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 2zi8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIRSLGYLR IEATDMAAWR EYGLKVLGMV EGKGAPEGAL YLRMDDFPAR DATA SEQUENCE LVVVPGEHDR LLEAGWECAN AEGLQEIRNR LDLEGTPYKE ATAAELADRR DATA SEQUENCE VDEMIRFADP SGNCLEVFHG TALEHRRVVS PYGHRFVTGE QGMGHVVLST DATA SEQUENCE RDDAEALHFY RDVLGFRLRD SMRLPPQMVG RPADGPPAWL RFFGCNPRHH DATA SEQUENCE SLAFLPMPTS SGIVHLMVEV EQADDVGLCL DRALRRKVPM SATLGRHVND DATA SEQUENCE LMLSFYMKTP GGFDIEFGCE GRQVDDRDWI ARESTAVSLW GHDFTVGAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.092 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.076 0.000 1.302 2 S N -1.007 114.610 115.700 -0.138 0.000 4.335 2 S HA 0.504 4.974 4.470 0.000 0.000 0.258 2 S C -1.251 173.235 174.600 -0.190 0.000 0.994 2 S CA -0.828 57.266 58.200 -0.177 0.000 1.232 2 S CB 0.170 63.270 63.200 -0.167 0.000 1.887 2 S HN 0.251 nan 8.310 nan 0.000 0.421 3 I N 2.811 123.220 120.570 -0.269 0.000 2.556 3 I HA 0.227 4.397 4.170 0.000 0.000 0.284 3 I C 1.256 177.228 176.117 -0.241 0.000 1.114 3 I CA 0.088 61.233 61.300 -0.259 0.000 1.418 3 I CB 0.526 38.283 38.000 -0.406 0.000 1.394 3 I HN 0.411 nan 8.210 nan 0.000 0.552 4 R N 3.265 123.688 120.500 -0.128 0.000 2.250 4 R HA 0.242 4.582 4.340 0.000 0.000 0.194 4 R C 0.072 176.360 176.300 -0.020 0.000 0.927 4 R CA 0.307 56.354 56.100 -0.088 0.000 1.052 4 R CB 0.155 30.421 30.300 -0.058 0.000 1.055 4 R HN 0.784 nan 8.270 nan 0.000 0.537 5 S N -0.783 114.950 115.700 0.054 0.000 2.615 5 S HA 0.261 4.731 4.470 0.000 0.000 0.268 5 S C -1.382 173.311 174.600 0.154 0.000 1.146 5 S CA -1.023 57.248 58.200 0.119 0.000 0.818 5 S CB 0.895 64.105 63.200 0.016 0.000 1.111 5 S HN -0.011 nan 8.310 nan 0.000 0.465 6 L N 2.489 123.706 121.223 -0.010 0.000 2.361 6 L HA 0.667 5.007 4.340 0.000 0.000 0.278 6 L C 1.138 177.770 176.870 -0.397 0.000 1.113 6 L CA 1.028 55.567 54.840 -0.502 0.000 0.849 6 L CB 0.422 42.161 42.059 -0.533 0.000 1.155 6 L HN 1.041 nan 8.230 nan 0.000 0.452 7 G N 4.761 113.321 108.800 -0.400 0.000 2.471 7 G HA2 0.046 4.006 3.960 0.000 0.000 0.211 7 G HA3 0.046 4.006 3.960 0.000 0.000 0.211 7 G C -0.390 174.409 174.900 -0.168 0.000 1.194 7 G CA 0.956 45.978 45.100 -0.129 0.000 0.816 7 G HN 0.676 nan 8.290 nan 0.000 0.545 8 Y N -2.736 117.475 120.300 -0.147 0.000 2.689 8 Y HA 0.771 5.321 4.550 0.000 0.000 0.333 8 Y C -1.863 173.912 175.900 -0.209 0.000 1.208 8 Y CA -2.184 55.815 58.100 -0.168 0.000 1.055 8 Y CB 1.107 39.511 38.460 -0.093 0.000 1.304 8 Y HN 0.056 nan 8.280 nan 0.000 0.455 9 L N 2.247 123.513 121.223 0.072 0.000 2.410 9 L HA 0.663 5.003 4.340 0.000 0.000 0.270 9 L C -1.039 175.869 176.870 0.064 0.000 0.983 9 L CA -0.887 53.953 54.840 0.001 0.000 0.822 9 L CB 2.135 44.147 42.059 -0.078 0.000 1.285 9 L HN 0.781 nan 8.230 nan 0.000 0.409 10 R N 5.586 126.128 120.500 0.070 0.000 2.343 10 R HA 0.718 5.058 4.340 0.000 0.000 0.320 10 R C -0.711 175.577 176.300 -0.020 0.000 0.956 10 R CA -0.588 55.523 56.100 0.018 0.000 0.836 10 R CB 1.591 31.916 30.300 0.042 0.000 1.151 10 R HN 0.674 nan 8.270 nan 0.000 0.450 11 I N -1.996 118.542 120.570 -0.053 0.000 2.846 11 I HA 0.538 4.708 4.170 0.000 0.000 0.307 11 I C -0.476 175.634 176.117 -0.011 0.000 1.053 11 I CA -0.916 60.365 61.300 -0.031 0.000 1.050 11 I CB 2.333 40.328 38.000 -0.008 0.000 1.239 11 I HN 0.519 nan 8.210 nan 0.000 0.439 12 E N 3.012 123.245 120.200 0.055 0.000 2.242 12 E HA 0.719 5.069 4.350 0.000 0.000 0.275 12 E C -1.231 175.463 176.600 0.157 0.000 1.002 12 E CA -0.867 55.585 56.400 0.087 0.000 0.841 12 E CB 1.836 31.603 29.700 0.112 0.000 1.109 12 E HN 0.859 nan 8.360 nan 0.000 0.394 13 A N 1.705 124.617 122.820 0.153 0.000 2.520 13 A HA 0.322 4.642 4.320 0.000 0.000 0.298 13 A C 0.250 177.945 177.584 0.185 0.000 1.051 13 A CA -0.291 51.895 52.037 0.248 0.000 0.690 13 A CB 1.388 20.588 19.000 0.334 0.000 1.281 13 A HN 0.704 nan 8.150 nan 0.000 0.402 14 T N -1.976 112.681 114.554 0.171 0.000 3.035 14 T HA 0.112 4.462 4.350 0.000 0.000 0.259 14 T C 0.155 174.910 174.700 0.091 0.000 1.078 14 T CA 1.383 63.540 62.100 0.096 0.000 1.132 14 T CB -0.038 68.859 68.868 0.049 0.000 0.900 14 T HN 0.523 nan 8.240 nan 0.000 0.480 15 D N 0.252 120.729 120.400 0.127 0.000 2.462 15 D HA 0.346 4.986 4.640 0.000 0.000 0.245 15 D C 0.696 177.103 176.300 0.179 0.000 1.122 15 D CA -0.625 53.433 54.000 0.097 0.000 0.864 15 D CB 1.287 42.098 40.800 0.019 0.000 1.098 15 D HN -0.097 nan 8.370 nan 0.000 0.541 16 M N 2.045 121.738 119.600 0.155 0.000 2.388 16 M HA 0.115 4.595 4.480 0.000 0.000 0.265 16 M C 1.797 178.201 176.300 0.172 0.000 1.088 16 M CA 0.485 55.898 55.300 0.187 0.000 1.134 16 M CB -0.798 31.869 32.600 0.112 0.000 1.384 16 M HN 0.490 nan 8.290 nan 0.000 0.447 17 A N 0.073 122.961 122.820 0.112 0.000 1.968 17 A HA 0.141 4.461 4.320 0.000 0.000 0.217 17 A C 2.366 180.009 177.584 0.099 0.000 1.169 17 A CA 1.622 53.714 52.037 0.091 0.000 0.638 17 A CB -0.624 18.409 19.000 0.055 0.000 0.812 17 A HN 0.419 nan 8.150 nan 0.000 0.446 18 A N -1.470 121.394 122.820 0.072 0.000 1.897 18 A HA -0.105 4.215 4.320 0.000 0.000 0.215 18 A C 1.985 179.597 177.584 0.047 0.000 1.181 18 A CA 1.124 53.164 52.037 0.006 0.000 0.620 18 A CB -0.827 18.109 19.000 -0.106 0.000 0.821 18 A HN 0.731 nan 8.150 nan 0.000 0.443 19 W N -0.223 121.116 121.300 0.066 0.000 2.358 19 W HA -0.098 4.562 4.660 0.000 0.000 0.303 19 W C 2.661 179.273 176.519 0.155 0.000 1.208 19 W CA 1.493 58.910 57.345 0.121 0.000 1.274 19 W CB -0.008 29.508 29.460 0.093 0.000 1.138 19 W HN 0.259 nan 8.180 nan 0.000 0.515 20 R N 0.704 121.418 120.500 0.357 0.000 2.073 20 R HA -0.211 4.129 4.340 0.000 0.000 0.234 20 R C 2.008 178.433 176.300 0.208 0.000 1.134 20 R CA 2.045 58.290 56.100 0.241 0.000 0.952 20 R CB -0.432 29.962 30.300 0.157 0.000 0.850 20 R HN 0.076 nan 8.270 nan 0.000 0.433 21 E N -0.495 119.812 120.200 0.178 0.000 2.085 21 E HA -0.242 4.108 4.350 0.000 0.000 0.194 21 E C 1.711 178.413 176.600 0.171 0.000 0.994 21 E CA 1.550 58.036 56.400 0.144 0.000 0.801 21 E CB -0.379 29.383 29.700 0.103 0.000 0.743 21 E HN 0.403 nan 8.360 nan 0.000 0.453 22 Y N 0.167 120.506 120.300 0.065 0.000 2.089 22 Y HA -0.072 4.479 4.550 0.000 0.000 0.282 22 Y C 2.228 178.216 175.900 0.146 0.000 1.139 22 Y CA 2.234 60.359 58.100 0.041 0.000 1.123 22 Y CB -0.965 37.440 38.460 -0.092 0.000 0.980 22 Y HN 0.115 nan 8.280 nan 0.000 0.493 23 G N 0.143 109.098 108.800 0.258 0.000 2.505 23 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 23 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 23 G C 1.412 176.406 174.900 0.156 0.000 1.145 23 G CA 1.508 46.745 45.100 0.229 0.000 0.761 23 G HN 0.383 nan 8.290 nan 0.000 0.571 24 L N -0.448 120.873 121.223 0.163 0.000 2.221 24 L HA 0.269 4.609 4.340 0.000 0.000 0.202 24 L C 2.511 179.517 176.870 0.228 0.000 1.074 24 L CA 1.259 56.204 54.840 0.176 0.000 0.795 24 L CB -0.154 41.992 42.059 0.146 0.000 0.960 24 L HN 0.050 nan 8.230 nan 0.000 0.458 25 K N -1.385 119.114 120.400 0.165 0.000 2.348 25 K HA 0.243 4.563 4.320 0.000 0.000 0.194 25 K C 1.705 178.287 176.600 -0.030 0.000 1.052 25 K CA 0.501 56.891 56.287 0.172 0.000 1.004 25 K CB 0.805 33.379 32.500 0.122 0.000 0.873 25 K HN 0.122 nan 8.250 nan 0.000 0.523 26 V N 1.080 120.919 119.914 -0.125 0.000 2.599 26 V HA 0.000 4.120 4.120 0.000 0.000 0.237 26 V C 2.171 178.069 176.094 -0.327 0.000 1.081 26 V CA 0.541 62.662 62.300 -0.299 0.000 1.107 26 V CB -0.324 31.257 31.823 -0.403 0.000 0.808 26 V HN 0.039 nan 8.190 nan 0.000 0.486 27 L N 1.124 122.164 121.223 -0.305 0.000 2.201 27 L HA 0.108 4.449 4.340 0.000 0.000 0.212 27 L C 1.831 178.913 176.870 0.354 0.000 1.105 27 L CA 1.256 56.074 54.840 -0.037 0.000 0.775 27 L CB -0.943 41.155 42.059 0.065 0.000 0.913 27 L HN 0.667 nan 8.230 nan 0.000 0.440 28 G N 0.252 109.281 108.800 0.382 0.000 2.198 28 G HA2 -0.309 3.652 3.960 0.000 0.000 0.260 28 G HA3 -0.309 3.652 3.960 0.000 0.000 0.260 28 G C 0.295 175.519 174.900 0.539 0.000 1.025 28 G CA 0.234 45.688 45.100 0.590 0.000 0.769 28 G HN 0.233 nan 8.290 nan 0.000 0.507 29 M N -1.123 118.752 119.600 0.459 0.000 2.055 29 M HA 0.538 5.018 4.480 0.000 0.000 0.279 29 M C 0.607 177.042 176.300 0.225 0.000 1.236 29 M CA -0.269 55.249 55.300 0.365 0.000 1.074 29 M CB 1.107 33.834 32.600 0.213 0.000 1.394 29 M HN -0.063 nan 8.290 nan 0.000 0.492 30 V N 0.272 120.284 119.914 0.164 0.000 2.604 30 V HA 0.213 4.333 4.120 0.000 0.000 0.305 30 V C -0.385 175.767 176.094 0.097 0.000 1.043 30 V CA -0.813 61.554 62.300 0.112 0.000 0.888 30 V CB 1.822 33.701 31.823 0.094 0.000 0.995 30 V HN 0.764 nan 8.190 nan 0.000 0.429 31 E N 2.424 122.674 120.200 0.083 0.000 2.324 31 E HA 0.421 4.771 4.350 0.000 0.000 0.271 31 E C 0.463 177.114 176.600 0.085 0.000 1.028 31 E CA 0.031 56.481 56.400 0.083 0.000 0.890 31 E CB 1.054 30.792 29.700 0.062 0.000 1.004 31 E HN 0.862 nan 8.360 nan 0.000 0.431 32 G N 3.818 112.698 108.800 0.133 0.000 2.535 32 G HA2 0.347 4.307 3.960 0.000 0.000 0.282 32 G HA3 0.347 4.307 3.960 0.000 0.000 0.282 32 G C -0.825 174.158 174.900 0.140 0.000 1.350 32 G CA -0.412 44.784 45.100 0.161 0.000 1.039 32 G HN 0.495 nan 8.290 nan 0.000 0.509 33 K N -1.734 118.768 120.400 0.170 0.000 2.508 33 K HA 0.563 4.883 4.320 0.000 0.000 0.260 33 K C -0.495 176.180 176.600 0.125 0.000 0.949 33 K CA -0.628 55.701 56.287 0.070 0.000 0.834 33 K CB 2.516 35.038 32.500 0.037 0.000 1.365 33 K HN 0.604 nan 8.250 nan 0.000 0.437 34 G N 0.977 109.795 108.800 0.030 0.000 2.873 34 G HA2 0.535 4.495 3.960 0.000 0.000 0.340 34 G HA3 0.535 4.495 3.960 0.000 0.000 0.340 34 G C -0.224 174.550 174.900 -0.211 0.000 1.171 34 G CA -0.479 44.566 45.100 -0.092 0.000 1.113 34 G HN 0.672 nan 8.290 nan 0.000 0.471 35 A N 4.137 126.588 122.820 -0.615 0.000 2.536 35 A HA 0.502 4.822 4.320 0.000 0.000 0.234 35 A C -1.438 175.921 177.584 -0.374 0.000 1.076 35 A CA -0.524 50.956 52.037 -0.928 0.000 0.769 35 A CB -0.167 17.966 19.000 -1.445 0.000 1.020 35 A HN 0.522 nan 8.150 nan 0.000 0.508 36 P HA 0.033 nan 4.420 nan 0.000 0.268 36 P C -0.085 177.132 177.300 -0.139 0.000 1.189 36 P CA 0.288 63.308 63.100 -0.133 0.000 0.771 36 P CB 0.312 31.962 31.700 -0.084 0.000 0.822 37 E N 0.517 120.664 120.200 -0.089 0.000 2.384 37 E HA 0.267 4.617 4.350 0.000 0.000 0.266 37 E C 0.537 177.105 176.600 -0.053 0.000 1.012 37 E CA 0.157 56.517 56.400 -0.068 0.000 