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 2xso_1_L DATA FIRST_RESID 6 DATA SEQUENCE PHFFKTFEWP SKAAGLELQN EIEQFYYREA QLLDHRAYEA WFALLDKDIH DATA SEQUENCE YFMPLRTNRM IREGELEYSG DQDLAHFDET HETMYGRIRK VTSDVGWAEN DATA SEQUENCE PPSRTRHLVS NVIVKETATP DTFEVNSAFI LYRNRLERQV DIFAGERRDV DATA SEQUENCE LRRADNNLGF SIAKRTILLD ASTLLSNNLS MFF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.419 177.300 0.198 0.000 1.155 6 P CA 0.000 63.188 63.100 0.147 0.000 0.800 6 P CB 0.000 31.761 31.700 0.101 0.000 0.726 7 H N 1.163 120.295 119.070 0.105 0.000 2.562 7 H HA 0.569 5.125 4.556 0.001 0.000 0.314 7 H C -1.298 174.037 175.328 0.012 0.000 1.079 7 H CA -0.478 55.570 56.048 0.001 0.000 1.349 7 H CB 0.304 29.992 29.762 -0.123 0.000 1.432 7 H HN 0.024 nan 8.280 nan 0.000 0.479 8 F N 5.801 125.258 119.950 -0.820 0.000 2.508 8 F HA 0.452 4.979 4.527 0.001 0.000 0.325 8 F C -1.767 173.501 175.800 -0.888 0.000 1.090 8 F CA -1.208 56.501 58.000 -0.485 0.000 0.945 8 F CB 0.736 39.669 39.000 -0.112 0.000 1.156 8 F HN 0.439 nan 8.300 nan 0.000 0.463 9 F N 4.852 124.060 119.950 -1.236 0.000 2.426 9 F HA 0.529 5.056 4.527 0.001 0.000 0.348 9 F C -0.052 175.247 175.800 -0.835 0.000 1.124 9 F CA -0.689 56.772 58.000 -0.899 0.000 1.008 9 F CB 1.515 39.998 39.000 -0.862 0.000 1.139 9 F HN 0.350 nan 8.300 nan 0.000 0.452 10 K N 0.441 120.668 120.400 -0.287 0.000 2.240 10 K HA 0.481 4.802 4.320 0.001 0.000 0.237 10 K C -0.140 176.463 176.600 0.005 0.000 1.027 10 K CA -0.795 55.425 56.287 -0.113 0.000 0.937 10 K CB 0.630 33.132 32.500 0.003 0.000 1.171 10 K HN 0.477 nan 8.250 nan 0.000 0.479 11 T N 1.705 116.286 114.554 0.044 0.000 2.867 11 T HA -0.115 4.235 4.350 0.001 0.000 0.290 11 T C -0.155 174.605 174.700 0.100 0.000 1.025 11 T CA 0.397 62.558 62.100 0.102 0.000 1.146 11 T CB -0.308 68.605 68.868 0.074 0.000 1.024 11 T HN 0.288 nan 8.240 nan 0.000 0.519 12 F N 3.252 123.252 119.950 0.084 0.000 2.602 12 F HA 0.048 4.576 4.527 0.001 0.000 0.385 12 F C 1.009 176.802 175.800 -0.012 0.000 1.063 12 F CA -0.364 57.690 58.000 0.089 0.000 1.233 12 F CB 0.252 39.355 39.000 0.172 0.000 1.067 12 F HN 0.567 nan 8.300 nan 0.000 0.564 13 E N 7.786 127.540 120.200 -0.743 0.000 1.852 13 E HA -0.008 4.343 4.350 0.001 0.000 0.276 13 E C -0.867 175.296 176.600 -0.728 0.000 1.163 13 E CA -0.380 55.585 56.400 -0.724 0.000 1.117 13 E CB -0.157 29.230 29.700 -0.521 0.000 1.124 13 E HN 0.559 nan 8.360 nan 0.000 0.458 14 W N 3.166 124.342 121.300 -0.208 0.000 2.209 14 W HA 0.188 4.848 4.660 0.001 0.000 0.344 14 W C -2.236 174.279 176.519 -0.006 0.000 1.285 14 W CA -2.177 55.192 57.345 0.041 0.000 1.267 14 W CB -0.479 29.106 29.460 0.209 0.000 1.167 14 W HN 0.149 nan 8.180 nan 0.000 0.574 15 P HA 0.122 nan 4.420 nan 0.000 0.279 15 P C 0.409 177.884 177.300 0.292 0.000 1.239 15 P CA -0.220 62.995 63.100 0.191 0.000 0.789 15 P CB 1.665 33.462 31.700 0.162 0.000 0.933 16 S N 1.706 117.527 115.700 0.202 0.000 2.359 16 S HA -0.188 4.282 4.470 0.001 0.000 0.222 16 S C 0.996 175.689 174.600 0.155 0.000 1.038 16 S CA 1.283 59.602 58.200 0.198 0.000 1.051 16 S CB -0.531 62.740 63.200 0.119 0.000 0.944 16 S HN 0.550 nan 8.310 nan 0.000 0.433 17 K N 2.390 122.860 120.400 0.117 0.000 2.315 17 K HA 0.399 4.720 4.320 0.001 0.000 0.291 17 K C -0.165 176.496 176.600 0.102 0.000 1.074 17 K CA -0.364 55.979 56.287 0.092 0.000 0.936 17 K CB 0.188 32.732 32.500 0.074 0.000 1.049 17 K HN 0.294 nan 8.250 nan 0.000 0.471 18 A N 3.468 126.339 122.820 0.086 0.000 2.425 18 A HA 0.379 4.700 4.320 0.001 0.000 0.242 18 A C 0.053 177.676 177.584 0.065 0.000 1.077 18 A CA -0.082 52.002 52.037 0.078 0.000 0.781 18 A CB 0.340 19.366 19.000 0.044 0.000 1.020 18 A HN 0.890 nan 8.150 nan 0.000 0.494 19 A N 1.382 124.238 122.820 0.061 0.000 2.483 19 A HA 0.500 4.820 4.320 0.001 0.000 0.238 19 A C 1.097 178.691 177.584 0.017 0.000 1.070 19 A CA 0.237 52.296 52.037 0.037 0.000 0.770 19 A CB -0.498 18.503 19.000 0.003 0.000 1.008 19 A HN 1.976 nan 8.150 nan 0.000 0.497 20 G N 0.118 108.928 108.800 0.016 0.000 2.562 20 G HA2 0.255 4.216 3.960 0.001 0.000 0.233 20 G HA3 0.255 4.216 3.960 0.001 0.000 0.233 20 G C 0.835 175.733 174.900 -0.004 0.000 1.266 20 G CA -0.248 44.859 45.100 0.011 0.000 0.852 20 G HN 0.780 nan 8.290 nan 0.000 0.581 21 L N 0.632 121.856 121.223 0.001 0.000 2.265 21 L HA -0.094 4.246 4.340 0.001 0.000 0.215 21 L C 2.610 179.475 176.870 -0.008 0.000 1.117 21 L CA 1.213 56.051 54.840 -0.003 0.000 0.782 21 L CB -0.363 41.699 42.059 0.005 0.000 0.914 21 L HN 0.571 nan 8.230 nan 0.000 0.441 22 E N 0.223 120.420 120.200 -0.006 0.000 2.033 22 E HA -0.182 4.169 4.350 0.001 0.000 0.189 22 E C 1.962 178.547 176.600 -0.023 0.000 0.979 22 E CA 0.659 57.056 56.400 -0.004 0.000 0.802 22 E CB -0.393 29.311 29.700 0.007 0.000 0.763 22 E HN 0.130 nan 8.360 nan 0.000 0.449 23 L N 1.227 122.422 121.223 -0.047 0.000 2.013 23 L HA -0.272 4.068 4.340 0.001 0.000 0.212 23 L C 2.357 179.128 176.870 -0.165 0.000 1.073 23 L CA 1.957 56.722 54.840 -0.124 0.000 0.753 23 L CB -0.710 41.247 42.059 -0.170 0.000 0.890 23 L HN 0.103 nan 8.230 nan 0.000 0.432 24 Q N -0.097 119.635 119.800 -0.113 0.000 2.045 24 Q HA -0.274 4.066 4.340 0.001 0.000 0.206 24 Q C 2.226 178.163 176.000 -0.104 0.000 0.991 24 Q CA 2.435 58.176 55.803 -0.103 0.000 0.851 24 Q CB -0.635 28.072 28.738 -0.052 0.000 0.911 24 Q HN 0.682 nan 8.270 nan 0.000 0.418 25 N N -0.441 118.221 118.700 -0.064 0.000 2.069 25 N HA -0.213 4.527 4.740 0.001 0.000 0.191 25 N C 1.538 177.008 175.510 -0.067 0.000 1.031 25 N CA 1.589 54.610 53.050 -0.048 0.000 0.852 25 N CB -0.033 38.450 38.487 -0.006 0.000 1.018 25 N HN 0.404 nan 8.380 nan 0.000 0.423 26 E N 0.441 120.616 120.200 -0.042 0.000 2.058 26 E HA -0.162 4.189 4.350 0.001 0.000 0.194 26 E C 2.160 178.705 176.600 -0.092 0.000 0.997 26 E CA 1.227 57.646 56.400 0.031 0.000 0.801 26 E CB -0.039 29.750 29.700 0.149 0.000 0.746 26 E HN 0.445 nan 8.360 nan 0.000 0.450 27 I N 0.913 121.287 120.570 -0.326 0.000 2.315 27 I HA -0.227 3.943 4.170 0.001 0.000 0.248 27 I C 2.217 178.104 176.117 -0.384 0.000 1.117 27 I CA 0.997 61.954 61.300 -0.572 0.000 1.404 27 I CB -0.193 37.430 38.000 -0.627 0.000 1.071 27 I HN 0.122 nan 8.210 nan 0.000 0.419 28 E N 0.461 120.479 120.200 -0.303 0.000 2.023 28 E HA -0.261 4.090 4.350 0.001 0.000 0.196 28 E C 2.214 178.322 176.600 -0.820 0.000 1.003 