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 2zsu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRDMEFIEWY PRGYGVAFKV KRKILEEQSE YQKIEVYETE GFGKLLAIDG DATA SEQUENCE TVQLVTEGEK SYHEPLVHPA MLAHPNPRRV LIIGGGDGGA IREVLKHEEV DATA SEQUENCE EEVIMVEIDK KVIEISAKYI GIDGGILEKM LSDKHEKGKL IIGDGVKFIE DATA SEQUENCE ENSGFDVIIV DSTDPVGPAE MLFSEEFYKN AYRALNDPGI YVTQAGSVYL DATA SEQUENCE FTDEFLTAYR KMRKVFDKVY YYSFPVIGYA SPWAFLVGVK GSIDFMKVDA DATA SEQUENCE EKGKKLGLEY YDPDKHETLF QMPRYIVQML 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 R N 0.915 121.433 120.500 0.030 0.000 2.200 2 R HA 0.149 4.487 4.340 -0.004 0.000 0.208 2 R C -0.349 175.974 176.300 0.038 0.000 1.033 2 R CA 2.278 58.397 56.100 0.031 0.000 1.000 2 R CB 0.055 30.372 30.300 0.028 0.000 0.906 2 R HN 0.908 nan 8.270 nan 0.000 0.462 3 D N -2.629 117.797 120.400 0.043 0.000 2.798 3 D HA 0.241 4.878 4.640 -0.004 0.000 0.308 3 D C -1.004 175.334 176.300 0.064 0.000 1.187 3 D CA -0.756 53.276 54.000 0.054 0.000 1.033 3 D CB 0.268 41.101 40.800 0.056 0.000 1.445 3 D HN -0.248 nan 8.370 nan 0.000 0.550 4 M N -0.058 119.590 119.600 0.080 0.000 2.209 4 M HA 0.443 4.921 4.480 -0.004 0.000 0.355 4 M C -0.978 175.385 176.300 0.106 0.000 1.171 4 M CA 0.027 55.387 55.300 0.100 0.000 1.069 4 M CB 1.282 33.955 32.600 0.123 0.000 1.622 4 M HN 0.349 nan 8.290 nan 0.000 0.459 5 E N 1.968 122.228 120.200 0.101 0.000 2.293 5 E HA 0.528 4.876 4.350 -0.004 0.000 0.270 5 E C -1.806 174.846 176.600 0.088 0.000 0.879 5 E CA -0.643 55.811 56.400 0.089 0.000 0.756 5 E CB 2.573 32.299 29.700 0.044 0.000 1.208 5 E HN 0.526 nan 8.360 nan 0.000 0.428 6 F N 3.527 123.429 119.950 -0.080 0.000 2.507 6 F HA 0.648 5.172 4.527 -0.004 0.000 0.325 6 F C -1.515 174.201 175.800 -0.141 0.000 1.116 6 F CA -0.575 57.315 58.000 -0.183 0.000 0.930 6 F CB 0.749 39.488 39.000 -0.434 0.000 1.146 6 F HN 0.335 nan 8.300 nan 0.000 0.447 7 I N 4.719 124.601 120.570 -1.146 0.000 2.619 7 I HA 0.298 4.466 4.170 -0.004 0.000 0.292 7 I C -1.271 174.208 176.117 -1.064 0.000 1.100 7 I CA -0.777 59.961 61.300 -0.936 0.000 1.043 7 I CB 2.347 39.890 38.000 -0.761 0.000 1.239 7 I HN 0.599 nan 8.210 nan 0.000 0.420 8 E N 5.243 125.031 120.200 -0.687 0.000 2.129 8 E HA 0.325 4.672 4.350 -0.004 0.000 0.268 8 E C -1.829 174.575 176.600 -0.327 0.000 0.900 8 E CA -0.615 55.565 56.400 -0.368 0.000 0.755 8 E CB 1.066 