0.901 37 E CB -0.014 29.659 29.700 -0.045 0.000 0.967 37 E HN 0.521 nan 8.360 nan 0.000 0.435 38 G N 3.553 112.327 108.800 -0.044 0.000 3.964 38 G HA2 0.483 4.443 3.960 0.000 0.000 0.289 38 G HA3 0.483 4.443 3.960 0.000 0.000 0.289 38 G C -0.078 174.788 174.900 -0.057 0.000 1.176 38 G CA 0.045 45.114 45.100 -0.053 0.000 1.553 38 G HN 0.661 nan 8.290 nan 0.000 0.588 39 A N 0.941 123.702 122.820 -0.098 0.000 2.386 39 A HA 0.640 4.960 4.320 0.000 0.000 0.246 39 A C -0.361 177.127 177.584 -0.160 0.000 1.089 39 A CA -0.192 51.775 52.037 -0.116 0.000 0.790 39 A CB 0.885 19.797 19.000 -0.147 0.000 1.042 39 A HN 1.040 nan 8.150 nan 0.000 0.497 40 L N 0.997 122.157 121.223 -0.104 0.000 2.376 40 L HA 0.571 4.911 4.340 0.000 0.000 0.275 40 L C -1.828 175.093 176.870 0.085 0.000 0.987 40 L CA -0.345 54.463 54.840 -0.054 0.000 0.828 40 L CB 1.267 43.331 42.059 0.010 0.000 1.249 40 L HN 0.556 nan 8.230 nan 0.000 0.409 41 Y N 5.818 126.091 120.300 -0.045 0.000 2.341 41 Y HA 0.578 5.128 4.550 0.000 0.000 0.340 41 Y C -0.469 175.415 175.900 -0.027 0.000 0.997 41 Y CA -1.055 57.012 58.100 -0.054 0.000 1.149 41 Y CB 1.419 39.846 38.460 -0.055 0.000 1.171 41 Y HN 0.390 nan 8.280 nan 0.000 0.494 42 L N 5.053 126.348 121.223 0.119 0.000 2.333 42 L HA 0.537 4.877 4.340 0.000 0.000 0.280 42 L C -0.210 176.671 176.870 0.018 0.000 1.004 42 L CA -1.061 53.823 54.840 0.074 0.000 0.820 42 L CB 1.502 43.600 42.059 0.064 0.000 1.247 42 L HN 0.557 nan 8.230 nan 0.000 0.416 43 R N 3.771 124.290 120.500 0.031 0.000 2.589 43 R HA 0.544 4.884 4.340 0.000 0.000 0.293 43 R C 0.254 176.542 176.300 -0.019 0.000 0.963 43 R CA -0.475 55.630 56.100 0.008 0.000 0.905 43 R CB 2.077 32.404 30.300 0.044 0.000 1.144 43 R HN 0.608 nan 8.270 nan 0.000 0.459 44 M N 0.528 120.077 119.600 -0.085 0.000 2.338 44 M HA 0.093 4.573 4.480 0.000 0.000 0.276 44 M C -0.518 175.845 176.300 0.104 0.000 1.057 44 M CA 0.380 55.590 55.300 -0.150 0.000 1.079 44 M CB 0.555 32.849 32.600 -0.510 0.000 1.547 44 M HN 0.694 nan 8.290 nan 0.000 0.549 45 D N -1.525 118.928 120.400 0.088 0.000 4.216 45 D HA -0.039 4.601 4.640 0.000 0.000 0.363 45 D C -0.767 175.604 176.300 0.119 0.000 1.625 45 D CA -0.127 53.946 54.000 0.121 0.000 0.968 45 D CB -0.473 40.397 40.800 0.117 0.000 1.502 45 D HN 0.019 nan 8.370 nan 0.000 0.617 46 D N -1.011 119.476 120.400 0.146 0.000 2.340 46 D HA 0.134 4.774 4.640 0.000 0.000 0.220 46 D C 0.152 176.490 176.300 0.064 0.000 1.039 46 D CA -0.274 53.772 54.000 0.077 0.000 0.866 46 D CB -0.389 40.437 40.800 0.043 0.000 0.913 46 D HN 0.045 nan 8.370 nan 0.000 0.523 47 F N 1.287 121.205 119.950 -0.054 0.000 2.607 47 F HA 0.137 4.665 4.527 0.000 0.000 0.374 47 F C -1.067 174.656 175.800 -0.130 0.000 1.104 47 F CA -2.072 55.879 58.000 -0.081 0.000 1.296 47 F CB 0.616 39.580 39.000 -0.060 0.000 1.085 47 F HN -0.131 nan 8.300 nan 0.000 0.584 48 P HA -0.110 nan 4.420 nan 0.000 0.216 48 P C -0.700 176.478 177.300 -0.204 0.000 1.150 48 P CA 1.805 64.792 63.100 -0.188 0.000 0.843 48 P CB 0.263 31.788 31.700 -0.293 0.000 0.787 49 A N -2.073 120.621 122.820 -0.210 0.000 2.547 49 A HA 0.512 4.832 4.320 0.000 0.000 0.297 49 A C 0.494 178.045 177.584 -0.056 0.000 1.056 49 A CA -0.635 51.277 52.037 -0.209 0.000 0.688 49 A CB 1.169 19.849 19.000 -0.533 0.000 1.282 49 A HN -0.184 nan 8.150 nan 0.000 0.400 50 R N 0.223 120.688 120.500 -0.059 0.000 2.167 50 R HA 0.177 4.517 4.340 0.000 0.000 0.201 50 R C -0.381 175.879 176.300 -0.067 0.000 1.024 50 R CA 0.360 56.414 56.100 -0.076 0.000 1.053 50 R CB 0.195 30.381 30.300 -0.190 0.000 0.987 50 R HN 0.467 nan 8.270 nan 0.000 0.493 51 L N 1.791 122.968 121.223 -0.078 0.000 2.301 51 L HA 0.346 4.686 4.340 0.000 0.000 0.278 51 L C -1.031 175.794 176.870 -0.075 0.000 1.022 51 L CA -0.564 54.231 54.840 -0.074 0.000 0.854 51 L CB 1.752 43.771 42.059 -0.067 0.000 1.226 51 L HN -0.268 nan 8.230 nan 0.000 0.429 52 V N 6.116 125.985 119.914 -0.076 0.000 2.364 52 V HA 0.413 4.533 4.120 0.000 0.000 0.272 52 V C -0.176 175.868 176.094 -0.083 0.000 1.036 52 V CA -0.527 61.759 62.300 -0.022 0.000 0.880 52 V CB 1.579 33.372 31.823 -0.051 0.000 0.991 52 V HN 0.467 nan 8.190 nan 0.000 0.460 53 V N 6.584 126.433 119.914 -0.108 0.000 2.357 53 V HA 0.480 4.600 4.120 0.000 0.000 0.284 53 V C -0.077 175.963 176.094 -0.091 0.000 1.018 53 V CA -0.575 61.597 62.300 -0.214 0.000 0.841 53 V CB 1.735 33.291 31.823 -0.445 0.000 0.991 53 V HN 0.712 nan 8.190 nan 0.000 0.437 54 V N 4.115 123.995 119.914 -0.056 0.000 2.513 54 V HA 0.743 4.863 4.120 0.000 0.000 0.299 54 V C -2.682 173.422 176.094 0.016 0.000 1.035 54 V CA -2.859 59.433 62.300 -0.013 0.000 0.889 54 V CB 1.764 33.587 31.823 -0.001 0.000 0.988 54 V HN 0.647 nan 8.190 nan 0.000 0.440 55 P HA 0.528 nan 4.420 nan 0.000 0.268 55 P C 0.275 177.604 177.300 0.048 0.000 1.204 55 P CA 0.768 63.892 63.100 0.042 0.000 0.768 55 P CB 0.889 32.605 31.700 0.027 0.000 0.842 56 G N 1.761 110.599 108.800 0.062 0.000 2.561 56 G HA2 0.189 4.150 3.960 0.000 0.000 0.310 56 G HA3 0.189 4.150 3.960 0.000 0.000 0.310 56 G C -0.305 174.620 174.900 0.041 0.000 1.292 56 G CA -0.510 44.628 45.100 0.064 0.000 0.811 56 G HN 0.357 nan 8.290 nan 0.000 0.482 57 E N -0.552 119.661 120.200 0.021 0.000 2.415 57 E HA 0.133 4.483 4.350 0.000 0.000 0.197 57 E C -0.110 176.280 176.600 -0.350 0.000 1.007 57 E CA 0.197 56.512 56.400 -0.142 0.000 0.890 57 E CB 0.352 29.935 29.700 -0.195 0.000 0.891 57 E HN 0.440 nan 8.360 nan 0.000 0.496 58 H N 0.632 119.743 119.070 0.068 0.000 2.670 58 H HA 0.248 4.804 4.556 0.000 0.000 0.361 58 H C -0.639 174.763 175.328 0.123 0.000 1.169 58 H CA -0.677 55.422 56.048 0.084 0.000 1.198 58 H CB 1.408 31.214 29.762 0.074 0.000 1.700 58 H HN -0.016 nan 8.280 nan 0.000 0.542 59 D N 2.902 123.465 120.400 0.272 0.000 2.422 59 D HA 0.237 4.877 4.640 0.000 0.000 0.227 59 D C 0.264 176.753 176.300 0.315 0.000 1.190 59 D CA 0.099 54.288 54.000 0.315 0.000 0.905 59 D CB 1.329 42.311 40.800 0.303 0.000 1.034 59 D HN 0.230 nan 8.370 nan 0.000 0.507 60 R N 0.951 121.606 120.500 0.258 0.000 2.764 60 R HA 0.377 4.717 4.340 0.000 0.000 0.270 60 R C -1.038 175.294 176.300 0.055 0.000 1.014 60 R CA -1.112 55.068 56.100 0.133 0.000 0.904 60 R CB 2.002 32.347 30.300 0.076 0.000 1.236 60 R HN 0.203 nan 8.270 nan 0.000 0.466 61 L N 2.286 123.483 121.223 -0.044 0.000 2.331 61 L HA 0.233 4.573 4.340 0.000 0.000 0.278 61 L C 0.250 177.102 176.870 -0.030 0.000 1.106 61 L CA 0.432 55.223 54.840 -0.081 0.000 0.824 61 L CB 0.757 42.737 42.059 -0.132 0.000 1.142 61 L HN 0.663 nan 8.230 nan 0.000 0.443 62 L N 2.400 123.615 121.223 -0.014 0.000 2.187 62 L HA 0.293 4.633 4.340 0.000 0.000 0.197 62 L C 0.048 176.923 176.870 0.009 0.000 1.090 62 L CA 0.368 55.211 54.840 0.005 0.000 0.781 62 L CB -0.018 42.052 42.059 0.019 0.000 0.956 62 L HN 0.593 nan 8.230 nan 0.000 0.463 63 E N -0.975 119.237 120.200 0.021 0.000 2.331 63 E HA 0.546 4.896 4.350 0.000 0.000 0.275 63 E C -1.158 175.442 176.600 0.000 0.000 0.895 63 E CA -0.431 55.987 56.400 0.031 0.000 0.753 63 E CB 1.982 31.731 29.700 0.081 0.000 1.216 63 E HN 0.144 nan 8.360 nan 0.000 0.434 64 A N 1.612 124.410 122.820 -0.036 0.000 2.320 64 A HA 0.685 5.005 4.320 0.000 0.000 0.287 64 A C 0.322 177.675 177.584 -0.386 0.000 1.181 64 A CA 0.009 51.925 52.037 -0.202 0.000 0.831 64 A CB 0.433 19.385 19.000 -0.080 0.000 1.102 64 A HN 0.545 nan 8.150 nan 0.000 0.513 65 G N 1.143 109.466 108.800 -0.795 0.000 2.343 65 G HA2 0.517 4.477 3.960 0.000 0.000 0.319 65 G HA3 0.517 4.477 3.960 0.000 0.000 0.319 65 G C -1.057 173.372 174.900 -0.786 0.000 1.126 65 G CA -0.473 44.017 45.100 -1.016 0.000 0.889 65 G HN 0.671 nan 8.290 nan 0.000 0.457 66 W N 1.207 122.388 121.300 -0.198 0.000 2.538 66 W HA 0.439 5.099 4.660 0.000 0.000 0.322 66 W C 0.200 176.312 176.519 -0.679 0.000 1.028 66 W CA -0.764 56.423 57.345 -0.263 0.000 1.228 66 W CB 1.895 31.297 29.460 -0.097 0.000 1.356 66 W HN 0.518 nan 8.180 nan 0.000 0.452 67 E N 2.769 122.643 120.200 -0.543 0.000 2.249 67 E HA 0.503 4.853 4.350 0.000 0.000 0.280 67 E C -0.775 175.637 176.600 -0.314 0.000 1.016 67 E CA -0.284 55.631 56.400 -0.808 0.000 0.830 67 E CB 0.842 30.319 29.700 -0.371 0.000 1.081 67 E HN 0.448 nan 8.360 nan 0.000 0.395 68 C N 2.952 122.090 119.300 -0.270 0.000 2.470 68 C HA 0.534 4.994 4.460 0.000 0.000 0.341 68 C C 1.487 176.458 174.990 -0.032 0.000 1.190 68 C CA -0.304 58.648 59.018 -0.110 0.000 1.904 68 C CB 1.088 28.786 27.740 -0.069 0.000 2.354 68 C HN 0.987 nan 8.230 nan 0.000 0.509 69 A N 1.764 124.563 122.820 -0.035 0.000 2.015 69 A HA 0.091 4.411 4.320 0.000 0.000 0.219 69 A C 0.594 178.178 177.584 0.001 0.000 1.163 69 A CA 1.788 53.820 52.037 -0.007 0.000 0.646 69 A CB -0.480 18.504 19.000 -0.026 0.000 0.806 69 A HN 1.084 nan 8.150 nan 0.000 0.448 70 N N -5.205 113.455 118.700 -0.066 0.000 3.514 70 N HA 0.346 5.086 4.740 0.000 0.000 0.268 70 N C 0.296 175.471 175.510 -0.557 0.000 1.391 70 N CA 0.065 52.978 53.050 -0.229 0.000 0.821 70 N CB 0.122 38.523 38.487 -0.143 0.000 1.563 70 N HN 0.154 nan 8.380 nan 0.000 0.426 71 A N -0.395 121.940 122.820 -0.808 0.000 1.940 71 A HA -0.161 4.159 4.320 0.000 0.000 0.219 71 A C 1.678 179.085 177.584 -0.294 0.000 1.176 71 A CA 1.950 53.540 52.037 -0.745 0.000 0.631 71 A CB -0.854 17.923 19.000 -0.373 0.000 0.814 71 A HN 0.728 nan 8.150 nan 0.000 0.446 72 E N -0.759 119.318 120.200 -0.205 0.000 2.107 72 E HA -0.090 4.260 4.350 0.000 0.000 0.191 72 E C 2.152 178.682 176.600 -0.117 0.000 0.982 72 E CA 0.755 57.080 56.400 -0.124 0.000 0.809 72 E CB -0.289 29.354 29.700 -0.095 0.000 0.756 72 E HN 0.566 nan 8.360 nan 0.000 0.459 73 G N 1.772 110.495 108.800 -0.129 0.000 2.440 73 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 73 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 73 G C 1.595 176.433 174.900 -0.102 0.000 1.154 73 G CA 0.322 45.356 45.100 -0.111 0.000 0.767 73 G HN 0.214 nan 8.290 nan 0.000 0.552 74 L N -0.283 120.888 121.223 -0.086 0.000 2.012 74 L HA -0.149 4.191 4.340 0.000 0.000 0.210 74 L C 3.030 179.858 176.870 -0.070 0.000 1.073 74 L CA 1.979 56.796 54.840 -0.037 0.000 0.748 74 L CB -0.293 41.812 42.059 0.078 0.000 0.891 74 L HN 0.271 nan 8.230 nan 0.000 0.431 75 Q N 0.183 119.941 119.800 -0.069 0.000 2.152 75 Q HA -0.291 4.049 4.340 0.000 0.000 0.206 75 Q C 2.003 177.945 176.000 -0.097 0.000 0.985 75 Q CA 1.910 57.671 55.803 -0.070 