28 E CA 1.103 57.209 56.400 -0.490 0.000 0.809 28 E CB -0.103 29.340 29.700 -0.430 0.000 0.755 28 E HN 0.411 nan 8.360 nan 0.000 0.449 29 Q N -0.030 119.495 119.800 -0.458 0.000 2.181 29 Q HA -0.191 4.150 4.340 0.001 0.000 0.205 29 Q C 2.030 177.980 176.000 -0.083 0.000 0.980 29 Q CA 1.083 56.772 55.803 -0.189 0.000 0.862 29 Q CB -0.438 28.306 28.738 0.011 0.000 0.905 29 Q HN 0.316 nan 8.270 nan 0.000 0.429 30 F N 0.260 120.069 119.950 -0.235 0.000 2.102 30 F HA -0.258 4.269 4.527 0.001 0.000 0.298 30 F C 1.756 177.471 175.800 -0.143 0.000 1.105 30 F CA 1.282 59.161 58.000 -0.202 0.000 1.239 30 F CB -0.322 38.425 39.000 -0.421 0.000 0.991 30 F HN -0.022 nan 8.300 nan 0.000 0.474 31 Y N -0.881 119.280 120.300 -0.231 0.000 2.314 31 Y HA -0.169 4.382 4.550 0.001 0.000 0.293 31 Y C 2.312 178.178 175.900 -0.057 0.000 1.129 31 Y CA 1.065 59.037 58.100 -0.212 0.000 1.201 31 Y CB -1.304 37.121 38.460 -0.058 0.000 0.999 31 Y HN 0.099 nan 8.280 nan 0.000 0.541 32 Y N -0.145 120.198 120.300 0.072 0.000 2.224 32 Y HA -0.172 4.378 4.550 0.001 0.000 0.289 32 Y C 2.379 178.267 175.900 -0.021 0.000 1.146 32 Y CA 0.698 58.817 58.100 0.032 0.000 1.182 32 Y CB -0.948 37.536 38.460 0.041 0.000 0.983 32 Y HN 0.062 nan 8.280 nan 0.000 0.524 33 R N -0.080 120.469 120.500 0.082 0.000 2.073 33 R HA -0.121 4.219 4.340 0.001 0.000 0.229 33 R C 2.250 178.509 176.300 -0.068 0.000 1.120 33 R CA 1.166 57.264 56.100 -0.004 0.000 0.967 33 R CB -0.308 29.970 30.300 -0.038 0.000 0.862 33 R HN 0.347 nan 8.270 nan 0.000 0.436 34 E N 0.750 120.832 120.200 -0.196 0.000 2.085 34 E HA -0.210 4.140 4.350 0.001 0.000 0.194 34 E C 1.875 178.419 176.600 -0.093 0.000 0.994 34 E CA 1.376 57.692 56.400 -0.140 0.000 0.801 34 E CB -0.013 29.546 29.700 -0.235 0.000 0.743 34 E HN 0.361 nan 8.360 nan 0.000 0.453 35 A N 0.844 123.609 122.820 -0.090 0.000 1.969 35 A HA -0.182 4.138 4.320 0.001 0.000 0.218 35 A C 2.104 179.628 177.584 -0.101 0.000 1.169 35 A CA 1.063 53.002 52.037 -0.164 0.000 0.635 35 A CB -0.328 18.672 19.000 0.000 0.000 0.810 35 A HN 0.226 nan 8.150 nan 0.000 0.445 36 Q N -0.203 119.597 119.800 -0.000 0.000 2.046 36 Q HA -0.106 4.234 4.340 0.001 0.000 0.200 36 Q C 2.221 178.271 176.000 0.082 0.000 0.975 36 Q CA 1.302 57.161 55.803 0.093 0.000 0.836 36 Q CB -0.435 28.354 28.738 0.085 0.000 0.896 36 Q HN 0.739 nan 8.270 nan 0.000 0.428 37 L N 0.285 121.508 121.223 0.000 0.000 1.971 37 L HA -0.252 4.088 4.340 0.001 0.000 0.215 37 L C 2.551 179.324 176.870 -0.161 0.000 1.072 37 L CA 1.230 56.053 54.840 -0.028 0.000 0.758 37 L CB -0.771 41.318 42.059 0.050 0.000 0.889 37 L HN 0.208 nan 8.230 nan 0.000 0.433 38 L N -0.498 120.549 121.223 -0.294 0.000 2.042 38 L HA -0.244 4.097 4.340 0.001 0.000 0.210 38 L C 2.178 178.876 176.870 -0.287 0.000 1.076 38 L CA 1.194 55.768 54.840 -0.442 0.000 0.749 38 L CB -0.665 40.953 42.059 -0.736 0.000 0.893 38 L HN 0.304 nan 8.230 nan 0.000 0.432 39 D N -1.491 118.789 120.400 -0.199 0.000 2.269 39 D HA -0.114 4.526 4.640 0.001 0.000 0.208 39 D C 1.700 177.779 176.300 -0.369 0.000 0.963 39 D CA 1.054 54.942 54.000 -0.187 0.000 0.864 39 D CB -0.027 40.690 40.800 -0.138 0.000 0.936 39 D HN 0.414 nan 8.370 nan 0.000 0.505 40 H N -0.058 118.928 119.070 -0.140 0.000 2.542 40 H HA 0.278 4.834 4.556 0.001 0.000 0.283 40 H C 0.178 175.373 175.328 -0.222 0.000 1.059 40 H CA -0.028 55.940 56.048 -0.134 0.000 1.162 40 H CB 0.566 30.271 29.762 -0.095 0.000 1.539 40 H HN 0.037 nan 8.280 nan 0.000 0.543 41 R N -0.052 120.244 120.500 -0.339 0.000 3.531 41 R HA -0.148 4.193 4.340 0.001 0.000 0.280 41 R C 0.147 176.072 176.300 -0.625 0.000 1.130 41 R CA 0.488 56.140 56.100 -0.747 0.000 0.757 41 R CB -1.974 28.102 30.300 -0.373 0.000 1.218 41 R HN 0.254 nan 8.270 nan 0.000 0.454 42 A N 0.450 123.042 122.820 -0.379 0.000 3.037 42 A HA 0.265 4.586 4.320 0.001 0.000 0.272 42 A C 0.756 178.292 177.584 -0.081 0.000 1.723 42 A CA -0.318 51.626 52.037 -0.156 0.000 1.413 42 A CB -0.425 18.548 19.000 -0.044 0.000 1.112 42 A HN 0.467 nan 8.150 nan 0.000 0.606 43 Y N 0.117 120.453 120.300 0.061 0.000 2.263 43 Y HA -0.160 4.390 4.550 0.001 0.000 0.292 43 Y C 2.360 178.345 175.900 0.142 0.000 1.130 43 Y CA 1.555 59.693 58.100 0.063 0.000 1.179 43 Y CB 0.195 38.653 38.460 -0.003 0.000 0.998 43 Y HN 0.597 nan 8.280 nan 0.000 0.532 44 E N 0.104 120.462 120.200 0.265 0.000 2.076 44 E HA -0.105 4.246 4.350 0.001 0.000 0.190 44 E C 2.297 179.037 176.600 0.232 0.000 0.979 44 E CA 0.991 57.537 56.400 0.243 0.000 0.807 44 E CB -0.290 29.513 29.700 0.172 0.000 0.761 44 E HN 0.365 nan 8.360 nan 0.000 0.454 45 A N 0.132 123.055 122.820 0.171 0.000 1.892 45 A HA -0.227 4.093 4.320 0.001 0.000 0.218 45 A C 2.083 179.758 177.584 0.152 0.000 1.188 45 A CA 1.743 53.858 52.037 0.130 0.000 0.631 45 A CB -1.251 17.804 19.000 0.092 0.000 0.822 45 A HN 0.577 nan 8.150 nan 0.000 0.447 46 W N -0.476 120.838 121.300 0.024 0.000 2.355 46 W HA -0.176 4.484 4.660 0.001 0.000 0.309 46 W C 1.844 178.383 176.519 0.033 0.000 1.206 46 W CA 1.807 59.151 57.345 -0.000 0.000 1.284 46 W CB -0.555 28.872 29.460 -0.054 0.000 1.145 46 W HN 0.357 nan 8.180 nan 0.000 0.502 47 F N 1.565 121.478 119.950 -0.062 0.000 2.161 47 F HA -0.177 4.350 4.527 0.001 0.000 0.300 47 F C 2.204 177.871 175.800 -0.222 0.000 1.089 47 F CA 2.321 60.163 58.000 -0.265 0.000 1.282 47 F CB -0.908 38.065 39.000 -0.045 0.000 1.010 47 F HN -0.071 nan 8.300 nan 0.000 0.485 48 A N 0.224 122.976 122.820 -0.114 0.000 2.131 48 A HA -0.110 4.210 4.320 0.001 0.000 0.220 48 A C 2.139 179.590 177.584 -0.221 0.000 1.158 48 A CA 1.573 53.527 52.037 -0.139 0.000 0.665 48 A CB -1.104 17.898 19.000 0.005 0.000 0.795 48 A HN 0.534 nan 8.150 nan 0.000 0.460 49 L N -0.772 120.267 121.223 -0.307 0.000 2.341 49 L HA 0.116 4.456 4.340 0.001 0.000 0.214 49 L C 0.301 177.007 176.870 -0.273 0.000 1.115 49 L CA -0.098 54.608 54.840 -0.224 0.000 0.820 49 L CB -0.426 41.526 42.059 -0.178 0.000 0.944 49 L HN 0.251 nan 8.230 nan 0.000 0.452 50 L N 0.618 121.561 121.223 -0.466 0.000 2.331 50 L HA 0.177 4.517 4.340 0.001 0.000 0.278 50 L C -0.183 176.550 176.870 -0.228 0.000 1.106 50 L CA -0.376 54.252 54.840 -0.352 0.000 0.824 50 L CB 0.409 42.179 42.059 -0.482 0.000 1.142 50 L HN 0.008 nan 8.230 nan 0.000 0.443 51 D N 2.379 122.693 120.400 -0.143 0.000 2.354 51 D HA 0.091 4.732 4.640 0.001 0.000 0.247 51 D C 0.880 177.006 