30.735 29.700 -0.051 0.000 1.117 8 E HN 0.397 nan 8.360 nan 0.000 0.410 9 W N 4.009 125.256 121.300 -0.088 0.000 2.361 9 W HA 0.322 4.979 4.660 -0.006 0.000 0.309 9 W C -0.503 176.046 176.519 0.049 0.000 1.122 9 W CA -0.441 56.919 57.345 0.026 0.000 1.208 9 W CB 0.683 30.130 29.460 -0.022 0.000 1.246 9 W HN 0.526 nan 8.180 nan 0.000 0.490 10 Y N 2.685 123.180 120.300 0.324 0.000 2.618 10 Y HA 0.488 5.035 4.550 -0.004 0.000 0.326 10 Y C -1.567 174.514 175.900 0.301 0.000 1.168 10 Y CA -2.649 55.635 58.100 0.308 0.000 1.269 10 Y CB -0.361 38.240 38.460 0.235 0.000 1.388 10 Y HN 0.153 nan 8.280 nan 0.000 0.528 11 P HA 0.138 nan 4.420 nan 0.000 0.271 11 P C -0.346 177.115 177.300 0.268 0.000 1.233 11 P CA 0.330 63.608 63.100 0.297 0.000 0.789 11 P CB 0.473 32.341 31.700 0.280 0.000 0.951 12 R N 0.145 120.754 120.500 0.181 0.000 3.922 12 R HA -0.168 4.169 4.340 -0.004 0.000 0.447 12 R C 0.979 177.388 176.300 0.183 0.000 1.035 12 R CA 1.100 57.289 56.100 0.148 0.000 1.289 12 R CB -2.935 27.442 30.300 0.129 0.000 1.906 12 R HN 0.984 nan 8.270 nan 0.000 0.540 13 G N 0.737 109.677 108.800 0.233 0.000 2.225 13 G HA2 -0.373 3.585 3.960 -0.004 0.000 0.264 13 G HA3 -0.373 3.585 3.960 -0.004 0.000 0.264 13 G C -0.323 174.856 174.900 0.464 0.000 1.060 13 G CA 0.612 45.868 45.100 0.259 0.000 0.833 13 G HN 0.508 nan 8.290 nan 0.000 0.498 14 Y N 0.558 121.076 120.300 0.364 0.000 2.361 14 Y HA 0.610 5.157 4.550 -0.005 0.000 0.332 14 Y C 0.552 176.578 175.900 0.209 0.000 1.101 14 Y CA -0.162 58.081 58.100 0.238 0.000 1.137 14 Y CB 1.812 40.311 38.460 0.065 0.000 1.207 14 Y HN 0.434 nan 8.280 nan 0.000 0.463 15 G N 3.730 111.988 108.800 -0.903 0.000 2.591 15 G HA2 0.543 4.501 3.960 -0.004 0.000 0.306 15 G HA3 0.543 4.501 3.960 -0.004 0.000 0.306 15 G C -2.131 172.198 174.900 -0.952 0.000 1.334 15 G CA -0.772 43.706 45.100 -1.037 0.000 0.981 15 G HN 0.577 nan 8.290 nan 0.000 0.491 16 V N 1.297 120.897 119.914 -0.524 0.000 2.347 16 V HA 0.692 4.810 4.120 -0.004 0.000 0.280 16 V C 0.463 176.333 176.094 -0.374 0.000 1.021 16 V CA -0.445 61.646 62.300 -0.348 0.000 0.847 16 V CB 0.813 32.631 31.823 -0.009 0.000 0.990 16 V HN 1.078 nan 8.190 nan 0.000 0.444 17 A N 5.261 127.797 122.820 -0.473 0.000 2.355 17 A HA 0.968 5.285 4.320 -0.004 0.000 0.324 17 A C -1.272 176.060 177.584 -0.420 0.000 1.117 17 A CA -0.423 51.407 52.037 -0.344 