0.000 0.863 75 Q CB -0.247 28.460 28.738 -0.052 0.000 0.904 75 Q HN 0.386 nan 8.270 nan 0.000 0.422 76 E N -0.720 119.417 120.200 -0.105 0.000 2.153 76 E HA -0.165 4.185 4.350 0.000 0.000 0.194 76 E C 1.498 178.005 176.600 -0.155 0.000 0.988 76 E CA 0.931 57.261 56.400 -0.117 0.000 0.811 76 E CB 0.076 29.709 29.700 -0.112 0.000 0.746 76 E HN 0.368 nan 8.360 nan 0.000 0.466 77 I N 0.765 121.229 120.570 -0.177 0.000 2.333 77 I HA -0.155 4.015 4.170 0.000 0.000 0.246 77 I C 2.452 178.368 176.117 -0.335 0.000 1.106 77 I CA 0.794 61.951 61.300 -0.239 0.000 1.411 77 I CB -0.986 36.900 38.000 -0.191 0.000 1.082 77 I HN 0.084 nan 8.210 nan 0.000 0.420 78 R N 0.926 121.224 120.500 -0.337 0.000 2.112 78 R HA -0.225 4.116 4.340 0.000 0.000 0.242 78 R C 1.978 178.144 176.300 -0.223 0.000 1.137 78 R CA 1.784 57.631 56.100 -0.421 0.000 0.944 78 R CB -0.526 29.641 30.300 -0.222 0.000 0.857 78 R HN 0.403 nan 8.270 nan 0.000 0.435 79 N N 0.620 119.234 118.700 -0.143 0.000 2.149 79 N HA -0.155 4.585 4.740 0.000 0.000 0.188 79 N C 1.729 177.170 175.510 -0.116 0.000 1.019 79 N CA 1.332 54.326 53.050 -0.092 0.000 0.857 79 N CB -0.233 38.206 38.487 -0.080 0.000 0.997 79 N HN 0.277 nan 8.380 nan 0.000 0.426 80 R N -0.321 120.074 120.500 -0.174 0.000 2.115 80 R HA 0.058 4.398 4.340 0.000 0.000 0.226 80 R C 1.493 177.666 176.300 -0.213 0.000 1.100 80 R CA 0.475 56.457 56.100 -0.196 0.000 0.980 80 R CB -0.106 30.049 30.300 -0.241 0.000 0.875 80 R HN 0.088 nan 8.270 nan 0.000 0.445 81 L N 1.026 122.094 121.223 -0.258 0.000 2.131 81 L HA -0.099 4.241 4.340 0.000 0.000 0.206 81 L C 1.541 178.385 176.870 -0.043 0.000 1.087 81 L CA 1.721 56.424 54.840 -0.229 0.000 0.767 81 L CB -0.756 41.059 42.059 -0.407 0.000 0.917 81 L HN 0.067 nan 8.230 nan 0.000 0.441 82 D N -0.631 119.775 120.400 0.009 0.000 2.123 82 D HA -0.204 4.436 4.640 0.000 0.000 0.196 82 D C 2.267 178.568 176.300 0.002 0.000 0.992 82 D CA 0.937 54.964 54.000 0.045 0.000 0.833 82 D CB -0.085 40.750 40.800 0.059 0.000 0.954 82 D HN 0.136 nan 8.370 nan 0.000 0.455 83 L N 0.756 121.963 121.223 -0.027 0.000 2.127 83 L HA -0.187 4.153 4.340 0.000 0.000 0.211 83 L C 1.974 178.840 176.870 -0.008 0.000 1.089 83 L CA 1.646 56.471 54.840 -0.025 0.000 0.757 83 L CB -0.117 41.914 42.059 -0.046 0.000 0.899 83 L HN -0.121 nan 8.230 nan 0.000 0.434 84 E N -0.837 119.358 120.200 -0.009 0.000 2.340 84 E HA 0.127 4.477 4.350 0.000 0.000 0.194 84 E C 1.414 178.037 176.600 0.037 0.000 0.996 84 E CA 0.747 57.164 56.400 0.028 0.000 0.869 84 E CB 0.134 29.850 29.700 0.026 0.000 0.835 84 E HN 0.389 nan 8.360 nan 0.000 0.493 85 G N 0.326 109.141 108.800 0.025 0.000 2.143 85 G HA2 -0.268 3.692 3.960 0.000 0.000 0.249 85 G HA3 -0.268 3.692 3.960 0.000 0.000 0.249 85 G C 0.218 175.139 174.900 0.035 0.000 0.981 85 G CA 0.474 45.589 45.100 0.024 0.000 0.665 85 G HN 0.281 nan 8.290 nan 0.000 0.528 86 T N 3.050 117.638 114.554 0.057 0.000 2.765 86 T HA 0.410 4.760 4.350 0.000 0.000 0.284 86 T C -1.825 172.933 174.700 0.096 0.000 0.946 86 T CA -0.133 62.015 62.100 0.081 0.000 1.185 86 T CB 1.095 70.034 68.868 0.118 0.000 0.887 86 T HN 0.203 nan 8.240 nan 0.000 0.532 87 P HA 0.194 nan 4.420 nan 0.000 0.264 87 P C -0.978 176.408 177.300 0.144 0.000 1.193 87 P CA -0.136 62.983 63.100 0.031 0.000 0.763 87 P CB 0.044 31.756 31.700 0.021 0.000 0.810 88 Y N -0.586 119.735 120.300 0.034 0.000 2.534 88 Y HA 0.669 5.219 4.550 0.000 0.000 0.345 88 Y C -0.708 175.248 175.900 0.094 0.000 1.031 88 Y CA -1.518 56.645 58.100 0.105 0.000 1.022 88 Y CB 1.578 40.068 38.460 0.051 0.000 1.292 88 Y HN 0.086 nan 8.280 nan 0.000 0.459 89 K N 2.114 122.653 120.400 0.231 0.000 2.156 89 K HA 0.332 4.652 4.320 0.000 0.000 0.254 89 K C -0.684 176.059 176.600 0.238 0.000 0.950 89 K CA -1.024 55.343 56.287 0.133 0.000 0.849 89 K CB 1.266 33.832 32.500 0.109 0.000 1.100 89 K HN 0.602 nan 8.250 nan 0.000 0.434 90 E N 1.141 121.444 120.200 0.171 0.000 2.354 90 E HA 0.154 4.504 4.350 0.000 0.000 0.269 90 E C -0.334 176.348 176.600 0.135 0.000 1.036 90 E CA -0.268 56.240 56.400 0.180 0.000 0.876 90 E CB 1.304 31.086 29.700 0.137 0.000 1.009 90 E HN 0.671 nan 8.360 nan 0.000 0.416 91 A N 2.515 125.415 122.820 0.133 0.000 2.466 91 A HA 0.226 4.546 4.320 0.000 0.000 0.238 91 A C 0.748 178.372 177.584 0.066 0.000 1.074 91 A CA -0.044 52.051 52.037 0.097 0.000 0.774 91 A CB -0.098 18.957 19.000 0.092 0.000 1.015 91 A HN 0.655 nan 8.150 nan 0.000 0.498 92 T N -1.313 113.271 114.554 0.049 0.000 2.788 92 T HA 0.511 4.861 4.350 0.000 0.000 0.280 92 T C 1.328 176.042 174.700 0.022 0.000 0.984 92 T CA -0.012 62.108 62.100 0.033 0.000 0.972 92 T CB 1.022 69.906 68.868 0.027 0.000 1.039 92 T HN 1.264 nan 8.240 nan 0.000 0.530 93 A N 0.614 123.443 122.820 0.016 0.000 1.933 93 A HA 0.197 4.517 4.320 0.000 0.000 0.218 93 A C 2.593 180.176 177.584 -0.001 0.000 1.175 93 A CA 1.724 53.765 52.037 0.007 0.000 0.628 93 A CB -1.507 17.497 19.000 0.006 0.000 0.814 93 A HN 1.217 nan 8.150 nan 0.000 0.444 94 A N -0.428 122.393 122.820 0.001 0.000 1.968 94 A HA -0.086 4.234 4.320 0.000 0.000 0.217 94 A C 1.898 179.475 177.584 -0.012 0.000 1.169 94 A CA 1.439 53.473 52.037 -0.006 0.000 0.638 94 A CB -0.373 18.626 19.000 -0.002 0.000 0.812 94 A HN 0.630 nan 8.150 nan 0.000 0.446 95 E N -0.446 119.751 120.200 -0.005 0.000 2.047 95 E HA -0.156 4.194 4.350 0.000 0.000 0.191 95 E C 1.816 178.397 176.600 -0.031 0.000 0.987 95 E CA 1.014 57.409 56.400 -0.009 0.000 0.799 95 E CB -0.231 29.480 29.700 0.019 0.000 0.752 95 E HN 0.390 nan 8.360 nan 0.000 0.449 96 L N 1.036 122.246 121.223 -0.021 0.000 1.971 96 L HA -0.234 4.106 4.340 0.000 0.000 0.215 96 L C 2.445 179.274 176.870 -0.069 0.000 1.072 96 L CA 2.111 56.925 54.840 -0.042 0.000 0.758 96 L CB -1.489 40.556 42.059 -0.023 0.000 0.889 96 L HN 0.099 nan 8.230 nan 0.000 0.433 97 A N -0.625 122.164 122.820 -0.050 0.000 1.903 97 A HA -0.343 3.977 4.320 0.000 0.000 0.219 97 A C 2.165 179.708 177.584 -0.069 0.000 1.191 97 A CA 2.332 54.336 52.037 -0.054 0.000 0.638 97 A CB -1.032 17.948 19.000 -0.032 0.000 0.823 97 A HN 0.522 nan 8.150 nan 0.000 0.451 98 D N -1.258 119.104 120.400 -0.065 0.000 2.084 98 D HA -0.137 4.503 4.640 0.000 0.000 0.194 98 D C 2.125 178.331 176.300 -0.156 0.000 0.990 98 D CA 1.427 55.384 54.000 -0.071 0.000 0.826 98 D CB -0.075 40.694 40.800 -0.051 0.000 0.971 98 D HN 0.401 nan 8.370 nan 0.000 0.453 99 R N -0.589 119.785 120.500 -0.209 0.000 2.236 99 R HA 0.238 4.578 4.340 0.000 0.000 0.208 99 R C 0.232 176.306 176.300 -0.376 0.000 1.036 99 R CA 0.266 56.149 56.100 -0.361 0.000 1.001 99 R CB 0.094 30.196 30.300 -0.329 0.000 0.896 99 R HN 0.102 nan 8.270 nan 0.000 0.464 100 R N -0.368 119.979 120.500 -0.255 0.000 3.423 100 R HA -0.122 4.218 4.340 0.000 0.000 0.271 100 R C -0.558 175.594 176.300 -0.247 0.000 1.093 100 R CA 0.702 56.665 56.100 -0.228 0.000 0.730 100 R CB -2.438 27.713 30.300 -0.248 0.000 1.190 100 R HN 0.200 nan 8.270 nan 0.000 0.437 101 V N -4.387 115.398 119.914 -0.215 0.000 3.113 101 V HA 0.448 4.568 4.120 0.000 0.000 0.316 101 V C 0.971 176.986 176.094 -0.133 0.000 1.125 101 V CA -0.237 61.955 62.300 -0.179 0.000 1.026 101 V CB 2.140 33.852 31.823 -0.185 0.000 1.080 101 V HN 0.123 nan 8.190 nan 0.000 0.444 102 D N -0.399 119.890 120.400 -0.185 0.000 2.324 102 D HA 0.162 4.802 4.640 0.000 0.000 0.212 102 D C 0.320 176.513 176.300 -0.178 0.000 0.984 102 D CA 0.600 54.479 54.000 -0.202 0.000 0.885 102 D CB 0.820 41.452 40.800 -0.279 0.000 0.996 102 D HN 0.803 nan 8.370 nan 0.000 0.505 103 E N -0.241 119.819 120.200 -0.233 0.000 2.413 103 E HA 0.413 4.763 4.350 0.000 0.000 0.277 103 E C -0.961 175.692 176.600 0.088 0.000 0.958 103 E CA -0.711 55.679 56.400 -0.017 0.000 0.779 103 E CB 2.828 32.600 29.700 0.120 0.000 1.278 103 E HN -0.057 nan 8.360 nan 0.000 0.456 104 M N 3.226 122.918 119.600 0.153 0.000 2.373 104 M HA 0.363 4.843 4.480 0.000 0.000 0.290 104 M C -2.098 174.335 176.300 0.223 0.000 1.143 104 M CA -0.532 54.903 55.300 0.225 0.000 0.949 104 M CB 1.754 34.486 32.600 0.221 0.000 1.756 104 M HN 0.712 nan 8.290 nan 0.000 0.494 105 I N 2.178 122.906 120.570 0.262 0.000 2.493 105 I HA 0.679 4.849 4.170 0.000 0.000 0.298 105 I C -1.075 175.269 176.117 0.378 0.000 0.998 105 I CA -0.796 60.697 61.300 0.322 0.000 1.137 105 I CB 1.943 40.094 38.000 0.252 0.000 1.310 105 I HN 0.758 nan 8.210 nan 0.000 0.445 106 R N 5.953 126.690 120.500 0.396 0.000 2.562 106 R HA 0.781 5.121 4.340 0.000 0.000 0.298 106 R C -1.332 175.269 176.300 0.503 0.000 0.961 106 R CA -0.497 55.791 56.100 0.313 0.000 0.881 106 R CB 1.679 32.094 30.300 0.192 0.000 1.159 106 R HN 0.749 nan 8.270 nan 0.000 0.450 107 F N -0.851 119.201 119.950 0.169 0.000 2.985 107 F HA 0.861 5.388 4.527 0.000 0.000 0.322 107 F C -1.693 174.170 175.800 0.104 0.000 1.187 107 F CA -1.644 56.444 58.000 0.148 0.000 0.910 107 F CB 0.970 40.086 39.000 0.194 0.000 1.411 107 F HN 0.570 nan 8.300 nan 0.000 0.492 108 A N 0.728 123.690 122.820 0.236 0.000 2.435 108 A HA 0.652 4.972 4.320 0.000 0.000 0.304 108 A C -1.279 176.265 177.584 -0.066 0.000 1.064 108 A CA -0.405 51.646 52.037 0.024 0.000 0.727 108 A CB 0.970 19.966 19.000 -0.006 0.000 1.284 108 A HN 0.946 nan 8.150 nan 0.000 0.415 109 D N 1.538 121.781 120.400 -0.261 0.000 2.384 109 D HA 0.293 4.933 4.640 0.000 0.000 0.244 109 D C -1.998 173.962 176.300 -0.566 0.000 1.251 109 D CA -1.480 52.031 54.000 -0.816 0.000 0.961 109 D CB 0.044 40.520 40.800 -0.540 0.000 1.116 109 D HN 0.112 nan 8.370 nan 0.000 0.484 110 P HA -0.019 nan 4.420 nan 0.000 0.222 110 P C 0.839 178.016 177.300 -0.206 0.000 1.147 110 P CA 0.917 63.814 63.100 -0.338 0.000 0.790 110 P CB 0.104 31.630 31.700 -0.290 0.000 0.780 111 S N -1.478 114.110 115.700 -0.187 0.000 2.607 111 S HA 0.215 4.685 4.470 0.000 0.000 0.224 111 S C 1.691 176.236 174.600 -0.091 0.000 0.969 111 S CA 0.869 58.999 58.200 -0.116 0.000 0.927 111 S CB -0.822 62.321 63.200 -0.096 0.000 0.772 111 S HN 0.358 nan 8.310 nan 0.000 0.533 112 G N 1.787 110.523 108.800 -0.106 0.000 2.175 112 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 112 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 112 G C -0.154 174.714 174.900 -0.053 0.000 0.982 112 G CA -0.350 44.707 45.100 -0.073 0.000 0.641 112 G HN 0.546 nan 8.290 nan 0.000 0.527 113 N N 0.231 118.903 118.700 -0.047 0.000 2.411 113 N HA 0.354 5.094 4.740 0.000 0.000 