176.300 -0.291 0.000 1.138 51 D CA -0.392 53.490 54.000 -0.195 0.000 0.958 51 D CB 1.311 42.040 40.800 -0.119 0.000 1.144 51 D HN 0.380 nan 8.370 nan 0.000 0.458 52 K N 0.492 120.605 120.400 -0.479 0.000 2.280 52 K HA -0.104 4.217 4.320 0.001 0.000 0.202 52 K C 0.754 177.243 176.600 -0.184 0.000 1.047 52 K CA 0.877 56.804 56.287 -0.600 0.000 0.942 52 K CB 0.114 32.347 32.500 -0.444 0.000 0.739 52 K HN 0.489 nan 8.250 nan 0.000 0.457 53 D N 0.411 120.753 120.400 -0.097 0.000 2.368 53 D HA -0.017 4.624 4.640 0.001 0.000 0.218 53 D C 0.546 176.885 176.300 0.064 0.000 1.112 53 D CA -0.448 53.548 54.000 -0.008 0.000 0.834 53 D CB -0.483 40.303 40.800 -0.022 0.000 0.953 53 D HN -0.001 nan 8.370 nan 0.000 0.505 54 I N 1.715 122.343 120.570 0.095 0.000 2.826 54 I HA -0.066 4.104 4.170 0.001 0.000 0.295 54 I C -0.191 176.096 176.117 0.283 0.000 1.213 54 I CA 0.411 61.816 61.300 0.175 0.000 1.436 54 I CB 0.215 38.321 38.000 0.177 0.000 1.348 54 I HN 0.074 nan 8.210 nan 0.000 0.570 55 H N 7.400 126.574 119.070 0.173 0.000 2.511 55 H HA 0.249 4.805 4.556 0.001 0.000 0.328 55 H C -1.822 173.689 175.328 0.306 0.000 1.044 55 H CA -0.909 55.265 56.048 0.210 0.000 1.212 55 H CB 0.927 30.766 29.762 0.128 0.000 1.428 55 H HN 0.694 nan 8.280 nan 0.000 0.483 56 Y N 6.910 127.244 120.300 0.056 0.000 2.388 56 Y HA 0.260 4.810 4.550 0.001 0.000 0.328 56 Y C -1.920 174.038 175.900 0.097 0.000 0.963 56 Y CA -0.911 57.242 58.100 0.088 0.000 1.240 56 Y CB 0.466 39.040 38.460 0.189 0.000 1.118 56 Y HN 0.516 nan 8.280 nan 0.000 0.484 57 F N 7.657 127.418 119.950 -0.315 0.000 2.518 57 F HA 0.590 5.117 4.527 0.001 0.000 0.323 57 F C -1.429 174.292 175.800 -0.131 0.000 1.129 57 F CA -1.404 56.482 58.000 -0.191 0.000 0.920 57 F CB 1.610 40.424 39.000 -0.309 0.000 1.160 57 F HN 0.470 nan 8.300 nan 0.000 0.440 58 M N 9.861 129.205 119.600 -0.427 0.000 2.007 58 M HA 0.388 4.868 4.480 0.001 0.000 0.285 58 M C -2.772 173.201 176.300 -0.546 0.000 0.893 58 M CA -2.017 53.035 55.300 -0.413 0.000 0.925 58 M CB 1.473 34.066 32.600 -0.012 0.000 1.568 58 M HN 0.261 nan 8.290 nan 0.000 0.414 59 P HA 0.163 nan 4.420 nan 0.000 0.272 59 P C -0.850 176.326 177.300 -0.207 0.000 1.230 59 P CA -0.179 62.640 63.100 -0.467 0.000 0.788 59 P CB 0.661 32.252 31.700 -0.181 0.000 0.949 60 L N 1.887 122.967 121.223 -0.237 0.000 2.464 60 L HA 0.331 4.672 4.340 0.001 0.000 0.264 60 L C 1.272 178.109 176.870 -0.056 0.000 1.199 60 L CA -0.075 54.618 54.840 -0.244 0.000 0.818 60 L CB -0.099 41.812 42.059 -0.246 0.000 1.102 60 L HN 0.284 nan 8.230 nan 0.000 0.473 61 R N 0.258 120.723 120.500 -0.059 0.000 2.561 61 R HA 0.471 4.812 4.340 0.001 0.000 0.297 61 R C -0.738 175.502 176.300 -0.100 0.000 0.969 61 R CA -0.569 55.430 56.100 -0.169 0.000 0.879 61 R CB 2.235 32.395 30.300 -0.233 0.000 1.178 61 R HN 0.772 nan 8.270 nan 0.000 0.445 62 T N -0.850 113.640 114.554 -0.106 0.000 2.940 62 T HA 0.376 4.726 4.350 0.001 0.000 0.288 62 T C -0.091 174.576 174.700 -0.054 0.000 1.033 62 T CA -1.086 60.983 62.100 -0.053 0.000 1.033 62 T CB 1.333 70.187 68.868 -0.023 0.000 1.079 62 T HN 0.324 nan 8.240 nan 0.000 0.496 63 N N 2.861 121.543 118.700 -0.031 0.000 2.401 63 N HA 0.274 5.014 4.740 0.001 0.000 0.255 63 N C -0.358 175.144 175.510 -0.014 0.000 1.110 63 N CA -0.389 52.648 53.050 -0.023 0.000 0.949 63 N CB 0.586 39.064 38.487 -0.016 0.000 1.110 63 N HN 0.421 nan 8.380 nan 0.000 0.490 64 R N 1.537 122.031 120.500 -0.010 0.000 2.750 64 R HA 0.447 4.787 4.340 0.001 0.000 0.281 64 R C 0.313 176.611 176.300 -0.002 0.000 0.972 64 R CA -0.847 55.250 56.100 -0.005 0.000 0.912 64 R CB 1.414 31.713 30.300 -0.002 0.000 1.187 64 R HN 0.375 nan 8.270 nan 0.000 0.464 65 M N 2.414 122.011 119.600 -0.005 0.000 2.248 65 M HA 0.079 4.559 4.480 0.001 0.000 0.337 65 M C 1.936 178.232 176.300 -0.008 0.000 1.121 65 M CA 0.205 55.502 55.300 -0.005 0.000 1.155 65 M CB 0.005 32.601 32.600 -0.007 0.000 1.514 65 M HN 0.601 nan 8.290 nan 0.000 0.452 66 I N 1.706 122.274 120.570 -0.003 0.000 2.181 66 I HA -0.403 3.768 4.170 0.001 0.000 0.247 66 I C 2.408 178.511 176.117 -0.023 0.000 1.081 66 I CA 1.539 62.837 61.300 -0.003 0.000 1.340 66 I CB -0.342 37.661 38.000 0.004 0.000 1.036 66 I HN 0.656 nan 8.210 nan 0.000 0.417 67 R N 0.813 121.299 120.500 -0.024 0.000 2.073 67 R HA -0.125 4.215 4.340 0.001 0.000 0.234 67 R C 1.193 177.463 176.300 -0.050 0.000 1.134 67 R CA 1.223 57.303 56.100 -0.033 0.000 0.952 67 R CB -0.623 29.664 30.300 -0.023 0.000 0.850 67 R HN 0.513 nan 8.270 nan 0.000 0.433 68 E N 0.346 120.520 120.200 -0.043 0.000 2.304 68 E HA 0.080 4.430 4.350 0.001 0.000 0.212 68 E C 1.260 177.819 176.600 -0.068 0.000 1.185 68 E CA -0.231 56.139 56.400 -0.050 0.000 1.326 68 E CB 0.355 30.039 29.700 -0.027 0.000 1.283 68 E HN 0.389 nan 8.360 nan 0.000 0.440 69 G N 2.070 110.807 108.800 -0.105 0.000 2.422 69 G HA2 -0.264 3.696 3.960 0.001 0.000 0.218 69 G HA3 -0.264 3.696 3.960 0.001 0.000 0.218 69 G C 1.436 176.156 174.900 -0.300 0.000 1.140 69 G CA 0.264 45.289 45.100 -0.125 0.000 0.775 69 G HN 0.334 nan 8.290 nan 0.000 0.545 70 E N 0.900 120.822 120.200 -0.465 0.000 2.463 70 E HA -0.080 4.270 4.350 0.001 0.000 0.201 70 E C 1.573 178.093 176.600 -0.133 0.000 1.045 70 E CA 0.472 56.491 56.400 -0.635 0.000 0.872 70 E CB -0.368 29.079 29.700 -0.422 0.000 0.797 70 E HN 0.480 nan 8.360 nan 0.000 0.538 71 L N 0.810 122.018 121.223 -0.025 0.000 2.872 71 L HA 0.228 4.568 4.340 0.001 0.000 0.245 71 L C 2.135 179.077 176.870 0.119 0.000 1.211 71 L CA -0.130 54.752 54.840 0.071 0.000 1.013 71 L CB 0.042 42.117 42.059 0.026 0.000 1.326 71 L HN 0.050 nan 8.230 nan 0.000 0.525 72 E N 0.550 120.867 120.200 0.196 0.000 2.107 72 E HA -0.106 4.245 4.350 0.001 0.000 0.191 72 E C -0.123 176.435 176.600 -0.069 0.000 0.982 72 E CA 0.924 57.360 56.400 0.059 0.000 0.809 72 E CB 0.296 30.041 29.700 0.076 0.000 0.756 72 E HN 0.359 nan 8.360 nan 0.000 0.459 73 Y N 0.559 120.997 120.300 0.229 0.000 2.419 73 Y HA 0.174 4.724 4.550 0.001 0.000 0.328 73 Y C 0.592 176.607 175.900 0.193 0.000 1.162 73 Y CA -0.956 57.266 58.100 0.202 0.000 1.174 73 Y CB 1.547 40.203 38.460 0.327 0.000 1.228 73 Y HN -0.079 nan 8.280 nan 0.000 0.473 74 S N 0.480 116.377 115.700 0.329 0.000 2.584 74 S HA 0.551 5.021 4.470 0.001 0.000 0.270 74 S C 0.375 175.212 174.600 0.394 0.000 1.346 74 S CA -0.369 57.996 58.200 0.274 0.000 1.018 