 60.259 61.300 -0.055 0.000 1.149 205 I CB 1.997 39.961 38.000 -0.060 0.000 1.315 205 I HN 0.023 nan 8.210 nan 0.000 0.446 206 V N 6.488 126.357 119.914 -0.074 0.000 2.680 206 V HA 0.571 4.691 4.120 -0.000 0.000 0.309 206 V C -0.342 175.704 176.094 -0.080 0.000 1.052 206 V CA -0.733 61.513 62.300 -0.091 0.000 0.908 206 V CB 2.358 34.137 31.823 -0.074 0.000 1.001 206 V HN 0.557 nan 8.190 nan 0.000 0.431 207 K N 2.177 122.519 120.400 -0.098 0.000 2.468 207 K HA 0.773 5.093 4.320 -0.000 0.000 0.252 207 K C -1.203 175.371 176.600 -0.043 0.000 0.932 207 K CA -0.411 55.838 56.287 -0.064 0.000 0.794 207 K CB 2.314 34.769 32.500 -0.075 0.000 1.241 207 K HN 0.731 nan 8.250 nan 0.000 0.428 208 S N 1.292 116.996 115.700 0.006 0.000 2.651 208 S HA 0.793 5.263 4.470 -0.000 0.000 0.279 208 S C -1.415 173.261 174.600 0.127 0.000 1.148 208 S CA -0.831 57.376 58.200 0.011 0.000 0.837 208 S CB 1.354 64.527 63.200 -0.046 0.000 1.138 208 S HN 0.502 nan 8.310 nan 0.000 0.478 209 F N -0.571 119.438 119.950 0.098 0.000 2.654 209 F HA 0.661 5.187 4.527 -0.000 0.000 0.308 209 F C -1.428 174.462 175.800 0.150 0.000 1.108 209 F CA -0.921 57.142 58.000 0.105 0.000 0.957 209 F CB 1.063 40.127 39.000 0.108 0.000 1.309 209 F HN 0.359 nan 8.300 nan 0.000 0.446 210 N N 2.563 121.429 118.700 0.276 0.000 2.392 210 N HA 0.270 5.010 4.740 -0.000 0.000 0.283 210 N C 0.565 176.289 175.510 0.357 0.000 1.003 210 N CA -0.654 52.498 53.050 0.170 0.000 0.892 210 N CB 2.544 41.084 38.487 0.088 0.000 1.193 210 N HN 0.898 nan 8.380 nan 0.000 0.487 211 R N 2.819 123.526 120.500 0.344 0.000 2.091 211 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 211 R C 1.717 178.126 176.300 0.182 0.000 1.136 211 R CA 1.787 58.088 56.100 0.335 0.000 0.959 211 R CB -0.056 30.322 30.300 0.129 0.000 0.856 211 R HN 0.645 nan 8.270 nan 0.000 0.437 212 N N 1.013 119.778 118.700 0.108 0.000 2.094 212 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 212 N C -0.396 175.160 175.510 0.076 0.000 1.023 212 N CA 1.258 54.349 53.050 0.068 0.000 0.857 212 N CB -0.401 38.108 38.487 0.038 0.000 1.013 212 N HN 0.409 nan 8.380 nan 0.000 0.426 213 E N 0.128 120.385 120.200 0.095 0.000 2.354 213 E HA 0.270 4.620 4.350 -0.000 0.000 0.269 213 E C -0.396 176.258 176.600 0.090 0.000 1.036 213 E CA -0.501 55.948 56.400 0.082 0.000 0.876 213 E CB 1.242 30.994 29.700 0.085 0.000 1.009 213 E HN 0.267 nan 8.360 nan 0.000 0.416 214 C N 0.000 119.337 119.300 0.062 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.049 59.018 0.051 0.000 1.963 214 C CB 0.000 27.767 27.740 0.045 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568