0.261 113 N C 0.158 175.659 175.510 -0.014 0.000 1.248 113 N CA 0.438 53.481 53.050 -0.012 0.000 0.885 113 N CB 0.475 38.980 38.487 0.030 0.000 1.062 113 N HN 0.293 nan 8.380 nan 0.000 0.471 114 C N 3.807 123.100 119.300 -0.011 0.000 2.307 114 C HA 0.415 4.875 4.460 0.000 0.000 0.340 114 C C -0.342 174.620 174.990 -0.047 0.000 1.275 114 C CA -0.771 58.226 59.018 -0.035 0.000 1.811 114 C CB -0.478 27.256 27.740 -0.010 0.000 2.372 114 C HN 0.517 nan 8.230 nan 0.000 0.531 115 L N 3.677 124.781 121.223 -0.198 0.000 2.334 115 L HA 0.556 4.896 4.340 0.000 0.000 0.273 115 L C 0.137 176.875 176.870 -0.219 0.000 1.013 115 L CA -0.265 54.443 54.840 -0.221 0.000 0.816 115 L CB 0.918 42.650 42.059 -0.545 0.000 1.278 115 L HN 0.658 nan 8.230 nan 0.000 0.431 116 E N 1.660 121.859 120.200 -0.000 0.000 2.186 116 E HA 0.447 4.798 4.350 0.000 0.000 0.255 116 E C -1.161 175.577 176.600 0.230 0.000 0.881 116 E CA -0.446 56.025 56.400 0.118 0.000 0.752 116 E CB 2.232 32.058 29.700 0.210 0.000 1.176 116 E HN 0.235 nan 8.360 nan 0.000 0.421 117 V N 5.004 125.075 119.914 0.262 0.000 2.407 117 V HA 0.451 4.571 4.120 0.000 0.000 0.278 117 V C -0.341 175.917 176.094 0.274 0.000 1.037 117 V CA -0.496 61.956 62.300 0.254 0.000 0.900 117 V CB -0.177 31.809 31.823 0.271 0.000 0.983 117 V HN 0.502 nan 8.190 nan 0.000 0.459 118 F N 3.613 123.657 119.950 0.157 0.000 2.640 118 F HA 0.868 5.396 4.527 0.000 0.000 0.324 118 F C -0.589 175.315 175.800 0.172 0.000 1.077 118 F CA -0.858 57.224 58.000 0.136 0.000 0.965 118 F CB 1.780 40.859 39.000 0.130 0.000 1.351 118 F HN 0.676 nan 8.300 nan 0.000 0.487 119 H N -1.149 118.116 119.070 0.324 0.000 3.016 119 H HA 0.538 5.094 4.556 0.000 0.000 0.362 119 H C 0.100 175.602 175.328 0.290 0.000 1.233 119 H CA -1.112 55.072 56.048 0.227 0.000 1.124 119 H CB 1.485 31.296 29.762 0.081 0.000 1.850 119 H HN 1.642 nan 8.280 nan 0.000 0.549 120 G N 1.409 110.321 108.800 0.185 0.000 2.204 120 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 120 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 120 G C 0.186 175.084 174.900 -0.003 0.000 1.062 120 G CA 0.372 45.505 45.100 0.056 0.000 0.798 120 G HN 0.929 nan 8.290 nan 0.000 0.496 121 T N 0.260 114.839 114.554 0.043 0.000 2.930 121 T HA 0.575 4.925 4.350 0.000 0.000 0.306 121 T C 1.210 175.793 174.700 -0.194 0.000 1.045 121 T CA 0.961 62.968 62.100 -0.156 0.000 1.134 121 T CB 0.442 69.128 68.868 -0.304 0.000 0.961 121 T HN 1.740 nan 8.240 nan 0.000 0.545 122 A N 4.900 127.584 122.820 -0.228 0.000 2.445 122 A HA 0.573 4.893 4.320 0.000 0.000 0.242 122 A C -0.124 177.283 177.584 -0.295 0.000 1.075 122 A CA -0.262 51.656 52.037 -0.199 0.000 0.777 122 A CB 0.022 18.916 19.000 -0.176 0.000 1.013 122 A HN 0.862 nan 8.150 nan 0.000 0.493 123 L N 1.011 122.086 121.223 -0.246 0.000 2.323 123 L HA 0.512 4.852 4.340 0.000 0.000 0.265 123 L C -0.093 176.447 176.870 -0.550 0.000 1.012 123 L CA -0.757 53.871 54.840 -0.353 0.000 0.820 123 L CB 1.794 43.729 42.059 -0.207 0.000 1.334 123 L HN 0.642 nan 8.230 nan 0.000 0.427 124 E N 0.626 120.517 120.200 -0.514 0.000 2.183 124 E HA 0.294 4.644 4.350 0.000 0.000 0.271 124 E C -0.379 175.930 176.600 -0.485 0.000 0.919 124 E CA -0.521 55.597 56.400 -0.471 0.000 0.781 124 E CB 1.855 31.434 29.700 -0.201 0.000 1.140 124 E HN 0.535 nan 8.360 nan 0.000 0.402 125 H N 0.840 119.913 119.070 0.005 0.000 2.740 125 H HA 0.177 4.733 4.556 0.000 0.000 0.265 125 H C 0.149 175.487 175.328 0.017 0.000 0.978 125 H CA 0.063 56.118 56.048 0.012 0.000 1.198 125 H CB 0.996 30.762 29.762 0.007 0.000 1.467 125 H HN 0.146 nan 8.280 nan 0.000 0.511 126 R N 2.066 122.615 120.500 0.082 0.000 2.543 126 R HA 0.228 4.568 4.340 0.000 0.000 0.277 126 R C 0.219 176.549 176.300 0.050 0.000 1.074 126 R CA -0.416 55.720 56.100 0.060 0.000 1.076 126 R CB 1.283 31.606 30.300 0.038 0.000 0.993 126 R HN 0.052 nan 8.270 nan 0.000 0.459 127 R N 1.161 121.690 120.500 0.048 0.000 2.538 127 R HA 0.027 4.367 4.340 0.000 0.000 0.282 127 R C -0.221 176.104 176.300 0.042 0.000 1.009 127 R CA -0.043 56.085 56.100 0.047 0.000 1.063 127 R CB 0.393 30.715 30.300 0.037 0.000 0.945 127 R HN 0.291 nan 8.270 nan 0.000 0.414 128 V N 5.151 125.098 119.914 0.054 0.000 2.389 128 V HA 0.106 4.226 4.120 0.000 0.000 0.264 128 V C 0.021 176.147 176.094 0.053 0.000 1.049 128 V CA -0.178 62.159 62.300 0.062 0.000 0.932 128 V CB 1.305 33.182 31.823 0.091 0.000 1.011 128 V HN 0.441 nan 8.190 nan 0.000 0.475 129 V N 4.574 124.502 119.914 0.024 0.000 2.349 129 V HA 0.293 4.413 4.120 0.000 0.000 0.284 129 V C 0.408 176.471 176.094 -0.051 0.000 1.014 129 V CA -0.380 61.911 62.300 -0.014 0.000 0.826 129 V CB 1.617 33.424 31.823 -0.026 0.000 1.009 129 V HN 0.835 nan 8.190 nan 0.000 0.431 130 S N 7.114 122.759 115.700 -0.091 0.000 2.516 130 S HA 0.205 4.675 4.470 0.000 0.000 0.282 130 S C -0.583 173.857 174.600 -0.267 0.000 1.286 130 S CA -0.884 57.208 58.200 -0.179 0.000 1.066 130 S CB 0.936 63.885 63.200 -0.419 0.000 0.884 130 S HN 0.658 nan 8.310 nan 0.000 0.491 131 P HA -0.127 nan 4.420 nan 0.000 0.220 131 P C 0.151 177.059 177.300 -0.652 0.000 1.144 131 P CA 1.431 64.192 63.100 -0.565 0.000 0.800 131 P CB -0.107 31.108 31.700 -0.807 0.000 0.772 132 Y N -1.570 118.647 120.300 -0.139 0.000 2.462 132 Y HA 0.398 4.948 4.550 0.000 0.000 0.261 132 Y C 2.088 177.915 175.900 -0.121 0.000 1.146 132 Y CA 0.355 58.395 58.100 -0.101 0.000 1.283 132 Y CB -0.461 38.004 38.460 0.007 0.000 1.090 132 Y HN 0.065 nan 8.280 nan 0.000 0.526 133 G N 0.033 108.748 108.800 -0.142 0.000 2.175 133 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 133 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 133 G C 0.170 175.014 174.900 -0.093 0.000 0.982 133 G CA 0.175 45.221 45.100 -0.090 0.000 0.641 133 G HN 0.597 nan 8.290 nan 0.000 0.527 134 H N -0.144 118.920 119.070 -0.011 0.000 2.547 134 H HA 0.746 5.302 4.556 0.000 0.000 0.362 134 H C 0.096 175.324 175.328 -0.167 0.000 1.181 134 H CA -0.351 55.639 56.048 -0.098 0.000 1.376 134 H CB 0.960 30.633 29.762 -0.148 0.000 1.488 134 H HN 0.300 nan 8.280 nan 0.000 0.583 135 R N 1.379 121.871 120.500 -0.013 0.000 2.514 135 R HA 0.310 4.650 4.340 0.000 0.000 0.301 135 R C -0.734 175.511 176.300 -0.091 0.000 0.962 135 R CA -0.756 55.329 56.100 -0.024 0.000 0.882 135 R CB 1.372 31.687 30.300 0.026 0.000 1.143 135 R HN 0.359 nan 8.270 nan 0.000 0.452 136 F N 0.696 120.704 119.950 0.096 0.000 2.380 136 F HA 0.243 4.770 4.527 0.000 0.000 0.325 136 F C 0.583 176.370 175.800 -0.021 0.000 1.136 136 F CA -0.538 57.465 58.000 0.005 0.000 1.171 136 F CB 0.891 39.890 39.000 -0.001 0.000 1.230 136 F HN 0.045 nan 8.300 nan 0.000 0.554 137 V N 1.733 121.739 119.914 0.153 0.000 2.311 137 V HA 0.344 4.464 4.120 0.000 0.000 0.275 137 V C 0.170 176.283 176.094 0.031 0.000 1.022 137 V CA 0.073 62.408 62.300 0.059 0.000 0.830 137 V CB 0.429 32.258 31.823 0.009 0.000 1.012 137 V HN 1.059 nan 8.190 nan 0.000 0.452 138 T N 1.541 116.111 114.554 0.026 0.000 2.709 138 T HA 0.640 4.990 4.350 0.000 0.000 0.147 138 T C 1.215 175.911 174.700 -0.006 0.000 0.821 138 T CA 0.810 62.897 62.100 -0.022 0.000 0.830 138 T CB 0.067 68.902 68.868 -0.055 0.000 2.347 138 T HN 1.333 nan 8.240 nan 0.000 0.351 139 G N 2.522 111.332 108.800 0.017 0.000 2.651 139 G HA2 -0.437 3.523 3.960 0.000 0.000 0.315 139 G HA3 -0.437 3.523 3.960 0.000 0.000 0.315 139 G C 0.838 175.753 174.900 0.025 0.000 1.258 139 G CA 1.596 46.719 45.100 0.038 0.000 1.002 139 G HN 1.303 nan 8.290 nan 0.000 0.551 140 E N 0.521 120.735 120.200 0.024 0.000 2.418 140 E HA -0.000 4.350 4.350 0.000 0.000 0.197 140 E C 2.135 178.737 176.600 0.004 0.000 1.026 140 E CA 1.390 57.800 56.400 0.017 0.000 0.862 140 E CB -0.180 29.530 29.700 0.016 0.000 0.799 140 E HN 0.714 nan 8.360 nan 0.000 0.518 141 Q N 0.773 120.571 119.800 -0.003 0.000 2.451 141 Q HA 0.124 4.464 4.340 0.000 0.000 0.206 141 Q C 0.933 176.916 176.000 -0.028 0.000 0.947 141 Q CA 0.262 56.060 55.803 -0.009 0.000 0.937 141 Q CB 0.371 29.103 28.738 -0.011 0.000 1.025 141 Q HN 0.431 nan 8.270 nan 0.000 0.511 142 G N 1.715 110.480 108.800 -0.058 0.000 2.641 142 G HA2 -0.395 3.565 3.960 0.000 0.000 0.254 142 G HA3 -0.395 3.565 3.960 0.000 0.000 0.254 142 G C 0.391 175.181 174.900 -0.182 0.000 1.315 142 G CA 0.256 45.275 45.100 -0.134 0.000 0.907 142 G HN 0.383 nan 8.290 nan 0.000 0.572 143 M N 0.155 119.599 119.600 -0.260 0.000 2.319 143 M HA 0.346 4.826 4.480 0.000 0.000 0.265 143 M C 1.335 177.510 176.300 -0.208 0.000 1.068 143 M CA 3.008 58.143 55.300 -0.274 0.000 1.118 143 M CB -0.356 32.048 32.600 -0.327 0.000 1.395 143 M HN 2.290 nan 8.290 nan 0.000 0.435 144 G N -0.504 108.196 108.800 -0.166 0.000 2.491 144 G HA2 0.123 4.083 3.960 0.000 0.000 0.183 144 G HA3 0.123 4.083 3.960 0.000 0.000 0.183 144 G C -1.427 173.419 174.900 -0.091 0.000 1.221 144 G CA -0.207 44.791 45.100 -0.170 0.000 0.996 144 G HN 0.706 nan 8.290 nan 0.000 0.474 145 H N -1.821 117.221 119.070 -0.048 0.000 2.946 145 H HA 0.817 5.373 4.556 0.000 0.000 0.365 145 H C -1.865 173.458 175.328 -0.009 0.000 1.197 145 H CA -0.988 55.060 56.048 -0.001 0.000 1.131 145 H CB 2.133 31.903 29.762 0.014 0.000 1.849 145 H HN 0.825 nan 8.280 nan 0.000 0.555 146 V N 2.020 122.065 119.914 0.219 0.000 2.577 146 V HA 0.261 4.381 4.120 0.000 0.000 0.303 146 V C -0.862 175.235 176.094 0.006 0.000 1.042 146 V CA -0.687 61.656 62.300 0.071 0.000 0.872 146 V CB 1.748 33.571 31.823 -0.001 0.000 0.998 146 V HN 0.629 nan 8.190 nan 0.000 0.423 147 V N 8.212 128.026 119.914 -0.167 0.000 2.333 147 V HA 0.466 4.587 4.120 0.000 0.000 0.274 147 V C 0.135 176.166 176.094 -0.105 0.000 1.028 147 V CA -0.244 61.930 62.300 -0.209 0.000 0.851 147 V CB 0.951 32.541 31.823 -0.388 0.000 1.000 147 V HN 0.645 nan 8.190 nan 0.000 0.456 148 L N 2.760 123.950 121.223 -0.055 0.000 2.335 148 L HA 0.621 4.961 4.340 0.000 0.000 0.268 148 L C 0.522 177.400 176.870 0.014 0.000 1.016 148 L CA -0.456 54.372 54.840 -0.020 0.000 0.805 148 L CB 1.814 43.873 42.059 -0.001 0.000 1.311 148 L HN 0.567 nan 8.230 nan 0.000 0.456 149 S N -0.585 115.122 115.700 0.013 0.000 2.578 149 S HA 0.504 4.974 4.470 0.000 0.000 0.283 149 S C -0.493 174.117 174.600 0.018 0.000 1.195 149 S CA -0.225 57.989 58.200 0.023 0.000 1.050 149 S CB 1.143 64.350 63.200 0.012 0.000 1.012 149 S HN 0.604 nan 8.310 nan 0.000 0.511 150 T N 1.635 116.203 114.554 0.023 0.000 