74 S CB 0.881 64.189 63.200 0.180 0.000 0.899 74 S HN 0.913 nan 8.310 nan 0.000 0.542 75 G N -0.035 108.953 108.800 0.313 0.000 2.568 75 G HA2 0.363 4.323 3.960 0.001 0.000 0.293 75 G HA3 0.363 4.323 3.960 0.001 0.000 0.293 75 G C -0.054 175.016 174.900 0.282 0.000 1.347 75 G CA -0.643 44.636 45.100 0.299 0.000 1.039 75 G HN 0.709 nan 8.290 nan 0.000 0.523 76 D N -0.485 119.998 120.400 0.139 0.000 2.312 76 D HA -0.037 4.603 4.640 0.001 0.000 0.211 76 D C 1.879 178.216 176.300 0.061 0.000 0.964 76 D CA 0.697 54.711 54.000 0.025 0.000 0.877 76 D CB 0.415 41.174 40.800 -0.070 0.000 0.924 76 D HN 0.257 nan 8.370 nan 0.000 0.515 77 Q N 0.552 120.402 119.800 0.083 0.000 2.319 77 Q HA 0.084 4.425 4.340 0.001 0.000 0.202 77 Q C -0.183 175.873 176.000 0.092 0.000 0.896 77 Q CA 0.281 56.127 55.803 0.072 0.000 0.942 77 Q CB 0.832 29.602 28.738 0.053 0.000 1.083 77 Q HN 0.309 nan 8.270 nan 0.000 0.510 78 D N 0.286 120.764 120.400 0.130 0.000 2.326 78 D HA 0.335 4.976 4.640 0.001 0.000 0.248 78 D C 0.518 176.902 176.300 0.139 0.000 1.001 78 D CA -0.692 53.382 54.000 0.123 0.000 0.961 78 D CB 1.507 42.385 40.800 0.131 0.000 1.183 78 D HN -0.077 nan 8.370 nan 0.000 0.502 79 L N 0.392 121.670 121.223 0.091 0.000 2.499 79 L HA 0.325 4.666 4.340 0.001 0.000 0.281 79 L C 0.624 177.527 176.870 0.055 0.000 1.234 79 L CA 0.250 55.131 54.840 0.068 0.000 0.839 79 L CB 0.130 42.201 42.059 0.020 0.000 1.104 79 L HN 0.447 nan 8.230 nan 0.000 0.500 80 A N 0.374 123.213 122.820 0.031 0.000 2.530 80 A HA 0.486 4.806 4.320 0.001 0.000 0.288 80 A C 0.255 177.745 177.584 -0.157 0.000 1.172 80 A CA -0.607 51.397 52.037 -0.055 0.000 0.733 80 A CB 0.938 20.037 19.000 0.165 0.000 1.320 80 A HN 0.774 nan 8.150 nan 0.000 0.419 81 H N -0.696 118.323 119.070 -0.085 0.000 2.372 81 H HA 0.211 4.767 4.556 0.001 0.000 0.301 81 H C -0.565 174.522 175.328 -0.402 0.000 1.065 81 H CA 1.416 57.336 56.048 -0.214 0.000 1.364 81 H CB 0.025 29.677 29.762 -0.183 0.000 1.406 81 H HN 0.470 nan 8.280 nan 0.000 0.521 82 F N 0.055 120.087 119.950 0.136 0.000 2.565 82 F HA 0.327 4.855 4.527 0.001 0.000 0.313 82 F C -0.422 175.548 175.800 0.283 0.000 1.091 82 F CA -0.966 57.165 58.000 0.218 0.000 0.915 82 F CB 2.406 41.604 39.000 0.331 0.000 1.208 82 F HN -0.201 nan 8.300 nan 0.000 0.453 83 D N 2.319 123.045 120.400 0.543 0.000 2.445 83 D HA 0.165 4.805 4.640 0.001 0.000 0.236 83 D C -1.286 175.304 176.300 0.484 0.000 1.315 83 D CA -0.194 54.149 54.000 0.572 0.000 0.924 83 D CB 0.659 41.791 40.800 0.553 0.000 1.447 83 D HN 0.413 nan 8.370 nan 0.000 0.532 84 E N 0.889 121.400 120.200 0.519 0.000 2.256 84 E HA 0.484 4.835 4.350 0.001 0.000 0.267 84 E C 0.308 177.163 176.600 0.425 0.000 0.892 84 E CA -0.660 56.004 56.400 0.439 0.000 0.775 84 E CB 1.910 31.869 29.700 0.431 0.000 1.207 84 E HN 0.438 nan 8.360 nan 0.000 0.420 85 T N -2.555 112.193 114.554 0.323 0.000 2.937 85 T HA 0.202 4.552 4.350 0.001 0.000 0.283 85 T C 1.134 176.012 174.700 0.297 0.000 1.012 85 T CA -0.579 61.694 62.100 0.288 0.000 0.997 85 T CB 1.221 70.220 68.868 0.220 0.000 1.136 85 T HN 0.537 nan 8.240 nan 0.000 0.551 86 H N -0.094 119.088 119.070 0.186 0.000 2.387 86 H HA -0.122 4.434 4.556 0.001 0.000 0.299 86 H C 1.902 177.425 175.328 0.326 0.000 1.099 86 H CA 2.304 58.480 56.048 0.213 0.000 1.315 86 H CB 0.214 30.039 29.762 0.105 0.000 1.380 86 H HN 0.884 nan 8.280 nan 0.000 0.513 87 E N -0.028 120.344 120.200 0.286 0.000 2.047 87 E HA -0.128 4.223 4.350 0.001 0.000 0.191 87 E C 2.173 178.893 176.600 0.200 0.000 0.987 87 E CA 1.811 58.347 56.400 0.226 0.000 0.799 87 E CB 0.063 29.873 29.700 0.184 0.000 0.752 87 E HN 0.596 nan 8.360 nan 0.000 0.449 88 T N -1.042 113.627 114.554 0.191 0.000 2.951 88 T HA -0.072 4.279 4.350 0.001 0.000 0.268 88 T C 1.942 176.739 174.700 0.161 0.000 1.073 88 T CA 0.626 62.825 62.100 0.165 0.000 1.134 88 T CB -0.031 68.946 68.868 0.182 0.000 0.884 88 T HN 0.009 nan 8.240 nan 0.000 0.479 89 M N 0.398 120.119 119.600 0.202 0.000 2.175 89 M HA 0.066 4.547 4.480 0.001 0.000 0.264 89 M C 2.167 178.496 176.300 0.049 0.000 1.063 89 M CA 1.262 56.685 55.300 0.205 0.000 1.119 89 M CB -1.219 31.542 32.600 0.268 0.000 1.377 89 M HN 0.419 nan 8.290 nan 0.000 0.415 90 Y N 0.938 121.112 120.300 -0.209 0.000 2.274 90 Y HA -0.076 4.474 4.550 0.001 0.000 0.290 90 Y C 2.208 177.914 175.900 -0.323 0.000 1.145 90 Y CA 1.654 59.369 58.100 -0.642 0.000 1.203 90 Y CB -0.738 37.367 38.460 -0.592 0.000 0.984 90 Y HN 0.221 nan 8.280 nan 0.000 0.533 91 G N 0.106 108.771 108.800 -0.225 0.000 2.421 91 G HA2 -0.243 3.718 3.960 0.001 0.000 0.216 91 G HA3 -0.243 3.718 3.960 0.001 0.000 0.216 91 G C 1.732 176.503 174.900 -0.215 0.000 1.171 91 G CA 0.774 45.736 45.100 -0.229 0.000 0.775 91 G HN 0.381 nan 8.290 nan 0.000 0.543 92 R N -0.136 120.315 120.500 -0.081 0.000 2.152 92 R HA 0.037 4.378 4.340 0.001 0.000 0.232 92 R C 2.344 178.629 176.300 -0.025 0.000 1.117 92 R CA 0.784 56.894 56.100 0.017 0.000 0.981 92 R CB -0.224 30.204 30.300 0.214 0.000 0.870 92 R HN 0.313 nan 8.270 nan 0.000 0.451 93 I N 0.241 120.687 120.570 -0.207 0.000 2.500 93 I HA -0.138 4.032 4.170 0.001 0.000 0.252 93 I C 2.314 178.205 176.117 -0.378 0.000 1.142 93 I CA 1.010 62.118 61.300 -0.320 0.000 1.451 93 I CB -0.600 37.147 38.000 -0.421 0.000 1.093 93 I HN 0.115 nan 8.210 nan 0.000 0.430 94 R N 1.629 121.825 120.500 -0.506 0.000 2.073 94 R HA -0.211 4.130 4.340 0.001 0.000 0.234 94 R C 2.370 178.506 176.300 -0.273 0.000 1.134 94 R CA 1.836 57.677 56.100 -0.431 0.000 0.952 94 R CB -0.166 29.825 30.300 -0.515 0.000 0.850 94 R HN 0.245 nan 8.270 nan 0.000 0.433 95 K N -0.291 119.969 120.400 -0.234 0.000 2.009 95 K HA -0.137 4.183 4.320 0.001 0.000 0.210 95 K C 1.857 178.337 176.600 -0.200 0.000 1.049 95 K CA 1.801 57.972 56.287 -0.193 0.000 0.929 95 K CB -0.452 31.960 32.500 -0.147 0.000 0.714 95 K HN 0.135 nan 8.250 nan 0.000 0.440 96 V N 1.424 121.210 119.914 -0.213 0.000 2.515 96 V HA -0.157 3.963 4.120 0.001 0.000 0.250 96 V C 1.897 177.854 176.094 -0.228 0.000 1.058 96 V CA 2.366 64.508 62.300 -0.263 0.000 1.064 96 V CB -0.398 31.174 31.823 -0.419 0.000 0.675 96 V HN 0.809 nan 8.190 nan 0.000 0.461 97 T N -2.875 111.563 114.554 -0.192 0.000 3.107 97 T HA 0.137 4.488 4.350 0.001 0.000 0.249 97 T C 0.940 175.591 174.700 -0.083 0.000 1.096 97 T CA 0.647 62.707 62.100 -0.068 0.000 1.012 97 T CB -0.031 