2.906 150 T HA 0.459 4.809 4.350 0.000 0.000 0.295 150 T C 0.750 175.435 174.700 -0.025 0.000 1.061 150 T CA -0.770 61.312 62.100 -0.030 0.000 1.000 150 T CB 1.176 69.990 68.868 -0.090 0.000 1.103 150 T HN 0.723 nan 8.240 nan 0.000 0.486 151 R N 1.663 122.131 120.500 -0.053 0.000 2.173 151 R HA 0.356 4.696 4.340 0.000 0.000 0.208 151 R C -0.075 176.213 176.300 -0.022 0.000 1.035 151 R CA 0.289 56.369 56.100 -0.034 0.000 1.004 151 R CB 0.098 30.374 30.300 -0.040 0.000 0.917 151 R HN 0.381 nan 8.270 nan 0.000 0.462 152 D N 0.014 120.390 120.400 -0.040 0.000 2.970 152 D HA 0.025 4.665 4.640 0.000 0.000 0.230 152 D C -0.556 175.730 176.300 -0.024 0.000 1.276 152 D CA -0.734 53.259 54.000 -0.012 0.000 0.910 152 D CB 1.449 42.236 40.800 -0.022 0.000 1.590 152 D HN 0.164 nan 8.370 nan 0.000 0.551 153 D N 2.364 122.813 120.400 0.082 0.000 2.289 153 D HA -0.043 4.597 4.640 0.000 0.000 0.207 153 D C 1.204 177.605 176.300 0.169 0.000 0.966 153 D CA 0.338 54.447 54.000 0.182 0.000 0.868 153 D CB 0.297 41.344 40.800 0.412 0.000 0.943 153 D HN 0.276 nan 8.370 nan 0.000 0.514 154 A N 1.131 124.024 122.820 0.122 0.000 2.016 154 A HA -0.108 4.212 4.320 0.000 0.000 0.217 154 A C 2.165 179.797 177.584 0.080 0.000 1.162 154 A CA 1.139 53.242 52.037 0.110 0.000 0.662 154 A CB -0.487 18.564 19.000 0.084 0.000 0.812 154 A HN 0.363 nan 8.150 nan 0.000 0.450 155 E N 0.096 120.309 120.200 0.022 0.000 2.112 155 E HA -0.011 4.339 4.350 0.000 0.000 0.190 155 E C 2.000 178.604 176.600 0.007 0.000 0.979 155 E CA 0.825 57.234 56.400 0.015 0.000 0.814 155 E CB -0.214 29.464 29.700 -0.037 0.000 0.762 155 E HN 0.474 nan 8.360 nan 0.000 0.460 156 A N 1.116 123.840 122.820 -0.161 0.000 1.969 156 A HA -0.115 4.205 4.320 0.000 0.000 0.218 156 A C 2.097 179.634 177.584 -0.077 0.000 1.169 156 A CA 0.952 52.774 52.037 -0.358 0.000 0.635 156 A CB -0.529 17.698 19.000 -1.287 0.000 0.810 156 A HN 0.374 nan 8.150 nan 0.000 0.445 157 L N -0.772 120.547 121.223 0.160 0.000 1.994 157 L HA -0.161 4.179 4.340 0.000 0.000 0.208 157 L C 2.384 179.385 176.870 0.220 0.000 1.071 157 L CA 2.800 57.881 54.840 0.401 0.000 0.745 157 L CB -0.855 41.438 42.059 0.390 0.000 0.892 157 L HN 0.635 nan 8.230 nan 0.000 0.431 158 H N -1.681 117.443 119.070 0.089 0.000 2.352 158 H HA -0.269 4.287 4.556 0.000 0.000 0.299 158 H C 1.940 177.269 175.328 0.003 0.000 1.097 158 H CA 2.391 58.465 56.048 0.043 0.000 1.311 158 H CB -0.414 29.369 29.762 0.035 0.000 1.377 158 H HN 0.405 nan 8.280 nan 0.000 0.504 159 F N -0.269 119.549 119.950 -0.221 0.000 2.084 159 F HA -0.168 4.360 4.527 0.000 0.000 0.296 159 F C 1.662 177.160 175.800 -0.504 0.000 1.111 159 F CA 1.465 59.217 58.000 -0.413 0.000 1.224 159 F CB -0.688 38.052 39.000 -0.432 0.000 0.991 159 F HN 0.174 nan 8.300 nan 0.000 0.471 160 Y N -0.088 120.012 120.300 -0.334 0.000 2.184 160 Y HA -0.089 4.461 4.550 0.000 0.000 0.290 160 Y C 2.781 178.433 175.900 -0.413 0.000 1.129 160 Y CA 1.910 59.685 58.100 -0.542 0.000 1.144 160 Y CB -0.675 37.232 38.460 -0.920 0.000 0.995 160 Y HN -0.021 nan 8.280 nan 0.000 0.513 161 R N 0.213 120.612 120.500 -0.169 0.000 2.057 161 R HA -0.103 4.238 4.340 0.000 0.000 0.224 161 R C 1.361 177.606 176.300 -0.091 0.000 1.136 161 R CA 1.823 57.923 56.100 -0.000 0.000 0.968 161 R CB -0.116 30.289 30.300 0.175 0.000 0.863 161 R HN 0.227 nan 8.270 nan 0.000 0.433 162 D N -0.159 120.123 120.400 -0.198 0.000 2.162 162 D HA -0.062 4.578 4.640 0.000 0.000 0.205 162 D C 2.007 178.095 176.300 -0.353 0.000 0.964 162 D CA 0.947 54.800 54.000 -0.245 0.000 0.847 162 D CB 0.002 40.659 40.800 -0.238 0.000 0.988 162 D HN 0.120 nan 8.370 nan 0.000 0.480 163 V N 1.207 120.799 119.914 -0.536 0.000 2.331 163 V HA -0.080 4.040 4.120 0.000 0.000 0.242 163 V C 2.507 178.307 176.094 -0.490 0.000 1.034 163 V CA 0.976 62.956 62.300 -0.534 0.000 1.027 163 V CB -0.292 31.108 31.823 -0.705 0.000 0.667 163 V HN 0.115 nan 8.190 nan 0.000 0.457 164 L N 0.088 120.981 121.223 -0.550 0.000 2.375 164 L HA 0.313 4.653 4.340 0.000 0.000 0.215 164 L C 1.758 178.487 176.870 -0.234 0.000 1.108 164 L CA 0.992 55.600 54.840 -0.386 0.000 0.830 164 L CB -0.347 41.494 42.059 -0.365 0.000 0.959 164 L HN 0.602 nan 8.230 nan 0.000 0.457 165 G N -0.195 108.510 108.800 -0.158 0.000 2.132 165 G HA2 -0.269 3.691 3.960 0.000 0.000 0.234 165 G HA3 -0.269 3.691 3.960 0.000 0.000 0.234 165 G C 0.111 174.967 174.900 -0.074 0.000 0.989 165 G CA -0.474 44.553 45.100 -0.122 0.000 0.676 165 G HN 0.098 nan 8.290 nan 0.000 0.522 166 F N 0.270 120.147 119.950 -0.122 0.000 2.490 166 F HA 0.605 5.132 4.527 0.000 0.000 0.336 166 F C 1.405 177.269 175.800 0.107 0.000 1.178 166 F CA 0.070 58.060 58.000 -0.016 0.000 1.301 166 F CB 0.502 39.495 39.000 -0.011 0.000 1.175 166 F HN 0.014 nan 8.300 nan 0.000 0.593 167 R N 1.226 121.926 120.500 0.333 0.000 2.407 167 R HA 0.446 4.786 4.340 0.000 0.000 0.303 167 R C -1.237 175.231 176.300 0.281 0.000 0.981 167 R CA -0.986 55.258 56.100 0.239 0.000 0.905 167 R CB 1.085 31.447 30.300 0.104 0.000 1.099 167 R HN 0.440 nan 8.270 nan 0.000 0.459 168 L N 3.484 124.823 121.223 0.194 0.000 2.418 168 L HA 0.138 4.478 4.340 0.000 0.000 0.274 168 L C 0.441 177.273 176.870 -0.063 0.000 1.135 168 L CA 0.847 55.617 54.840 -0.117 0.000 0.870 168 L CB 0.467 42.473 42.059 -0.088 0.000 1.154 168 L HN 0.619 nan 8.230 nan 0.000 0.462 169 R N 2.500 122.888 120.500 -0.187 0.000 2.257 169 R HA 0.323 4.663 4.340 0.000 0.000 0.195 169 R C -0.340 176.014 176.300 0.091 0.000 0.921 169 R CA 0.052 56.082 56.100 -0.117 0.000 1.069 169 R CB 0.340 30.276 30.300 -0.607 0.000 1.115 169 R HN 0.751 nan 8.270 nan 0.000 0.571 170 D N -0.955 119.432 120.400 -0.023 0.000 2.653 170 D HA 0.322 4.962 4.640 0.000 0.000 0.258 170 D C -1.587 174.775 176.300 0.103 0.000 1.252 170 D CA -0.246 53.800 54.000 0.077 0.000 0.777 170 D CB 1.950 42.771 40.800 0.035 0.000 1.339 170 D HN -0.185 nan 8.370 nan 0.000 0.422 171 S N 0.882 116.666 115.700 0.141 0.000 2.546 171 S HA 0.642 5.113 4.470 0.000 0.000 0.272 171 S C -1.280 173.528 174.600 0.346 0.000 1.140 171 S CA -0.716 57.605 58.200 0.201 0.000 0.920 171 S CB 1.422 64.632 63.200 0.018 0.000 1.083 171 S HN 0.531 nan 8.310 nan 0.000 0.476 172 M N 3.861 123.711 119.600 0.416 0.000 2.263 172 M HA 0.447 4.927 4.480 0.000 0.000 0.295 172 M C -0.626 175.757 176.300 0.140 0.000 1.028 172 M CA -0.610 54.861 55.300 0.285 0.000 0.921 172 M CB 1.423 34.159 32.600 0.227 0.000 1.601 172 M HN 0.800 nan 8.290 nan 0.000 0.440 173 R N 4.819 125.236 120.500 -0.139 0.000 2.441 173 R HA 0.601 4.941 4.340 0.000 0.000 0.284 173 R C -1.863 174.214 176.300 -0.371 0.000 1.070 173 R CA -0.393 55.292 56.100 -0.692 0.000 1.047 173 R CB 0.483 30.139 30.300 -1.072 0.000 1.016 173 R HN 0.723 nan 8.270 nan 0.000 0.477 174 L N 3.802 124.783 121.223 -0.404 0.000 2.341 174 L HA 0.435 4.775 4.340 0.000 0.000 0.278 174 L C -2.155 174.579 176.870 -0.227 0.000 1.005 174 L CA -2.857 51.841 54.840 -0.236 0.000 0.818 174 L CB 1.998 43.961 42.059 -0.159 0.000 1.259 174 L HN 0.510 nan 8.230 nan 0.000 0.418 175 P HA -0.081 nan 4.420 nan 0.000 0.259 175 P C -1.832 175.404 177.300 -0.106 0.000 1.155 175 P CA -0.595 62.433 63.100 -0.119 0.000 0.759 175 P CB 0.012 31.663 31.700 -0.082 0.000 0.753 176 P HA -0.236 nan 4.420 nan 0.000 0.217 176 P C 1.368 178.641 177.300 -0.046 0.000 1.148 176 P CA 1.563 64.622 63.100 -0.068 0.000 0.834 176 P CB 0.084 31.753 31.700 -0.052 0.000 0.783 177 Q N -0.169 119.605 119.800 -0.042 0.000 2.269 177 Q HA -0.018 4.322 4.340 0.000 0.000 0.201 177 Q C 1.999 177.982 176.000 -0.030 0.000 0.946 177 Q CA 0.711 56.495 55.803 -0.030 0.000 0.877 177 Q CB -0.318 28.404 28.738 -0.026 0.000 0.963 177 Q HN 0.276 nan 8.270 nan 0.000 0.472 178 M N -2.153 117.424 119.600 -0.039 0.000 2.633 178 M HA 0.110 4.590 4.480 0.000 0.000 0.226 178 M C 0.449 176.727 176.300 -0.036 0.000 1.137 178 M CA 0.447 55.726 55.300 -0.037 0.000 1.020 178 M CB 0.649 33.224 32.600 -0.041 0.000 1.675 178 M HN -0.139 nan 8.290 nan 0.000 0.500 179 V N -0.447 119.446 119.914 -0.035 0.000 3.660 179 V HA 0.476 4.596 4.120 0.000 0.000 0.276 179 V C 1.601 177.686 176.094 -0.015 0.000 1.317 179 V CA 0.540 62.825 62.300 -0.024 0.000 1.097 179 V CB -0.328 31.480 31.823 -0.025 0.000 0.863 179 V HN 0.769 nan 8.190 nan 0.000 0.438 180 G N 1.063 109.853 108.800 -0.016 0.000 2.179 180 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 180 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 180 G C 0.313 175.207 174.900 -0.010 0.000 0.990 180 G CA -0.088 45.006 45.100 -0.011 0.000 0.646 180 G HN 0.474 nan 8.290 nan 0.000 0.517 181 R N 0.303 120.795 120.500 -0.013 0.000 2.608 181 R HA 0.537 4.877 4.340 0.000 0.000 0.255 181 R C -1.517 174.776 176.300 -0.012 0.000 1.086 181 R CA -1.403 54.691 56.100 -0.010 0.000 1.125 181 R CB 0.363 30.657 30.300 -0.009 0.000 1.193 181 R HN 0.031 nan 8.270 nan 0.000 0.553 182 P HA -0.111 nan 4.420 nan 0.000 0.204 182 P C 0.277 177.570 177.300 -0.013 0.000 1.012 182 P CA 1.283 64.377 63.100 -0.009 0.000 0.835 182 P CB 0.216 31.913 31.700 -0.005 0.000 0.603 183 A N -3.863 118.949 122.820 -0.012 0.000 2.431 183 A HA 0.075 4.395 4.320 0.000 0.000 0.149 183 A C -0.310 177.266 177.584 -0.012 0.000 1.903 183 A CA -0.142 51.886 52.037 -0.015 0.000 1.329 183 A CB -0.790 18.203 19.000 -0.012 0.000 1.467 183 A HN 0.313 nan 8.150 nan 0.000 0.352 184 D N 0.211 120.607 120.400 -0.007 0.000 2.432 184 D HA 0.514 5.154 4.640 0.000 0.000 0.258 184 D C 0.794 177.092 176.300 -0.003 0.000 1.146 184 D CA 0.711 54.709 54.000 -0.004 0.000 1.015 184 D CB 0.353 41.153 40.800 0.000 0.000 1.107 184 D HN 1.399 nan 8.370 nan 0.000 0.529 185 G N 0.341 109.142 108.800 0.002 0.000 2.755 185 G HA2 -0.102 3.858 3.960 0.000 0.000 0.686 185 G HA3 -0.102 3.858 3.960 0.000 0.000 0.686 185 G C -2.566 172.336 174.900 0.003 0.000 1.427 185 G CA -1.042 44.062 45.100 0.008 0.000 0.873 185 G HN 0.576 nan 8.290 nan 0.000 0.580 186 P HA 0.147 nan 4.420 nan 0.000 0.261 186 P C -1.885 175.400 177.300 -0.025 0.000 1.165 186 P CA -0.261 62.857 63.100 0.029 0.000 0.759 186 P CB -0.162 31.578 31.700 0.067 0.000 0.772 187 P HA 0.179 nan 4.420 nan 0.000 0.272 187 P C -0.677 176.453 177.300 -0.284 0.000 1.230 187 P CA -0.261 62.685 63.100 -0.257 0.000 0.788 187 P CB 0.712 32.120 31.700 -0.486 0.000 0.949 188 A N 1.532 124.182 122.820 -0.283 0.000 2.306 188 A HA 0.511 4.831 4.320 0.000 