68.817 68.868 -0.033 0.000 0.977 97 T HN 0.383 nan 8.240 nan 0.000 0.527 98 S N 0.693 116.307 115.700 -0.143 0.000 2.537 98 S HA 0.193 4.663 4.470 0.001 0.000 0.275 98 S C 0.787 175.270 174.600 -0.195 0.000 1.272 98 S CA -0.638 57.461 58.200 -0.168 0.000 1.050 98 S CB 0.648 63.719 63.200 -0.214 0.000 0.961 98 S HN 0.191 nan 8.310 nan 0.000 0.496 99 D N 2.439 122.735 120.400 -0.173 0.000 2.264 99 D HA -0.070 4.571 4.640 0.001 0.000 0.208 99 D C 1.527 177.610 176.300 -0.360 0.000 0.966 99 D CA 1.184 55.083 54.000 -0.168 0.000 0.864 99 D CB 0.044 40.791 40.800 -0.087 0.000 0.933 99 D HN 0.521 nan 8.370 nan 0.000 0.499 100 V N -2.217 117.373 119.914 -0.541 0.000 3.342 100 V HA 0.434 4.554 4.120 0.001 0.000 0.322 100 V C 1.018 176.263 176.094 -1.415 0.000 1.370 100 V CA -0.220 61.390 62.300 -1.150 0.000 1.170 100 V CB 0.208 31.645 31.823 -0.645 0.000 1.101 100 V HN -0.041 nan 8.190 nan 0.000 0.442 101 G N -0.059 108.258 108.800 -0.804 0.000 2.977 101 G HA2 0.309 4.270 3.960 0.001 0.000 0.306 101 G HA3 0.309 4.270 3.960 0.001 0.000 0.306 101 G C 0.280 174.977 174.900 -0.339 0.000 0.885 101 G CA -0.514 44.278 45.100 -0.515 0.000 1.649 101 G HN 0.592 nan 8.290 nan 0.000 0.514 102 W N 2.087 123.376 121.300 -0.020 0.000 2.338 102 W HA -0.137 4.523 4.660 0.000 0.000 0.304 102 W C 2.539 179.048 176.519 -0.016 0.000 1.212 102 W CA 0.846 58.182 57.345 -0.015 0.000 1.264 102 W CB -0.022 29.430 29.460 -0.014 0.000 1.142 102 W HN 0.539 nan 8.180 nan 0.000 0.512 103 A N 0.090 123.009 122.820 0.165 0.000 1.978 103 A HA -0.170 4.151 4.320 0.001 0.000 0.220 103 A C 1.591 179.206 177.584 0.051 0.000 1.170 103 A CA 1.594 53.683 52.037 0.087 0.000 0.636 103 A CB -0.338 18.685 19.000 0.038 0.000 0.810 103 A HN 0.194 nan 8.150 nan 0.000 0.448 104 E N -0.573 119.641 120.200 0.024 0.000 2.685 104 E HA 0.137 4.487 4.350 0.001 0.000 0.208 104 E C -0.963 175.660 176.600 0.039 0.000 0.996 104 E CA -0.143 56.272 56.400 0.024 0.000 1.054 104 E CB 0.021 29.719 29.700 -0.004 0.000 1.075 104 E HN 0.457 nan 8.360 nan 0.000 0.460 105 N N 1.560 120.300 118.700 0.067 0.000 2.549 105 N HA 0.263 5.003 4.740 0.001 0.000 0.281 105 N C -2.873 172.729 175.510 0.154 0.000 1.084 105 N CA -1.842 51.263 53.050 0.090 0.000 0.862 105 N CB 1.477 39.993 38.487 0.048 0.000 1.333 105 N HN -0.245 nan 8.380 nan 0.000 0.523 106 P HA 0.169 nan 4.420 nan 0.000 0.267 106 P C -2.521 174.818 177.300 0.065 0.000 1.200 106 P CA -0.597 62.549 63.100 0.075 0.000 0.772 106 P CB 0.029 31.765 31.700 0.061 0.000 0.855 107 P HA 0.049 nan 4.420 nan 0.000 0.272 107 P C -0.387 176.942 177.300 0.048 0.000 1.230 107 P CA 0.020 63.159 63.100 0.066 0.000 0.788 107 P CB 0.575 32.323 31.700 0.079 0.000 0.949 108 S N 1.131 116.857 115.700 0.044 0.000 2.624 108 S HA 0.302 4.772 4.470 0.001 0.000 0.263 108 S C 0.397 175.008 174.600 0.018 0.000 1.287 108 S CA -0.555 57.660 58.200 0.024 0.000 0.990 108 S CB 0.218 63.426 63.200 0.012 0.000 0.950 108 S HN 0.322 nan 8.310 nan 0.000 0.561 109 R N 1.309 121.815 120.500 0.010 0.000 2.310 109 R HA 0.458 4.798 4.340 0.001 0.000 0.324 109 R C -0.459 175.854 176.300 0.021 0.000 0.955 109 R CA -0.454 55.650 56.100 0.007 0.000 0.830 109 R CB 1.366 31.679 30.300 0.023 0.000 1.154 109 R HN 0.728 nan 8.270 nan 0.000 0.458 110 T N -0.306 114.250 114.554 0.004 0.000 2.912 110 T HA 0.646 4.997 4.350 0.001 0.000 0.288 110 T C -0.442 174.282 174.700 0.041 0.000 1.030 110 T CA -1.106 61.002 62.100 0.013 0.000 1.020 110 T CB 2.190 71.043 68.868 -0.024 0.000 1.056 110 T HN 0.378 nan 8.240 nan 0.000 0.480 111 R N 0.616 121.152 120.500 0.061 0.000 2.514 111 R HA 0.450 4.790 4.340 0.001 0.000 0.296 111 R C -1.725 174.588 176.300 0.021 0.000 1.012 111 R CA -0.549 55.595 56.100 0.074 0.000 0.897 111 R CB 0.516 30.853 30.300 0.061 0.000 1.184 111 R HN 0.858 nan 8.270 nan 0.000 0.440 112 H N 3.984 123.055 119.070 0.002 0.000 2.741 112 H HA 0.287 4.844 4.556 0.001 0.000 0.282 112 H C -0.672 174.692 175.328 0.060 0.000 1.122 112 H CA -0.516 55.545 56.048 0.022 0.000 1.293 112 H CB 0.720 30.447 29.762 -0.058 0.000 1.415 112 H HN 0.253 nan 8.280 nan 0.000 0.472 113 L N 4.843 126.169 121.223 0.171 0.000 2.278 113 L HA 0.282 4.622 4.340 0.001 0.000 0.287 113 L C -0.780 176.195 176.870 0.175 0.000 1.072 113 L CA -0.280 54.636 54.840 0.127 0.000 0.819 113 L CB 0.419 42.524 42.059 0.076 0.000 1.176 113 L HN 0.350 nan 8.230 nan 0.000 0.435 114 V N 5.058 125.078 119.914 0.177 0.000 2.435 114 V HA 0.756 4.876 4.120 0.001 0.000 0.290 114 V C 0.120 176.338 176.094 0.206 0.000 1.030 114 V CA -0.140 62.284 62.300 0.207 0.000 0.881 114 V CB 1.243 33.220 31.823 0.256 0.000 0.983 114 V HN 0.912 nan 8.190 nan 0.000 0.445 115 S N 2.917 118.700 115.700 0.138 0.000 2.929 115 S HA 0.458 4.928 4.470 0.001 0.000 0.311 115 S C -0.440 174.193 174.600 0.055 0.000 1.213 115 S CA -0.377 57.892 58.200 0.114 0.000 0.908 115 S CB 1.051 64.299 63.200 0.079 0.000 1.287 115 S HN 0.869 nan 8.310 nan 0.000 0.594 116 N N -0.044 118.675 118.700 0.032 0.000 2.721 116 N HA -0.129 4.612 4.740 0.001 0.000 0.249 116 N C -0.714 174.786 175.510 -0.017 0.000 1.072 116 N CA 0.885 53.934 53.050 -0.003 0.000 0.710 116 N CB -1.710 36.766 38.487 -0.018 0.000 0.993 116 N HN 0.352 nan 8.380 nan 0.000 0.547 117 V N 1.088 121.005 119.914 0.005 0.000 2.439 117 V HA 0.221 4.342 4.120 0.001 0.000 0.271 117 V C 0.944 177.025 176.094 -0.021 0.000 1.040 117 V CA -0.008 62.293 62.300 0.001 0.000 1.002 117 V CB 0.501 32.357 31.823 0.055 0.000 1.000 117 V HN 0.182 nan 8.190 nan 0.000 0.477 118 I N 5.809 126.341 120.570 -0.064 0.000 2.382 118 I HA 0.401 4.572 4.170 0.001 0.000 0.286 118 I C -0.438 175.685 176.117 0.010 0.000 1.002 118 I CA -0.671 60.621 61.300 -0.013 0.000 1.135 118 I CB 1.948 39.971 38.000 0.038 0.000 1.288 118 I HN 0.260 nan 8.210 nan 0.000 0.448 119 V N 6.630 126.594 119.914 0.085 0.000 2.394 119 V HA 0.393 4.514 4.120 0.001 0.000 0.282 119 V C -0.016 176.218 176.094 0.233 0.000 1.031 119 V CA -0.601 61.755 62.300 0.094 0.000 0.881 119 V CB 1.575 33.367 31.823 -0.051 0.000 0.982 119 V HN 0.630 nan 8.190 nan 0.000 0.451 120 K N 3.483 124.077 120.400 0.323 0.000 2.397 120 K HA 0.509 4.829 4.320 0.001 0.000 0.253 120 K C -0.440 176.361 176.600 0.335 0.000 0.932 120 K CA -0.611 55.876 56.287 0.333 0.000 0.795 120 K CB 1.962 34.697 32.500 0.391 0.000 1.159 120 K HN 0.770 nan 8.250 nan 0.000 0.424 121 E N 1.167 121.537 120.200 0.284 0.000 2.373 121 E HA 0.106 4.457 4.350 0.001 0.000 0.263 121 E C 0.016 176.686 176.600 0.116 0.000 1.073 121 E CA -0.182 56.373 56.400 0.258 0.000 0.894 121 E CB 1.287 31.116 29.700 0.216 0.000 1.008 121 E HN 0.689 nan 8.360 nan 0.000 0.420 122 T N -2.225 112.339 114.554 0.017 0.000 2.841 122 T HA 0.560 4.911 4.350 0.001 0.000 0.276 122 T C 0.696 175.370 174.700 -0.042 0.000 1.003 122 T CA -0.318 61.773 62.100 -0.016 0.000 0.995 122 T CB 1.331 70.175 68.868 -0.041 0.000 1.260 122 T HN 0.358 nan 8.240 nan 0.000 0.581 123 A N 0.068 122.864 122.820 -0.041 0.000 2.169 123 A HA 0.313 4.633 4.320 0.001 0.000 0.212 123 A C 1.154 178.701 177.584 -0.062 0.000 1.153 123 A CA 0.234 52.246 52.037 -0.041 0.000 0.756 123 A CB -0.787 18.194 19.000 -0.031 0.000 0.813 123 A HN 0.804 nan 8.150 nan 0.000 0.471 124 T N 2.948 117.449 114.554 -0.087 0.000 2.743 124 T HA 0.439 4.789 4.350 0.001 0.000 0.293 124 T C -2.776 171.825 174.700 -0.164 0.000 0.945 124 T CA -1.036 60.999 62.100 -0.108 0.000 1.030 124 T CB 1.174 69.978 68.868 -0.106 0.000 0.912 124 T HN 0.059 nan 8.240 nan 0.000 0.483 125 P HA 0.214 nan 4.420 nan 0.000 0.268 125 P C 0.192 177.353 177.300 -0.231 0.000 1.204 125 P CA 0.182 63.189 63.100 -0.155 0.000 0.768 125 P CB 0.301 31.948 31.700 -0.088 0.000 0.842 126 D N -0.706 119.477 120.400 -0.361 0.000 3.028 126 D HA -0.116 4.525 4.640 0.001 0.000 0.207 126 D C -0.451 175.463 176.300 -0.645 0.000 1.100 126 D CA 1.383 55.128 54.000 -0.425 0.000 0.995 126 D CB -1.785 38.928 40.800 -0.145 0.000 1.108 126 D HN 0.340 nan 8.370 nan 0.000 0.421 127 T N 0.416 114.531 114.554 -0.731 0.000 2.794 127 T HA 0.651 5.001 4.350 0.001 0.000 0.280 127 T C -0.011 174.235 174.700 -0.757 0.000 0.987 127 T CA -0.347 61.430 62.100 -0.538 0.000 0.993 127 T CB 0.963 69.689 68.868 -0.237 0.000 0.939 127 T HN -0.074 nan 8.240 nan 0.000 0.449 128 F N 0.740 120.721 119.950 0.050 0.000 2.565 128 F HA 0.429 4.957 4.527 0.001 0.000 0.313 128 F C 0.598 176.437 175.800 0.066 0.000 1.091 128 F CA -1.163 56.868 58.000 0.052 0.000 0.915 128 F CB 1.625 40.638 39.000 0.022 0.000 1.208 128 F HN 0.377 nan 8.300 nan 0.000 0.453 129 E N 1.848 122.229 120.200 0.302 0.000 2.200 129 E HA 0.544 4.894 4.350 0.001 0.000 0.283 129 E C -1.290 175.493 176.600 0.305 0.000 1.015 129 E CA -0.463 56.117 56.400 0.300 0.000 0.819 129 E CB 1.900 31.812 29.700 0.353 0.000 1.081 129 E HN 0.343 nan 8.360 nan 0.000 0.397 130 V N 3.775 123.802 119.914 0.189 0.000 2.577 130 V HA 0.232 4.352 4.120 0.001 0.000 0.303 130 V C -0.345 175.662 176.094 -0.145 0.000 1.042 130 V CA -1.057 61.271 62.300 0.048 0.000 0.872 130 V CB 1.826 33.716 31.823 0.113 0.000 0.998 130 V HN 0.566 nan 8.190 nan 0.000 0.423 131 N N 2.823 121.200 118.700 -0.538 0.000 2.443 131 N HA 0.774 5.515 4.740 0.001 0.000 0.295 131 N C -0.518 174.823 175.510 -0.281 0.000 1.076 131 N CA 0.000 52.682 53.050 -0.614 0.000 0.919 131 N CB 1.812 39.465 38.487 -1.390 0.000 1.176 131 N HN 0.957 nan 8.380 nan 0.000 0.487 132 S N 1.117 116.710 115.700 -0.179 0.000 2.596 132 S HA 0.875 5.346 4.470 0.001 0.000 0.270 132 S C -1.395 173.175 174.600 -0.049 0.000 1.155 132 S CA -0.949 57.181 58.200 -0.116 0.000 0.827 132 S CB 0.933 64.010 63.200 -0.205 0.000 1.130 132 S HN 0.720 nan 8.310 nan 0.000 0.467 133 A N 0.861 123.672 122.820 -0.014 0.000 2.384 133 A HA 0.982 5.302 4.320 0.001 0.000 0.312 133 A C -0.882 176.762 177.584 0.099 0.000 1.113 133 A CA -0.944 51.083 52.037 -0.016 0.000 0.779 133 A CB 0.820 19.777 19.000 -0.071 0.000 1.307 133 A HN 1.762 nan 8.150 nan 0.000 0.436 134 F N -0.959 118.993 119.950 0.004 0.000 2.613 134 F HA 0.820 5.348 4.527 0.001 0.000 0.310 134 F C -1.337 174.498 175.800 0.058 0.000 1.085 134 F CA -1.224 56.799 58.000 0.038 0.000 0.945 134 F CB 1.181 40.219 39.000 0.063 0.000 1.298 134 F HN 0.358 nan 8.300 nan 0.000 0.455 135 I N 3.609 124.327 120.570 0.246 0.000 2.406 135 I HA 0.407 4.578 4.170 0.001 0.000 0.290 135 I C -1.208 175.107 176.117 0.330 0.000 0.999 135 I CA -0.801 60.633 61.300 0.224 0.000 1.124 135 I CB 1.984 40.051 38.000 0.112 0.000 1.289 135 I HN 0.674 nan 8.210 nan 0.000 0.441 136 L N 7.409 128.879 121.223 0.411 0.000 2.280 136 L HA 0.419 4.759 4.340 0.001 0.000 0.287 136 L C -1.392 175.621 176.870 0.238 0.000 1.023 136 L CA -0.675 54.272 54.840 0.179 0.000 0.819 136 L CB 1.061 43.116 42.059 -0.006 0.000 1.212 136 L HN 0.518 nan 8.230 nan 0.000 0.420 137 Y N 5.944 126.252 120.300 0.013 0.000 2.353 137 Y HA 0.410 4.961 4.550 0.001 0.000 0.340 137 Y C -0.432 175.463 175.900 -0.008 0.000 0.972 137 Y CA -0.469 57.633 58.100 0.002 0.000 1.157 137 Y CB 0.550 38.999 38.460 -0.019 0.000 1.157 137 Y HN 0.486 nan 8.280 nan 0.000 0.495 138 R N 6.599 126.897 120.500 -0.337 0.000 2.343 138 R HA 0.271 4.611 4.340 0.001 0.000 0.320 138 R C -1.414 174.662 176.300 -0.373 0.000 0.956 138 R CA -0.337 55.639 56.100 -0.207 0.000 0.836 138 R CB 0.944 31.242 30.300 -0.003 0.000 1.151 138 R HN 0.898 nan 8.270 nan 0.000 0.450 139 N N 3.683 122.275 118.700 -0.180 0.000 2.362 139 N HA 0.352 5.092 4.740 0.001 0.000 0.298 139 N C -1.128 174.359 175.510 -0.038 0.000 1.048 139 N CA -0.381 52.608 53.050 -0.102 0.000 0.858 139 N CB 1.691 40.212 38.487 0.055 0.000 1.218 139 N HN 0.659 nan 8.380 nan 0.000 0.488 140 R N 4.101 124.579 120.500 -0.036 0.000 2.680 140 R HA 0.404 4.745 4.340 0.001 0.000 0.269 140 R C -0.143 176.153 176.300 -0.006 0.000 1.026 140 R CA -0.412 55.681 56.100 -0.012 0.000 0.889 140 R CB 0.923 31.216 30.300 -0.011 0.000 1.241 140 R HN 0.610 nan 8.270 nan 0.000 0.463 141 L N 0.038 121.265 121.223 0.007 0.000 6.963 141 L HA -0.422 3.919 4.340 0.001 0.000 0.053 141 L C 1.330 178.203 176.870 0.006 0.000 1.740 141 L CA 1.747 56.592 54.840 0.008 0.000 1.613 141 L CB -0.811 41.250 42.059 0.003 0.000 2.780 141 L HN 0.883 nan 8.230 nan 0.000 1.092 142 E N -0.601 119.600 120.200 0.002 0.000 2.060 142 E HA 0.003 4.354 4.350 0.001 0.000 0.189 142 E C 1.384 177.985 176.600 0.002 0.000 0.974 142 E CA 1.187 57.588 56.400 0.003 0.000 0.808 142 E CB 0.166 29.866 29.700 0.000 0.000 0.768 142 E HN 0.337 nan 8.360 nan 0.000 0.453 143 R N 0.039 120.535 120.500 -0.006 0.000 2.526 143 R HA 0.130 4.471 4.340 0.001 0.000 0.346 143 R C -0.132 176.154 176.300 -0.024 0.000 0.926 143 R CA -0.061 56.033 56.100 -0.009 0.000 1.147 143 R CB 0.868 31.163 30.300 -0.009 0.000 