0.000 0.314 188 A C -1.124 176.256 177.584 -0.340 0.000 1.164 188 A CA -0.628 51.294 52.037 -0.192 0.000 0.822 188 A CB 0.199 19.176 19.000 -0.038 0.000 1.130 188 A HN 0.522 nan 8.150 nan 0.000 0.496 189 W N 1.735 123.057 121.300 0.037 0.000 2.433 189 W HA 0.519 5.179 4.660 0.000 0.000 0.315 189 W C -0.053 176.447 176.519 -0.032 0.000 1.087 189 W CA -0.355 56.998 57.345 0.014 0.000 1.205 189 W CB 1.385 30.871 29.460 0.043 0.000 1.288 189 W HN 0.523 nan 8.180 nan 0.000 0.504 190 L N 5.672 126.968 121.223 0.122 0.000 2.260 190 L HA 0.487 4.827 4.340 0.000 0.000 0.289 190 L C -0.131 176.548 176.870 -0.319 0.000 1.057 190 L CA -0.468 54.272 54.840 -0.167 0.000 0.811 190 L CB 0.138 42.079 42.059 -0.196 0.000 1.184 190 L HN 0.473 nan 8.230 nan 0.000 0.429 191 R N 5.273 125.339 120.500 -0.723 0.000 2.494 191 R HA 0.450 4.790 4.340 0.000 0.000 0.305 191 R C -1.520 174.023 176.300 -1.263 0.000 0.959 191 R CA -0.579 54.985 56.100 -0.892 0.000 0.864 191 R CB 1.716 31.482 30.300 -0.890 0.000 1.159 191 R HN 0.374 nan 8.270 nan 0.000 0.446 192 F N 2.673 122.087 119.950 -0.895 0.000 2.427 192 F HA 0.442 4.969 4.527 0.000 0.000 0.346 192 F C -0.159 175.103 175.800 -0.896 0.000 1.120 192 F CA -0.662 56.878 58.000 -0.767 0.000 1.033 192 F CB 0.976 39.566 39.000 -0.685 0.000 1.126 192 F HN 0.315 nan 8.300 nan 0.000 0.462 193 F N 1.018 120.884 119.950 -0.140 0.000 2.492 193 F HA 0.797 5.324 4.527 0.000 0.000 0.327 193 F C 0.542 176.418 175.800 0.125 0.000 1.079 193 F CA -0.924 57.047 58.000 -0.048 0.000 0.967 193 F CB 2.130 40.999 39.000 -0.218 0.000 1.169 193 F HN 0.513 nan 8.300 nan 0.000 0.472 194 G N -0.681 108.336 108.800 0.362 0.000 2.619 194 G HA2 0.495 4.455 3.960 0.000 0.000 0.296 194 G HA3 0.495 4.455 3.960 0.000 0.000 0.296 194 G C -0.628 174.401 174.900 0.214 0.000 1.334 194 G CA -0.736 44.526 45.100 0.270 0.000 0.934 194 G HN 0.957 nan 8.290 nan 0.000 0.476 195 C N -0.663 118.681 119.300 0.072 0.000 3.785 195 C HA 0.533 4.993 4.460 0.000 0.000 0.312 195 C C 0.268 175.205 174.990 -0.090 0.000 1.566 195 C CA -0.503 58.418 59.018 -0.161 0.000 1.837 195 C CB -1.659 25.806 27.740 -0.458 0.000 2.826 195 C HN 0.879 nan 8.230 nan 0.000 0.667 196 N N -0.641 118.041 118.700 -0.031 0.000 3.364 196 N HA 0.498 5.238 4.740 0.000 0.000 0.294 196 N C -2.898 172.586 175.510 -0.043 0.000 1.562 196 N CA -1.190 51.841 53.050 -0.032 0.000 0.862 196 N CB -0.042 38.438 38.487 -0.011 0.000 1.691 196 N HN -0.284 nan 8.380 nan 0.000 0.572 197 P HA -0.092 nan 4.420 nan 0.000 0.222 197 P C -0.250 177.012 177.300 -0.064 0.000 1.147 197 P CA 0.853 63.919 63.100 -0.058 0.000 0.790 197 P CB 0.117 31.800 31.700 -0.029 0.000 0.780 198 R N -0.078 120.406 120.500 -0.027 0.000 2.480 198 R HA -0.105 4.235 4.340 0.000 0.000 0.303 198 R C 1.485 177.777 176.300 -0.014 0.000 0.985 198 R CA 0.263 56.360 56.100 -0.005 0.000 1.051 198 R CB -0.301 30.012 30.300 0.021 0.000 0.935 198 R HN 0.193 nan 8.270 nan 0.000 0.410 199 H N 3.638 122.630 119.070 -0.130 0.000 2.325 199 H HA -0.223 4.333 4.556 0.000 0.000 0.293 199 H C 0.012 175.326 175.328 -0.023 0.000 1.106 199 H CA 2.458 58.395 56.048 -0.185 0.000 1.247 199 H CB 0.111 29.791 29.762 -0.137 0.000 1.359 199 H HN 0.719 nan 8.280 nan 0.000 0.488 200 H N -3.018 116.111 119.070 0.100 0.000 2.806 200 H HA 0.396 4.952 4.556 0.000 0.000 0.367 200 H C -0.239 175.209 175.328 0.200 0.000 1.136 200 H CA -0.337 55.758 56.048 0.079 0.000 1.178 200 H CB 1.846 31.660 29.762 0.087 0.000 1.718 200 H HN 0.098 nan 8.280 nan 0.000 0.540 201 S N 1.716 117.616 115.700 0.334 0.000 2.502 201 S HA 0.234 4.704 4.470 0.000 0.000 0.215 201 S C 0.334 175.225 174.600 0.485 0.000 1.009 201 S CA -0.254 58.200 58.200 0.423 0.000 0.908 201 S CB 0.340 63.901 63.200 0.602 0.000 0.801 201 S HN 0.511 nan 8.310 nan 0.000 0.505 202 L N 0.987 122.420 121.223 0.350 0.000 2.513 202 L HA 0.716 5.056 4.340 0.000 0.000 0.261 202 L C -1.886 174.988 176.870 0.007 0.000 0.945 202 L CA -0.329 54.601 54.840 0.150 0.000 0.848 202 L CB 1.892 43.846 42.059 -0.174 0.000 1.334 202 L HN 0.091 nan 8.230 nan 0.000 0.407 203 A N 3.451 126.186 122.820 -0.142 0.000 2.515 203 A HA 0.890 5.210 4.320 0.000 0.000 0.296 203 A C -1.640 175.734 177.584 -0.349 0.000 1.094 203 A CA -0.477 51.278 52.037 -0.470 0.000 0.718 203 A CB 1.878 20.389 19.000 -0.816 0.000 1.307 203 A HN 0.597 nan 8.150 nan 0.000 0.408 204 F N 0.047 119.824 119.950 -0.288 0.000 2.539 204 F HA 0.719 5.246 4.527 0.000 0.000 0.328 204 F C -1.159 174.540 175.800 -0.168 0.000 1.148 204 F CA -1.027 56.857 58.000 -0.194 0.000 0.940 204 F CB 1.118 40.029 39.000 -0.148 0.000 1.194 204 F HN 0.438 nan 8.300 nan 0.000 0.438 205 L N 6.235 127.493 121.223 0.059 0.000 2.289 205 L HA 0.650 4.990 4.340 0.000 0.000 0.285 205 L C -2.396 174.529 176.870 0.091 0.000 1.049 205 L CA -2.147 52.709 54.840 0.028 0.000 0.804 205 L CB 1.505 43.544 42.059 -0.034 0.000 1.195 205 L HN 0.379 nan 8.230 nan 0.000 0.428 206 P HA 0.273 nan 4.420 nan 0.000 0.214 206 P C -1.045 176.272 177.300 0.027 0.000 1.826 206 P CA 0.236 63.376 63.100 0.067 0.000 0.977 206 P CB -0.058 31.692 31.700 0.082 0.000 1.930 207 M N 1.765 121.376 119.600 0.019 0.000 2.421 207 M HA 0.414 4.894 4.480 0.000 0.000 0.287 207 M C -2.828 173.479 176.300 0.011 0.000 1.183 207 M CA -2.281 53.022 55.300 0.006 0.000 0.916 207 M CB 3.802 36.398 32.600 -0.007 0.000 1.701 207 M HN -0.185 nan 8.290 nan 0.000 0.470 208 P HA 0.315 nan 4.420 nan 0.000 0.284 208 P C -1.169 176.146 177.300 0.026 0.000 1.253 208 P CA -0.130 62.978 63.100 0.014 0.000 0.800 208 P CB 0.867 32.574 31.700 0.011 0.000 0.961 209 T N -2.002 112.571 114.554 0.032 0.000 2.906 209 T HA 0.269 4.619 4.350 0.000 0.000 0.295 209 T C 0.982 175.716 174.700 0.057 0.000 1.061 209 T CA -0.567 61.565 62.100 0.054 0.000 1.000 209 T CB 1.397 70.305 68.868 0.067 0.000 1.103 209 T HN 0.228 nan 8.240 nan 0.000 0.486 210 S N 0.875 116.624 115.700 0.081 0.000 2.383 210 S HA -0.107 4.363 4.470 0.000 0.000 0.227 210 S C 2.033 176.689 174.600 0.094 0.000 1.026 210 S CA 1.733 59.985 58.200 0.087 0.000 0.981 210 S CB -0.697 62.567 63.200 0.107 0.000 0.818 210 S HN 0.903 nan 8.310 nan 0.000 0.472 211 S N -0.866 114.909 115.700 0.125 0.000 2.501 211 S HA 0.395 4.865 4.470 0.000 0.000 0.220 211 S C 1.606 176.212 174.600 0.009 0.000 0.997 211 S CA 0.925 59.198 58.200 0.122 0.000 0.919 211 S CB 0.073 63.433 63.200 0.268 0.000 0.778 211 S HN 1.068 nan 8.310 nan 0.000 0.523 212 G N 1.266 110.064 108.800 -0.004 0.000 2.234 212 G HA2 -0.230 3.730 3.960 0.000 0.000 0.235 212 G HA3 -0.230 3.730 3.960 0.000 0.000 0.235 212 G C -0.026 174.832 174.900 -0.071 0.000 0.997 212 G CA 0.047 45.121 45.100 -0.042 0.000 0.623 212 G HN 0.978 nan 8.290 nan 0.000 0.514 213 I N 0.565 121.070 120.570 -0.108 0.000 2.466 213 I HA 0.653 4.823 4.170 0.000 0.000 0.289 213 I C 1.130 177.257 176.117 0.017 0.000 1.026 213 I CA -1.158 60.052 61.300 -0.150 0.000 1.078 213 I CB 1.856 39.589 38.000 -0.445 0.000 1.249 213 I HN -0.110 nan 8.210 nan 0.000 0.429 214 V N 6.411 126.360 119.914 0.058 0.000 2.379 214 V HA 0.030 4.150 4.120 0.000 0.000 0.243 214 V C 0.624 176.931 176.094 0.356 0.000 1.035 214 V CA 1.305 63.706 62.300 0.169 0.000 1.035 214 V CB -0.821 31.069 31.823 0.112 0.000 0.673 214 V HN 0.902 nan 8.190 nan 0.000 0.457 215 H N -1.751 117.455 119.070 0.227 0.000 3.068 215 H HA 0.481 5.037 4.556 0.000 0.000 0.342 215 H C -1.973 173.506 175.328 0.251 0.000 1.284 215 H CA -1.091 55.151 56.048 0.323 0.000 1.181 215 H CB 1.817 31.830 29.762 0.419 0.000 1.898 215 H HN 0.113 nan 8.280 nan 0.000 0.540 216 L N 3.093 124.566 121.223 0.417 0.000 2.296 216 L HA 0.430 4.770 4.340 0.000 0.000 0.286 216 L C -0.466 176.530 176.870 0.211 0.000 1.023 216 L CA -0.641 54.342 54.840 0.238 0.000 0.812 216 L CB 1.456 43.677 42.059 0.270 0.000 1.223 216 L HN 0.715 nan 8.230 nan 0.000 0.421 217 M N 7.014 126.606 119.600 -0.013 0.000 2.180 217 M HA 0.514 4.994 4.480 0.000 0.000 0.350 217 M C -1.347 174.794 176.300 -0.264 0.000 1.125 217 M CA -0.687 54.466 55.300 -0.246 0.000 1.031 217 M CB 1.259 33.439 32.600 -0.701 0.000 1.623 217 M HN 0.484 nan 8.290 nan 0.000 0.451 218 V N 2.790 122.585 119.914 -0.198 0.000 2.715 218 V HA 0.696 4.816 4.120 0.000 0.000 0.310 218 V C -0.785 175.131 176.094 -0.298 0.000 1.054 218 V CA -0.765 61.413 62.300 -0.202 0.000 0.928 218 V CB 1.864 33.617 31.823 -0.117 0.000 1.007 218 V HN 0.947 nan 8.190 nan 0.000 0.437 219 E N 2.245 122.333 120.200 -0.187 0.000 2.171 219 E HA 0.672 5.022 4.350 0.000 0.000 0.271 219 E C -0.826 175.680 176.600 -0.156 0.000 0.916 219 E CA -0.779 55.496 56.400 -0.207 0.000 0.774 219 E CB 2.172 31.797 29.700 -0.126 0.000 1.128 219 E HN 0.961 nan 8.360 nan 0.000 0.403 220 V N 1.023 120.741 119.914 -0.327 0.000 2.975 220 V HA 0.372 4.492 4.120 0.000 0.000 0.318 220 V C 1.039 177.048 176.094 -0.142 0.000 1.077 220 V CA -0.499 61.619 62.300 -0.302 0.000 1.000 220 V CB 1.680 33.206 31.823 -0.495 0.000 1.066 220 V HN 0.835 nan 8.190 nan 0.000 0.452 221 E N 1.028 121.178 120.200 -0.083 0.000 2.058 221 E HA -0.141 4.209 4.350 0.000 0.000 0.194 221 E C 0.555 177.146 176.600 -0.016 0.000 0.997 221 E CA 1.897 58.279 56.400 -0.030 0.000 0.801 221 E CB 0.105 29.802 29.700 -0.005 0.000 0.746 221 E HN 0.904 nan 8.360 nan 0.000 0.450 222 Q N -2.044 117.751 119.800 -0.010 0.000 2.423 222 Q HA 0.613 4.953 4.340 0.000 0.000 0.278 222 Q C 0.300 176.315 176.000 0.025 0.000 1.097 222 Q CA -0.104 55.706 55.803 0.012 0.000 0.809 222 Q CB 1.683 30.434 28.738 0.021 0.000 1.391 222 Q HN -0.056 nan 8.270 nan 0.000 0.428 223 A N 1.776 124.620 122.820 0.039 0.000 1.971 223 A HA -0.326 3.994 4.320 0.000 0.000 0.222 223 A C 1.369 178.990 177.584 0.061 0.000 1.182 223 A CA 2.421 54.493 52.037 0.058 0.000 0.649 223 A CB -0.910 18.126 19.000 0.061 0.000 0.818 223 A HN 0.916 nan 8.150 nan 0.000 0.458 224 D N -0.038 120.391 120.400 0.048 0.000 2.144 224 D HA -0.108 4.532 4.640 0.000 0.000 0.199 224 D C 1.412 177.752 176.300 0.065 0.000 0.984 224 D CA 1.354 55.382 54.000 0.046 0.000 0.834 224 D CB -0.348 40.476 40.800 0.040 0.000 0.955 224 D HN 0.485 nan 8.370 nan 0.000 0.465 225 D N -0.158 120.289 120.400 0.079 0.000 2.178 225 D HA -0.082 4.558 4.640 0.000 0.000 0.202 225 D C 2.246 178.656 176.300 0.183 0.000 0.974 225 D CA 0.373 54.439 54.000 0.111 0.000 0.841 225 D CB -0.034 40.800 40.800 0.057 0.000 0.953 225 D HN 0.130 nan 8.370 nan 0.000 0.478 226 V N 1.159 121.193 119.914 0.201 0.000 2.323 226 V HA -0.104 4.016 4.120 0.000 0.000 0.244 226 V C 2.637 178.825 176.094 0.156 0.000 1.041 226 V CA 1.971 64.481 62.300 0.349 0.000 1.025 226 V CB -1.029 30.971 31.823 0.296 0.000 0.656 226 V HN 0.217 nan 8.190 nan 0.000 0.451 227 G N -0.105 108.724 108.800 0.048 0.000 2.422 227 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 227 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 227 G C 1.610 176.451 174.900 -0.097 0.000 1.146 227 G CA 0.950 46.017 45.100 -0.055 0.000 0.769 227 G HN 0.456 nan 8.290 nan 0.000 0.547 228 L N -0.231 120.967 121.223 -0.042 0.000 2.056 228 L HA -0.072 4.268 4.340 0.000 0.000 0.207 228 L C 3.000 179.783 176.870 -0.146 0.000 1.078 228 L CA 0.801 55.602 54.840 -0.064 0.000 0.749 228 L CB -0.674 41.389 42.059 0.007 0.000 0.901 228 L HN 0.359 nan 8.230 nan 0.000 0.433 229 C N 0.091 119.301 119.300 -0.151 0.000 2.413 229 C HA -0.209 4.251 4.460 0.000 0.000 0.277 229 C C 2.786 177.606 174.990 -0.284 0.000 1.228 229 C CA 1.075 59.904 59.018 -0.314 0.000 1.731 229 C CB -0.763 26.608 27.740 -0.616 0.000 2.042 229 C HN 0.517 nan 8.230 nan 0.000 0.468 230 L N 1.436 122.402 121.223 -0.429 0.000 2.051 230 L HA -0.160 4.180 4.340 0.000 0.000 0.214 230 L C 1.997 178.641 176.870 -0.376 0.000 1.076 230 L CA 2.477 56.858 54.840 -0.765 0.000 0.758 230 L CB -1.391 40.029 42.059 -1.065 0.000 0.890 230 L HN 0.349 nan 8.230 nan 0.000 0.433 231 D N -0.898 119.338 120.400 -0.274 0.000 2.144 231 D HA -0.146 4.494 4.640 0.000 0.000 0.199 231 D C 2.349 178.550 176.300 -0.165 0.000 0.984 231 D CA 1.042 54.931 54.000 -0.186 0.000 0.834 231 D CB -0.007 40.708 40.800 -0.143 0.000 0.955 231 D HN 0.377 nan 8.370 nan 0.000 0.465 232 R N 0.310 120.689 120.500 -0.202 0.000 2.075 232 R HA 0.017 4.357 4.340 0.000 0.000 0.232 232 R C 2.254 178.469 176.300 -0.141 0.000 1.126 232 R CA 1.144 57.121 56.100 -0.204 0.000 0.963 232 R CB -0.276 29.827 30.300 -0.329 0.000 0.858 232 R HN 0.092 nan 8.270 nan 0.000 0.435 233 A N 1.352 124.096 122.820 -0.128 0.000 1.902 233 A HA -0.124 4.196 4.320 0.000 0.000 0.217 233 A C 2.184 179.746 177.584 -0.037 0.000 1.181 233 A CA 1.177 53.188 52.037 -0.042 0.000 0.623 233 A CB -0.477 18.543 19.000 0.034 0.000 0.818 233 A HN 0.167 nan 8.150 nan 0.000 0.443 234 L N -1.497 119.680 121.223 -0.078 0.000 2.072 234 L HA -0.098 4.242 4.340 0.000 0.000 0.205 234 L C 2.782 179.622 176.870 -0.051 0.000 1.079 234 L CA 1.466 56.267 54.840 -0.065 0.000 0.752 234 L CB -0.410 41.594 42.059 -0.092 0.000 0.906 234 L HN 0.425 nan 8.230 nan 0.000 0.436 235 R N 0.509 120.974 120.500 -0.060 0.000 2.096 235 R HA -0.109 4.231 4.340 0.000 0.000 0.235 235 R C 1.972 178.253 176.300 -0.031 0.000 1.127 235 R CA 1.217 57.290 56.100 -0.046 0.000 0.968 235 R CB 0.048 30.315 30.300 -0.055 0.000 0.861 235 R HN 0.267 nan 8.270 nan 0.000 0.440 236 R N 0.183 120.665 120.500 -0.029 0.000 2.320 236 R HA 0.050 4.390 4.340 0.000 0.000 0.211 236 R C 0.076 176.371 176.300 -0.008 0.000 0.931 236 R CA -0.087 56.006 56.100 -0.011 0.000 1.071 236 R CB 0.399 30.699 30.300 0.000 0.000 1.025 236 R HN -0.054 nan 8.270 nan 0.000 0.495 237 K N -0.090 120.301 120.400 -0.014 0.000 3.088 237 K HA -0.129 4.191 4.320 0.000 0.000 0.273 237 K C -0.593 175.999 176.600 -0.013 0.000 1.111 237 K CA 0.431 56.709 56.287 -0.015 0.000 0.803 237 K CB -2.187 30.302 32.500 -0.018 0.000 1.226 237 K HN 0.049 nan 8.250 nan 0.000 0.485 238 V N 1.492 121.407 119.914 0.003 0.000 2.617 238 V HA 0.008 4.128 4.120 0.000 0.000 0.304 238 V C -1.617 174.481 176.094 0.007 0.000 1.040 238 V CA -0.634 61.672 62.300 0.009 0.000 1.149 238 V CB 0.227 32.105 31.823 0.092 0.000 0.914 238 V HN 0.133 nan 8.190 nan 0.000 0.487 239 P HA 0.240 nan 4.420 nan 0.000 0.276 239 P C -0.346 176.978 177.300 0.040 0.000 1.243 239 P CA -0.345 62.754 63.100 -0.002 0.000 0.768 239 P CB 0.399 32.083 31.700 -0.027 0.000 0.856 240 M N 2.034 121.669 119.600 0.059 0.000 2.211 240 M HA 0.142 4.623 4.480 0.000 0.000 0.356 240 M C 1.025 177.378 176.300 0.089 0.000 1.216 240 M CA 0.393 55.755 55.300 0.102 0.000 1.134 240 M CB 0.563 33.215 32.600 0.085 0.000 1.564 240 M HN 0.292 nan 8.290 nan 0.000 0.463 241 S N 1.202 116.971 115.700 0.116 0.000 2.497 241 S HA 0.486 4.956 4.470 0.000 0.000 0.221 241 S C 0.395 174.972 174.600 -0.039 0.000 1.037 241 S CA -0.042 58.221 58.200 0.104 0.000 0.920 241 S CB 0.575 63.888 63.200 0.189 0.000 0.800 241 S HN 0.812 nan 8.310 nan 0.000 0.505 242 A N 1.755 124.501 122.820 -0.124 0.000 2.532 242 A HA 0.579 4.899 4.320 0.000 0.000 0.296 242 A C -0.118 177.437 177.584 -0.047 0.000 1.058 242 A CA -0.816 50.971 52.037 -0.417 0.000 0.729 242 A CB 0.469 18.545 19.000 -1.541 0.000 1.285 242 A HN 0.170 nan 8.150 nan 0.000 0.396 243 T N 0.504 115.040 114.554 -0.030 0.000 2.813 243 T HA 0.510 4.860 4.350 0.000 0.000 0.297 243 T C 0.639 175.421 174.700 0.137 0.000 1.036 243 T CA -0.559 61.582 62.100 0.069 0.000 1.044 243 T CB 0.266 69.159 68.868 0.042 0.000 0.993 243 T HN 0.722 nan 8.240 nan 0.000 0.535 244 L N 1.904 123.207 121.223 0.134 0.000 2.628 244 L HA 0.357 4.698 4.340 0.000 0.000 0.292 244 L C 0.993 177.726 176.870 -0.228 0.000 1.250 244 L CA 0.928 55.813 54.840 0.075 0.000 0.892 244 L CB -0.467 41.664 42.059 0.120 0.000 1.138 244 L HN 1.138 nan 8.230 nan 0.000 0.502 245 G N 4.128 112.406 108.800 -0.869 0.000 2.606 245 G HA2 0.517 4.477 3.960 0.000 0.000 0.300 245 G HA3 0.517 4.477 3.960 0.000 0.000 0.300 245 G C -1.819 171.950 174.900 -1.884 0.000 1.360 245 G CA -0.789 43.229 45.100 -1.804 0.000 0.783 245 G HN 0.576 nan 8.290 nan 0.000 0.484 246 R N -0.318 119.097 120.500 -1.808 0.000 2.513 246 R HA 0.540 4.880 4.340 0.000 0.000 0.301 246 R C -0.728 175.277 176.300 -0.492 0.000 0.968 246 R CA -0.633 54.904 56.100 -0.938 0.000 0.872 246 R CB 0.868 30.730 30.300 -0.731 0.000 1.177 246 R HN 0.735 nan 8.270 nan 0.000 0.444 247 H N 1.556 120.581 119.070 -0.074 0.000 2.615 247 H HA 0.055 4.611 4.556 0.000 0.000 0.363 247 H C 0.995 176.301 175.328 -0.036 0.000 1.148 247 H CA -0.434 55.641 56.048 0.044 0.000 1.401 247 H CB 1.658 31.476 29.762 0.093 0.000 1.461 247 H HN 0.284 nan 8.280 nan 0.000 0.588 248 V N 1.634 121.633 119.914 0.142 0.000 2.446 248 V HA -0.205 3.915 4.120 0.000 0.000 0.244 248 V C 1.915 177.996 176.094 -0.022 0.000 1.039 248 V CA 1.856 64.185 62.300 0.048 0.000 1.045 248 V CB -0.292 31.559 31.823 0.047 0.000 0.681 248 V HN 0.831 nan 8.190 nan 0.000 0.459 249 N N 1.432 120.049 118.700 -0.139 0.000 2.207 249 N HA -0.131 4.609 4.740 0.000 0.000 0.182 249 N C 1.184 176.362 175.510 -0.553 0.000 1.020 249 N CA 1.884 54.744 53.050 -0.316 0.000 0.858 249 N CB -0.566 37.619 38.487 -0.504 0.000 0.991 249 N HN 0.599 nan 8.380 nan 0.000 0.427 250 D N -0.100 120.019 120.400 -0.468 0.000 2.433 250 D HA 0.093 4.733 4.640 0.000 0.000 0.211 250 D C 0.687 176.944 176.300 -0.071 0.000 1.114 250 D CA -0.390 53.390 54.000 -0.368 0.000 0.837 250 D CB -0.365 40.274 40.800 -0.268 0.000 0.984 250 D HN 0.279 nan 8.370 nan 0.000 0.505 251 L N -1.032 120.185 121.223 -0.009 0.000 4.137 251 L HA -0.251 4.089 4.340 0.000 0.000 0.421 251 L C 0.187 177.076 176.870 0.032 0.000 1.162 251 L CA -0.021 54.835 54.840 0.026 0.000 0.978 251 L CB -1.824 40.254 42.059 0.032 0.000 1.957 251 L HN 0.191 nan 8.230 nan 0.000 0.978 252 M N 1.134 120.782 119.600 0.081 0.000 2.246 252 M HA 0.278 4.758 4.480 0.000 0.000 0.350 252 M C -0.105 176.187 176.300 -0.012 0.000 1.406 252 M CA 0.283 55.629 55.300 0.076 0.000 1.089 252 M CB 0.781 33.499 32.600 0.196 0.000 1.782 252 M HN 0.178 nan 8.290 nan 0.000 0.457 253 L N 6.485 127.686 121.223 -0.036 0.000 2.261 253 L HA 0.646 4.986 4.340 0.000 0.000 0.289 253 L C -0.727 176.128 176.870 -0.024 0.000 1.059 253 L CA 0.491 55.276 54.840 -0.092 0.000 0.816 253 L CB 0.104 42.158 42.059 -0.009 0.000 1.191 253 L HN 0.852 nan 8.230 nan 0.000 0.431 254 S N 3.768 119.457 115.700 -0.019 0.000 2.570 254 S HA 0.784 5.254 4.470 0.000 0.000 0.270 254 S C -0.726 174.034 174.600 0.266 0.000 1.149 254 S CA -0.839 57.420 58.200 0.098 0.000 0.837 254 S CB 1.364 64.552 63.200 -0.021 0.000 1.124 254 S HN 0.555 nan 8.310 nan 0.000 0.465 255 F N -0.801 119.185 119.950 0.060 0.000 2.618 255 F HA 0.883 5.410 4.527 0.000 0.000 0.332 255 F C -1.478 174.344 175.800 0.037 0.000 1.061 255 F CA -1.696 56.370 58.000 0.112 0.000 0.974 255 F CB 0.538 39.578 39.000 0.068 0.000 1.310 255 F HN 0.659 nan 8.300 nan 0.000 0.491 256 Y N 2.042 122.262 120.300 -0.132 0.000 2.429 256 Y HA 0.678 5.228 4.550 0.000 0.000 0.342 256 Y C 0.087 175.965 175.900 -0.037 0.000 1.004 256 Y CA -1.197 56.790 58.100 -0.188 0.000 1.075 256 Y CB 2.214 40.595 38.460 -0.132 0.000 1.214 256 Y HN 0.773 nan 8.280 nan 0.000 0.455 257 M N 1.002 120.658 119.600 0.094 0.000 2.531 257 M HA 0.609 5.089 4.480 0.000 0.000 0.286 257 M C -1.712 174.635 176.300 0.080 0.000 1.232 257 M CA -1.232 54.147 55.300 0.132 0.000 0.877 257 M CB 2.248 34.959 32.600 0.185 0.000 1.726 257 M HN 0.272 nan 8.290 nan 0.000 0.463 258 K N 2.690 123.097 120.400 0.011 0.000 2.350 258 K HA 0.293 4.613 4.320 0.000 0.000 0.279 258 K C 0.185 176.557 176.600 -0.379 0.000 1.027 258 K CA 0.076 56.287 56.287 -0.126 0.000 0.969 258 K CB 1.333 33.760 32.500 -0.121 0.000 0.954 258 K HN 0.927 nan 8.250 nan 0.000 0.474 259 T N -0.661 113.531 114.554 -0.603 0.000 2.847 259 T HA 0.241 4.591 4.350 0.000 0.000 0.279 259 T C -1.747 172.238 174.700 -1.192 0.000 0.984 259 T CA -1.752 59.621 62.100 -1.212 0.000 0.988 259 T CB 0.953 69.127 68.868 -1.157 0.000 1.040 259 T HN 0.175 nan 8.240 nan 0.000 0.528 260 P HA 0.063 nan 4.420 nan 0.000 0.223 260 P C 1.414 178.256 177.300 -0.764 0.000 1.144 260 P CA 0.905 63.310 63.100 -1.157 0.000 0.783 260 P CB -0.352 30.462 31.700 -1.477 0.000 0.771 261 G N -1.536 106.834 108.800 -0.718 0.000 2.920 261 G HA2 0.210 4.170 3.960 0.000 0.000 0.208 261 G HA3 0.210 4.170 3.960 0.000 0.000 0.208 261 G C 1.255 176.054 174.900 -0.168 0.000 1.159 261 G CA 0.414 45.439 45.100 -0.125 0.000 0.784 261 G HN 0.376 nan 8.290 nan 0.000 0.535 262 G N -0.331 108.259 108.800 -0.351 0.000 2.189 262 G HA2 -0.290 3.670 3.960 0.000 0.000 0.267 262 G HA3 -0.290 3.670 3.960 0.000 0.000 0.267 262 G C 0.357 175.242 174.900 -0.024 0.000 0.975 262 G CA 0.621 45.627 45.100 -0.156 0.000 0.644 262 G HN 0.978 nan 8.290 nan 0.000 0.537 263 F N 0.438 120.437 