1.629 143 R HN 0.070 nan 8.270 nan 0.000 0.516 144 Q N 1.734 121.514 119.800 -0.033 0.000 2.296 144 Q HA 0.264 4.604 4.340 0.001 0.000 0.262 144 Q C -1.104 174.836 176.000 -0.101 0.000 0.981 144 Q CA 0.203 55.972 55.803 -0.057 0.000 0.905 144 Q CB 1.168 29.878 28.738 -0.047 0.000 1.186 144 Q HN -0.130 nan 8.270 nan 0.000 0.399 145 V N 5.140 124.970 119.914 -0.141 0.000 2.483 145 V HA 0.351 4.472 4.120 0.001 0.000 0.297 145 V C -0.993 174.922 176.094 -0.299 0.000 1.027 145 V CA -0.749 61.394 62.300 -0.262 0.000 0.855 145 V CB 2.027 33.721 31.823 -0.215 0.000 0.995 145 V HN 0.842 nan 8.190 nan 0.000 0.424 146 D N 5.659 125.821 120.400 -0.398 0.000 2.593 146 D HA 0.530 5.170 4.640 0.001 0.000 0.251 146 D C -0.719 175.193 176.300 -0.646 0.000 1.140 146 D CA -0.145 53.567 54.000 -0.480 0.000 0.855 146 D CB 2.834 43.417 40.800 -0.361 0.000 1.267 146 D HN 0.325 nan 8.370 nan 0.000 0.532 147 I N 2.199 122.390 120.570 -0.631 0.000 2.378 147 I HA 0.381 4.552 4.170 0.001 0.000 0.291 147 I C -0.524 175.275 176.117 -0.530 0.000 0.992 147 I CA -0.707 60.346 61.300 -0.412 0.000 1.154 147 I CB 0.938 38.855 38.000 -0.138 0.000 1.315 147 I HN 0.103 nan 8.210 nan 0.000 0.448 148 F N 4.250 124.244 119.950 0.073 0.000 2.522 148 F HA 0.819 5.346 4.527 0.001 0.000 0.324 148 F C 0.302 176.175 175.800 0.121 0.000 1.077 148 F CA -0.668 57.428 58.000 0.160 0.000 0.944 148 F CB 1.967 41.190 39.000 0.372 0.000 1.175 148 F HN 0.428 nan 8.300 nan 0.000 0.468 149 A N 1.153 124.064 122.820 0.153 0.000 2.515 149 A HA 0.958 5.278 4.320 0.001 0.000 0.298 149 A C -0.560 176.719 177.584 -0.508 0.000 1.059 149 A CA -0.153 51.744 52.037 -0.233 0.000 0.698 149 A CB 1.724 20.634 19.000 -0.149 0.000 1.289 149 A HN 1.232 nan 8.150 nan 0.000 0.404 150 G N 0.104 108.219 108.800 -1.142 0.000 2.340 150 G HA2 0.563 4.523 3.960 0.001 0.000 0.299 150 G HA3 0.563 4.523 3.960 0.001 0.000 0.299 150 G C -1.426 173.001 174.900 -0.789 0.000 1.291 150 G CA -0.026 44.565 45.100 -0.849 0.000 0.841 150 G HN 1.201 nan 8.290 nan 0.000 0.500 151 E N -0.822 119.233 120.200 -0.242 0.000 2.299 151 E HA 0.787 5.138 4.350 0.001 0.000 0.265 151 E C -0.796 175.884 176.600 0.134 0.000 0.911 151 E CA -1.097 55.279 56.400 -0.040 0.000 0.789 151 E CB 2.367 32.025 29.700 -0.071 0.000 1.246 151 E HN 0.467 nan 8.360 nan 0.000 0.427 152 R N 0.900 121.460 120.500 0.101 0.000 2.637 152 R HA 0.500 4.840 4.340 0.001 0.000 0.291 152 R C -0.562 175.724 176.300 -0.024 0.000 0.963 152 R CA -0.953 55.165 56.100 0.031 0.000 0.901 152 R CB 1.928 32.231 30.300 0.005 0.000 1.160 152 R HN 0.436 nan 8.270 nan 0.000 0.457 153 R N 1.483 121.984 120.500 0.001 0.000 2.371 153 R HA 0.273 4.614 4.340 0.001 0.000 0.312 153 R C -1.198 175.169 176.300 0.111 0.000 0.980 153 R CA -0.584 55.553 56.100 0.062 0.000 0.867 153 R CB 1.173 31.551 30.300 0.131 0.000 1.163 153 R HN 0.486 nan 8.270 nan 0.000 0.492 154 D N 1.150 121.632 120.400 0.137 0.000 2.340 154 D HA 0.413 5.053 4.640 0.001 0.000 0.243 154 D C -0.645 175.757 176.300 0.170 0.000 0.988 154 D CA -0.561 53.543 54.000 0.172 0.000 0.959 154 D CB 2.381 43.329 40.800 0.247 0.000 1.226 154 D HN 0.022 nan 8.370 nan 0.000 0.509 155 V N 1.883 121.886 119.914 0.149 0.000 2.444 155 V HA 0.423 4.543 4.120 0.001 0.000 0.294 155 V C -0.290 175.862 176.094 0.096 0.000 1.022 155 V CA -0.645 61.731 62.300 0.126 0.000 0.850 155 V CB 1.388 33.273 31.823 0.104 0.000 0.992 155 V HN 0.299 nan 8.190 nan 0.000 0.426 156 L N 5.246 126.526 121.223 0.095 0.000 2.362 156 L HA 0.703 5.043 4.340 0.001 0.000 0.271 156 L C -0.276 176.687 176.870 0.155 0.000 1.002 156 L CA -0.797 54.079 54.840 0.060 0.000 0.818 156 L CB 2.549 44.540 42.059 -0.112 0.000 1.298 156 L HN 0.542 nan 8.230 nan 0.000 0.420 157 R N 1.843 122.424 120.500 0.135 0.000 2.534 157 R HA 0.459 4.799 4.340 0.001 0.000 0.301 157 R C -0.756 175.580 176.300 0.060 0.000 0.961 157 R CA -0.936 55.211 56.100 0.079 0.000 0.871 157 R CB 2.162 32.447 30.300 -0.025 0.000 1.170 157 R HN 0.487 nan 8.270 nan 0.000 0.446 158 R N 1.295 121.758 120.500 -0.063 0.000 2.640 158 R HA 0.223 4.563 4.340 0.001 0.000 0.270 158 R C -0.437 175.690 176.300 -0.288 0.000 1.024 158 R CA 0.424 56.255 56.100 -0.448 0.000 1.085 158 R CB 0.611 30.712 30.300 -0.332 0.000 0.963 158 R HN 0.621 nan 8.270 nan 0.000 0.426 159 A N 1.659 124.281 122.820 -0.330 0.000 2.549 159 A HA 0.145 4.465 4.320 0.001 0.000 0.297 159 A C -0.899 176.589 177.584 -0.161 0.000 1.061 159 A CA -0.781 51.146 52.037 -0.184 0.000 0.690 159 A CB 1.714 20.639 19.000 -0.124 0.000 1.287 159 A HN 0.639 nan 8.150 nan 0.000 0.402 160 D N 1.602 121.936 120.400 -0.109 0.000 2.801 160 D HA 0.184 4.824 4.640 0.001 0.000 0.232 160 D C 0.136 176.403 176.300 -0.055 0.000 1.128 160 D CA 0.089 54.041 54.000 -0.080 0.000 1.003 160 D CB -0.560 40.201 40.800 -0.066 0.000 1.110 160 D HN 0.569 nan 8.370 nan 0.000 0.477 161 N N -0.525 118.147 118.700 -0.047 0.000 3.100 161 N HA 0.225 4.966 4.740 0.001 0.000 0.344 161 N C 0.707 176.223 175.510 0.009 0.000 1.413 161 N CA -0.695 52.347 53.050 -0.013 0.000 0.752 161 N CB 0.107 38.593 38.487 -0.002 0.000 1.519 161 N HN -0.257 nan 8.380 nan 0.000 0.620 162 N N -0.944 117.773 118.700 0.029 0.000 2.309 162 N HA 0.002 4.742 4.740 0.001 0.000 0.182 162 N C 0.800 176.351 175.510 0.068 0.000 1.018 162 N CA 0.911 53.984 53.050 0.038 0.000 0.876 162 N CB -0.222 38.286 38.487 0.035 0.000 0.972 162 N HN 0.432 nan 8.380 nan 0.000 0.434 163 L N -1.409 119.887 121.223 0.121 0.000 2.638 163 L HA 0.326 4.666 4.340 0.001 0.000 0.232 163 L C 1.502 178.563 176.870 0.318 0.000 1.099 163 L CA 0.485 55.459 54.840 0.223 0.000 0.883 163 L CB 0.222 42.454 42.059 0.288 0.000 1.136 163 L HN 0.227 nan 8.230 nan 0.000 0.492 164 G N -1.312 107.573 108.800 0.141 0.000 2.213 164 G HA2 -0.262 3.698 3.960 0.001 0.000 0.236 164 G HA3 -0.262 3.698 3.960 0.001 0.000 0.236 164 G C 0.200 174.836 174.900 -0.441 0.000 0.991 164 G CA -0.129 44.917 45.100 -0.089 0.000 0.629 164 G HN 0.133 nan 8.290 nan 0.000 0.517 165 F N 0.687 120.566 119.950 -0.119 0.000 2.643 165 F HA 0.713 5.241 4.527 0.001 0.000 0.314 165 F C 0.365 176.017 175.800 -0.248 0.000 1.096 165 F CA -0.268 57.506 58.000 -0.378 0.000 0.953 165 F CB 2.125 40.510 39.000 -1.025 0.000 1.345 165 F HN 0.370 nan 8.300 nan 0.000 0.468 166 S N 0.693 116.368 115.700 -0.041 0.000 2.600 166 S HA 0.830 5.300 4.470 0.001 0.000 0.300 166 S C -1.026 173.559 174.600 -0.026 0.000 1.087 166 S CA -0.803 57.384 58.200 -0.023 0.000 0.965 166 S CB 1.633 64.803 63.200 -0.050 0.000 1.089 166 S HN 0.482 nan 8.310 nan 0.000 0.496 167 I N 2.131 122.708 120.570 0.011 0.000 2.304 167 I HA 0.449 4.620 4.170 0.001 0.000 0.291 167 I C 1.043 177.184 176.117 0.040 0.000 1.018 167 I CA -0.733 60.600 61.300 0.056 0.000 1.260 167 I CB 1.262 39.338 38.000 0.126 0.000 1.390 167 I HN 0.921 nan 8.210 nan 0.000 0.475 168 A N 6.570 129.423 122.820 0.055 0.000 1.956 168 A HA 0.236 4.556 4.320 0.001 0.000 0.212 168 A C 0.866 178.516 177.584 0.109 0.000 1.188 168 A CA 0.789 52.860 52.037 0.057 0.000 0.675 168 A CB 0.330 19.352 19.000 0.036 0.000 0.845 168 A HN 0.622 nan 8.150 nan 0.000 0.455 169 K N -0.585 119.894 120.400 0.132 0.000 2.501 169 K HA 0.515 4.836 4.320 0.001 0.000 0.252 169 K C -1.310 175.386 176.600 0.159 0.000 0.934 169 K CA -0.564 55.821 56.287 0.163 0.000 0.797 169 K CB 2.696 35.291 32.500 0.159 0.000 1.270 169 K HN 0.277 nan 8.250 nan 0.000 0.431 170 R N 1.308 121.888 120.500 0.134 0.000 2.514 170 R HA 0.332 4.673 4.340 0.001 0.000 0.296 170 R C -1.377 174.878 176.300 -0.074 0.000 1.012 170 R CA -0.232 55.894 56.100 0.043 0.000 0.897 170 R CB 1.739 32.062 30.300 0.039 0.000 1.184 170 R HN 0.518 nan 8.270 nan 0.000 0.440 171 T N 5.837 120.372 114.554 -0.031 0.000 2.779 171 T HA 0.464 4.815 4.350 0.001 0.000 0.280 171 T C -0.393 174.198 174.700 -0.181 0.000 0.987 171 T CA -0.420 61.639 62.100 -0.068 0.000 0.966 171 T CB 0.806 69.728 68.868 0.091 0.000 0.933 171 T HN 0.403 nan 8.240 nan 0.000 0.442 172 I N 3.702 124.098 120.570 -0.289 0.000 2.339 172 I HA 0.347 4.517 4.170 0.001 0.000 0.290 172 I C -0.252 175.700 176.117 -0.273 0.000 0.994 172 I CA -0.435 60.719 61.300 -0.243 0.000 1.191 172 I CB 1.185 38.980 38.000 -0.342 0.000 1.343 172 I HN 0.399 nan 8.210 nan 0.000 0.458 173 L N 7.006 128.107 121.223 -0.204 0.000 2.287 173 L HA 0.398 4.739 4.340 0.001 0.000 0.280 173 L C -0.505 176.325 176.870 -0.066 0.000 1.055 173 L CA -0.630 54.099 54.840 -0.185 0.000 0.863 173 L CB 0.647 42.547 42.059 -0.266 0.000 1.245 173 L HN 0.428 nan 8.230 nan 0.000 0.432 174 L N 3.235 124.431 121.223 -0.045 0.000 2.331 174 L HA 0.212 4.552 4.340 0.001 0.000 0.278 174 L C 0.321 177.182 176.870 -0.014 0.000 1.106 174 L CA 0.221 55.048 54.840 -0.020 0.000 0.824 174 L CB 0.685 42.715 42.059 -0.049 0.000 1.142 174 L HN 0.381 nan 8.230 nan 0.000 0.443 175 D N 6.498 126.876 120.400 -0.036 0.000 2.545 175 D HA 0.416 5.056 4.640 0.001 0.000 0.227 175 D C -0.319 175.975 176.300 -0.009 0.000 1.150 175 D CA 0.336 54.315 54.000 -0.036 0.000 1.046 175 D CB 0.247 41.008 40.800 -0.065 0.000 1.098 175 D HN 0.602 nan 8.370 nan 0.000 0.502 176 A N 0.414 123.233 122.820 -0.003 0.000 2.605 176 A HA 0.517 4.837 4.320 0.001 0.000 0.294 176 A C 0.527 178.117 177.584 0.010 0.000 1.062 176 A CA -0.521 51.521 52.037 0.008 0.000 0.682 176 A CB 1.278 20.297 19.000 0.032 0.000 1.278 176 A HN 0.225 nan 8.150 nan 0.000 0.410 177 S N -0.009 115.696 115.700 0.009 0.000 2.860 177 S HA 0.258 4.728 4.470 0.001 0.000 0.181 177 S C 0.693 175.326 174.600 0.055 0.000 0.763 177 S CA 0.913 59.125 58.200 0.021 0.000 0.829 177 S CB -0.565 62.632 63.200 -0.006 0.000 0.793 177 S HN 0.856 nan 8.310 nan 0.000 0.614 178 T N 4.527 119.100 114.554 0.031 0.000 2.853 178 T HA 0.393 4.744 4.350 0.001 0.000 0.298 178 T C -0.432 174.282 174.700 0.023 0.000 0.978 178 T CA -0.307 61.813 62.100 0.034 0.000 1.152 178 T CB 0.091 68.968 68.868 0.015 0.000 0.914 178 T HN 0.114 nan 8.240 nan 0.000 0.539 179 L N 4.408 125.645 121.223 0.023 0.000 2.410 179 L HA 0.152 4.492 4.340 0.001 0.000 0.273 179 L C 1.419 178.290 176.870 0.002 0.000 1.152 179 L CA 0.048 54.891 54.840 0.006 0.000 0.855 179 L CB 0.006 42.051 42.059 -0.023 0.000 1.129 179 L HN 0.701 nan 8.230 nan 0.000 0.463 180 L N 0.988 122.198 121.223 -0.021 0.000 2.492 180 L HA 0.034 4.374 4.340 0.001 0.000 0.223 180 L C 1.218 178.053 176.870 -0.058 0.000 1.132 180 L CA 0.313 55.119 54.840 -0.057 0.000 0.850 180 L CB -0.152 41.847 42.059 -0.101 0.000 0.966 180 L HN 0.657 nan 8.230 nan 0.000 0.454 181 S N 0.653 116.344 115.700 -0.016 0.000 2.616 181 S HA 0.105 4.576 4.470 0.001 0.000 0.277 181 S C 1.312 175.934 174.600 0.037 0.000 1.234 181 S CA -0.756 57.459 58.200 0.025 0.000 1.028 181 S CB 0.907 64.225 63.200 0.196 0.000 0.988 181 S HN 0.364 nan 8.310 nan 0.000 0.522 182 N N 2.435 121.150 118.700 0.024 0.000 2.396 182 N HA -0.070 4.671 4.740 0.001 0.000 0.180 182 N C 0.013 175.535 175.510 0.019 0.000 1.028 182 N CA 0.695 53.754 53.050 0.015 0.000 0.893 182 N CB -0.797 37.694 38.487 0.006 0.000 0.967 182 N HN 0.726 nan 8.380 nan 0.000 0.440 183 N N -0.823 117.899 118.700 0.038 0.000 2.934 183 N HA 0.303 5.043 4.740 0.001 0.000 0.253 183 N C -1.615 173.917 175.510 0.037 0.000 1.466 183 N CA -0.862 52.197 53.050 0.015 0.000 0.858 183 N CB 0.735 39.221 38.487 -0.002 0.000 1.459 183 N HN -0.040 nan 8.380 nan 0.000 0.532 184 L N 1.230 122.441 121.223 -0.020 0.000 2.709 184 L HA 0.356 4.696 4.340 0.001 0.000 0.236 184 L C 0.804 177.650 176.870 -0.039 0.000 1.266 184 L CA -0.412 54.427 54.840 -0.002 0.000 0.987 184 L CB 0.644 42.726 42.059 0.039 0.000 1.306 184 L HN 0.826 nan 8.230 nan 0.000 0.467 185 S N -0.169 115.476 115.700 -0.091 0.000 2.607 185 S HA 0.068 4.539 4.470 0.001 0.000 0.224 185 S C 0.825 175.251 174.600 -0.291 0.000 0.969 185 S CA -0.234 57.870 58.200 -0.160 0.000 0.927 185 S CB -0.001 63.144 63.200 -0.092 0.000 0.772 185 S HN 0.509 nan 8.310 nan 0.000 0.533 186 M N 0.042 119.439 119.600 -0.339 0.000 2.528 186 M HA 0.637 5.118 4.480 0.001 0.000 0.318 186 M C -1.358 174.523 176.300 -0.697 0.000 1.195 186 M CA -0.909 54.120 55.300 -0.451 0.000 1.000 186 M CB -0.088 32.216 32.600 -0.493 0.000 1.615 186 M HN -0.022 nan 8.290 nan 0.000 0.469 187 F N 1.185 120.894 119.950 -0.400 0.000 2.397 187 F HA 0.653 5.180 4.527 0.001 0.000 0.331 187 F C -0.449 175.064 175.800 -0.477 0.000 1.090 187 F CA -0.208 57.533 58.000 -0.431 0.000 1.065 187 F CB 1.101 39.675 39.000 -0.709 0.000 1.184 187 F HN 0.448 nan 8.300 nan 0.000 0.499 188 F N 0.000 119.949 119.950 -0.002 0.000 2.286 188 F HA 0.000 4.527 4.527 0.001 0.000 0.279 188 F CA 0.000 57.903 58.000 -0.161 0.000 1.383 188 F CB 0.000 38.773 39.000 -0.379 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574