119.950 0.083 0.000 2.380 263 F HA 0.786 5.313 4.527 0.000 0.000 0.321 263 F C 0.159 176.048 175.800 0.149 0.000 1.103 263 F CA -2.015 56.066 58.000 0.135 0.000 1.067 263 F CB 0.623 39.726 39.000 0.172 0.000 1.265 263 F HN -0.088 nan 8.300 nan 0.000 0.517 264 D N 1.249 121.898 120.400 0.415 0.000 2.313 264 D HA 0.391 5.031 4.640 0.000 0.000 0.247 264 D C -0.294 176.259 176.300 0.422 0.000 1.094 264 D CA 0.114 54.320 54.000 0.344 0.000 0.925 264 D CB 1.654 42.721 40.800 0.445 0.000 1.188 264 D HN 0.476 nan 8.370 nan 0.000 0.430 265 I N 1.021 121.746 120.570 0.258 0.000 2.433 265 I HA 0.118 4.288 4.170 0.000 0.000 0.292 265 I C 0.308 176.397 176.117 -0.047 0.000 1.001 265 I CA -0.654 60.776 61.300 0.217 0.000 1.119 265 I CB 1.736 39.903 38.000 0.279 0.000 1.289 265 I HN 0.192 nan 8.210 nan 0.000 0.438 266 E N 6.574 126.654 120.200 -0.200 0.000 2.200 266 E HA 0.249 4.599 4.350 0.000 0.000 0.283 266 E C -1.695 174.710 176.600 -0.324 0.000 1.015 266 E CA -0.463 55.566 56.400 -0.619 0.000 0.819 266 E CB 1.099 30.288 29.700 -0.852 0.000 1.081 266 E HN 0.407 nan 8.360 nan 0.000 0.397 267 F N 4.029 123.617 119.950 -0.603 0.000 2.403 267 F HA 0.594 5.121 4.527 0.000 0.000 0.355 267 F C -0.046 175.609 175.800 -0.241 0.000 1.119 267 F CA -0.173 57.596 58.000 -0.385 0.000 1.007 267 F CB 1.323 40.031 39.000 -0.486 0.000 1.194 267 F HN 0.524 nan 8.300 nan 0.000 0.443 268 G N 2.826 111.443 108.800 -0.306 0.000 2.766 268 G HA2 0.622 4.582 3.960 0.000 0.000 0.288 268 G HA3 0.622 4.582 3.960 0.000 0.000 0.288 268 G C -1.681 173.120 174.900 -0.165 0.000 1.408 268 G CA -0.621 44.394 45.100 -0.142 0.000 0.852 268 G HN 0.945 nan 8.290 nan 0.000 0.487 269 C N -2.309 116.950 119.300 -0.067 0.000 3.154 269 C HA 0.868 5.329 4.460 0.000 0.000 0.312 269 C C 0.268 175.249 174.990 -0.015 0.000 1.349 269 C CA -0.501 58.486 59.018 -0.052 0.000 1.518 269 C CB 0.975 28.697 27.740 -0.029 0.000 1.934 269 C HN 1.073 nan 8.230 nan 0.000 0.462 270 E N -0.412 119.785 120.200 -0.006 0.000 2.553 270 E HA -0.118 4.232 4.350 0.000 0.000 0.264 270 E C 0.548 177.157 176.600 0.014 0.000 1.068 270 E CA 0.689 57.097 56.400 0.012 0.000 0.774 270 E CB -1.567 28.149 29.700 0.026 0.000 1.349 270 E HN 1.205 nan 8.360 nan 0.000 0.404 271 G N 1.410 110.213 108.800 0.005 0.000 2.442 271 G HA2 0.219 4.179 3.960 0.000 0.000 0.249 271 G HA3 0.219 4.179 3.960 0.000 0.000 0.249 271 G C 0.205 175.114 174.900 0.014 0.000 1.263 271 G CA -0.231 44.875 45.100 0.010 0.000 0.846 271 G HN 0.199 nan 8.290 nan 0.000 0.555 272 R N 1.648 122.157 120.500 0.016 0.000 2.459 272 R HA 0.317 4.657 4.340 0.000 0.000 0.281 272 R C -0.540 175.769 176.300 0.015 0.000 1.050 272 R CA -0.374 55.743 56.100 0.028 0.000 1.055 272 R CB 0.879 31.204 30.300 0.042 0.000 1.045 272 R HN 0.531 nan 8.270 nan 0.000 0.495 273 Q N 1.789 121.598 119.800 0.014 0.000 2.306 273 Q HA 0.442 4.782 4.340 0.000 0.000 0.265 273 Q C -1.131 174.843 176.000 -0.043 0.000 1.022 273 Q CA -1.140 54.652 55.803 -0.018 0.000 0.853 273 Q CB 2.819 31.556 28.738 -0.001 0.000 1.327 273 Q HN 0.425 nan 8.270 nan 0.000 0.449 274 V N 1.456 121.294 119.914 -0.127 0.000 2.604 274 V HA 0.214 4.334 4.120 0.000 0.000 0.305 274 V C -0.729 175.323 176.094 -0.071 0.000 1.043 274 V CA -0.724 61.456 62.300 -0.200 0.000 0.888 274 V CB 1.985 33.411 31.823 -0.662 0.000 0.995 274 V HN 0.692 nan 8.190 nan 0.000 0.429 275 D N 2.905 123.334 120.400 0.047 0.000 2.373 275 D HA 0.210 4.850 4.640 0.000 0.000 0.227 275 D C 0.614 176.984 176.300 0.115 0.000 1.091 275 D CA -0.283 53.756 54.000 0.065 0.000 0.840 275 D CB 1.657 42.507 40.800 0.084 0.000 1.060 275 D HN 0.510 nan 8.370 nan 0.000 0.502 276 D N 2.954 123.395 120.400 0.067 0.000 2.265 276 D HA -0.143 4.497 4.640 0.000 0.000 0.208 276 D C 1.608 177.976 176.300 0.114 0.000 0.977 276 D CA 0.766 54.826 54.000 0.100 0.000 0.871 276 D CB 0.308 41.134 40.800 0.044 0.000 0.925 276 D HN 0.493 nan 8.370 nan 0.000 0.485 277 R N 0.199 120.751 120.500 0.086 0.000 2.189 277 R HA -0.087 4.253 4.340 0.000 0.000 0.218 277 R C 1.077 177.423 176.300 0.077 0.000 1.074 277 R CA 1.445 57.585 56.100 0.066 0.000 0.991 277 R CB 0.091 30.420 30.300 0.047 0.000 0.883 277 R HN 0.333 nan 8.270 nan 0.000 0.457 278 D N -2.342 118.127 120.400 0.115 0.000 2.498 278 D HA -0.081 4.559 4.640 0.000 0.000 0.223 278 D C 0.098 176.462 176.300 0.106 0.000 1.125 278 D CA -0.485 53.572 54.000 0.094 0.000 0.835 278 D CB -0.317 40.529 40.800 0.077 0.000 1.086 278 D HN 0.085 nan 8.370 nan 0.000 0.510 279 W N 2.591 123.891 121.300 0.001 0.000 2.347 279 W HA 0.174 4.834 4.660 0.000 0.000 0.333 279 W C -0.854 175.659 176.519 -0.010 0.000 1.383 279 W CA -0.031 57.312 57.345 -0.003 0.000 1.283 279 W CB 0.507 29.960 29.460 -0.012 0.000 1.253 279 W HN -0.103 nan 8.180 nan 0.000 0.563 280 I N 6.755 126.873 120.570 -0.755 0.000 2.312 280 I HA 0.153 4.323 4.170 0.000 0.000 0.290 280 I C 0.645 176.407 176.117 -0.591 0.000 1.008 280 I CA -0.816 60.179 61.300 -0.508 0.000 1.226 280 I CB 0.168 37.941 38.000 -0.379 0.000 1.371 280 I HN 0.379 nan 8.210 nan 0.000 0.468 281 A N 8.232 130.938 122.820 -0.189 0.000 2.444 281 A HA 0.458 4.778 4.320 0.000 0.000 0.273 281 A C 0.516 178.045 177.584 -0.091 0.000 1.136 281 A CA -0.002 52.012 52.037 -0.038 0.000 0.799 281 A CB 0.177 19.198 19.000 0.035 0.000 1.081 281 A HN 0.806 nan 8.150 nan 0.000 0.509 282 R N 0.658 121.116 120.500 -0.069 0.000 3.076 282 R HA 0.600 4.940 4.340 0.000 0.000 0.239 282 R C -0.725 175.578 176.300 0.005 0.000 1.392 282 R CA -0.798 55.268 56.100 -0.056 0.000 1.044 282 R CB 1.270 31.514 30.300 -0.093 0.000 1.389 282 R HN 0.826 nan 8.270 nan 0.000 0.498 283 E N 0.794 121.015 120.200 0.035 0.000 2.191 283 E HA 0.307 4.657 4.350 0.000 0.000 0.263 283 E C -1.304 175.348 176.600 0.086 0.000 0.881 283 E CA -0.443 56.020 56.400 0.106 0.000 0.757 283 E CB 1.665 31.475 29.700 0.183 0.000 1.147 283 E HN 0.416 nan 8.360 nan 0.000 0.414 284 S N 2.167 117.920 115.700 0.088 0.000 2.610 284 S HA 0.241 4.712 4.470 0.000 0.000 0.273 284 S C 0.611 175.254 174.600 0.072 0.000 1.274 284 S CA -0.210 58.024 58.200 0.057 0.000 1.023 284 S CB 1.474 64.682 63.200 0.014 0.000 0.962 284 S HN 0.736 nan 8.310 nan 0.000 0.523 285 T N -2.387 112.198 114.554 0.053 0.000 3.058 285 T HA 0.624 4.974 4.350 0.000 0.000 0.278 285 T C -0.038 174.688 174.700 0.044 0.000 0.974 285 T CA 0.009 62.136 62.100 0.045 0.000 0.893 285 T CB 0.221 69.113 68.868 0.040 0.000 1.138 285 T HN 0.704 nan 8.240 nan 0.000 0.529 286 A N 0.214 123.066 122.820 0.053 0.000 2.572 286 A HA 0.757 5.077 4.320 0.000 0.000 0.295 286 A C 0.692 178.332 177.584 0.093 0.000 1.072 286 A CA -0.534 51.545 52.037 0.070 0.000 0.691 286 A CB 1.271 20.316 19.000 0.075 0.000 1.291 286 A HN 0.013 nan 8.150 nan 0.000 0.404 287 V N 0.487 120.482 119.914 0.135 0.000 2.453 287 V HA 0.040 4.160 4.120 0.000 0.000 0.247 287 V C 0.856 177.149 176.094 0.332 0.000 1.048 287 V CA 2.109 64.545 62.300 0.226 0.000 1.049 287 V CB -0.116 31.864 31.823 0.262 0.000 0.672 287 V HN 0.754 nan 8.190 nan 0.000 0.457 288 S N -1.418 114.417 115.700 0.226 0.000 2.548 288 S HA 0.514 4.984 4.470 0.000 0.000 0.286 288 S C 0.264 174.910 174.600 0.076 0.000 1.098 288 S CA -0.593 57.694 58.200 0.145 0.000 0.930 288 S CB 2.509 65.781 63.200 0.119 0.000 1.070 288 S HN 0.083 nan 8.310 nan 0.000 0.480 289 L N 1.618 122.850 121.223 0.015 0.000 2.046 289 L HA 0.072 4.412 4.340 0.000 0.000 0.208 289 L C 0.453 177.449 176.870 0.210 0.000 1.077 289 L CA 1.452 56.345 54.840 0.088 0.000 0.747 289 L CB 0.070 42.172 42.059 0.071 0.000 0.896 289 L HN 0.746 nan 8.230 nan 0.000 0.432 290 W N -3.458 117.837 121.300 -0.008 0.000 3.153 290 W HA 0.469 5.129 4.660 -0.000 0.000 0.316 290 W C 0.290 176.755 176.519 -0.089 0.000 1.255 290 W CA -0.602 56.723 57.345 -0.032 0.000 1.192 290 W CB -0.223 29.213 29.460 -0.040 0.000 1.400 290 W HN 0.142 nan 8.180 nan 0.000 0.568 291 G N 1.322 110.323 108.800 0.335 0.000 2.581 291 G HA2 -0.370 3.590 3.960 0.000 0.000 0.291 291 G HA3 -0.370 3.590 3.960 0.000 0.000 0.291 291 G C 0.076 174.971 174.900 -0.009 0.000 1.277 291 G CA 1.415 46.598 45.100 0.138 0.000 0.959 291 G HN 1.698 nan 8.290 nan 0.000 0.554 292 H N -0.825 118.166 119.070 -0.131 0.000 2.819 292 H HA -0.137 4.419 4.556 0.000 0.000 0.315 292 H C 0.021 175.213 175.328 -0.226 0.000 1.242 292 H CA 0.574 56.463 56.048 -0.264 0.000 1.157 292 H CB -0.932 28.695 29.762 -0.225 0.000 1.451 292 H HN 0.707 nan 8.280 nan 0.000 0.430 293 D N 0.316 120.702 120.400 -0.024 0.000 2.383 293 D HA 0.004 4.644 4.640 0.000 0.000 0.245 293 D C 0.611 176.879 176.300 -0.053 0.000 1.263 293 D CA -0.161 53.850 54.000 0.019 0.000 0.936 293 D CB -0.241 40.585 40.800 0.044 0.000 1.053 293 D HN 0.285 nan 8.370 nan 0.000 0.507 294 F N 1.415 121.363 119.950 -0.003 0.000 2.641 294 F HA -0.082 4.445 4.527 0.000 0.000 0.298 294 F C 2.445 178.240 175.800 -0.009 0.000 1.146 294 F CA 0.591 58.566 58.000 -0.041 0.000 1.464 294 F CB -0.114 38.829 39.000 -0.095 0.000 1.101 294 F HN 0.298 nan 8.300 nan 0.000 0.585 295 T N -0.337 114.305 114.554 0.146 0.000 3.077 295 T HA -0.100 4.250 4.350 0.000 0.000 0.269 295 T C 2.205 176.944 174.700 0.066 0.000 1.146 295 T CA 1.213 63.369 62.100 0.093 0.000 1.091 295 T CB -0.368 68.543 68.868 0.072 0.000 0.892 295 T HN 0.307 nan 8.240 nan 0.000 0.533 296 V N -1.668 118.280 119.914 0.057 0.000 3.129 296 V HA 0.499 4.619 4.120 0.000 0.000 0.259 296 V C 0.919 177.037 176.094 0.040 0.000 1.116 296 V CA 0.700 63.023 62.300 0.039 0.000 1.127 296 V CB -0.512 31.326 31.823 0.025 0.000 0.742 296 V HN 0.393 nan 8.190 nan 0.000 0.474 297 G N -1.114 107.717 108.800 0.051 0.000 2.050 297 G HA2 0.686 4.646 3.960 0.000 0.000 0.274 297 G HA3 0.686 4.646 3.960 0.000 0.000 0.274 297 G C -0.901 174.050 174.900 0.085 0.000 1.733 297 G CA 0.131 45.277 45.100 0.077 0.000 0.905 297 G HN 1.002 nan 8.290 nan 0.000 0.728 298 A N 1.086 123.976 122.820 0.116 0.000 2.548 298 A HA 1.292 5.612 4.320 0.000 0.000 0.282 298 A C 0.760 178.456 177.584 0.187 0.000 1.288 298 A CA 1.238 53.344 52.037 0.116 0.000 0.748 298 A CB 0.424 19.474 19.000 0.083 0.000 1.339 298 A HN 3.075 nan 8.150 nan 0.000 0.475 299 R N 0.000 120.577 120.500 0.128 0.000 2.786 299 R HA 0.000 4.340 4.340 0.000 0.000 0.208 299 R CA 0.000 56.146 56.100 0.077 0.000 0.921 299 R CB 0.000 30.321 30.300 0.035 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535