0.000 0.785 17 A CB 1.191 19.993 19.000 -0.330 0.000 1.254 17 A HN 0.621 nan 8.150 nan 0.000 0.453 18 F N 0.743 120.672 119.950 -0.035 0.000 2.574 18 F HA 0.381 4.906 4.527 -0.003 0.000 0.313 18 F C 0.251 176.068 175.800 0.028 0.000 1.130 18 F CA -0.419 57.569 58.000 -0.020 0.000 0.936 18 F CB 2.473 41.440 39.000 -0.055 0.000 1.219 18 F HN 0.482 nan 8.300 nan 0.000 0.445 19 K N 3.157 123.693 120.400 0.226 0.000 2.322 19 K HA 0.582 4.900 4.320 -0.004 0.000 0.283 19 K C -0.653 176.059 176.600 0.187 0.000 1.042 19 K CA -0.537 55.849 56.287 0.165 0.000 0.958 19 K CB 1.288 33.865 32.500 0.128 0.000 0.984 19 K HN 0.458 nan 8.250 nan 0.000 0.473 20 V N -0.161 119.845 119.914 0.153 0.000 2.864 20 V HA 0.327 4.444 4.120 -0.004 0.000 0.314 20 V C 0.589 176.761 176.094 0.130 0.000 1.073 20 V CA -0.908 61.478 62.300 0.145 0.000 0.956 20 V CB 1.938 33.856 31.823 0.158 0.000 1.023 20 V HN 0.686 nan 8.190 nan 0.000 0.435 21 K N 1.659 122.128 120.400 0.116 0.000 2.116 21 K HA 0.178 4.496 4.320 -0.004 0.000 0.203 21 K C 0.675 177.332 176.600 0.095 0.000 1.052 21 K CA 1.343 57.686 56.287 0.093 0.000 0.952 21 K CB 0.068 32.614 32.500 0.075 0.000 0.729 21 K HN 0.875 nan 8.250 nan 0.000 0.446 22 R N -0.165 120.405 120.500 0.117 0.000 3.033 22 R HA 0.124 4.462 4.340 -0.004 0.000 0.284 22 R C -2.023 174.340 176.300 0.104 0.000 0.997 22 R CA -0.858 55.307 56.100 0.109 0.000 0.851 22 R CB 0.455 30.791 30.300 0.061 0.000 1.297 22 R HN -0.168 nan 8.270 nan 0.000 0.518 23 K N 2.095 122.513 120.400 0.031 0.000 2.284 23 K HA 0.282 4.599 4.320 -0.004 0.000 0.287 23 K C 0.619 177.094 176.600 -0.208 0.000 1.081 23 K CA -0.379 55.776 56.287 -0.219 0.000 0.910 23 K CB 0.593 32.912 32.500 -0.302 0.000 1.088 23 K HN 0.572 nan 8.250 nan 0.000 0.478 24 I N 3.868 124.304 120.570 -0.225 0.000 2.617 24 I HA -0.067 4.100 4.170 -0.004 0.000 0.256 24 I C 0.347 176.317 176.117 -0.244 0.000 1.167 24 I CA 0.423 61.631 61.300 -0.154 0.000 1.469 24 I CB 0.086 38.040 38.000 -0.077 0.000 1.098 24 I HN 0.513 nan 8.210 nan 0.000 0.436 25 L N -0.378 120.630 121.223 -0.357 0.000 2.794 25 L HA 0.429 4.767 4.340 -0.004 0.000 0.261 25 L C -1.547 175.130 176.870 -0.322 0.000 0.989 25 L CA -0.353 54.272 54.840 -0.359 0.000 0.900 25 L CB 2.008 43.736 42.059 -0.552 0.000 1.473 25 L HN 0.016 nan 8.230 nan 0.000 0.414 26 E N 2.350 122.413 120.200 -0.229 0.000 2.367 26 E HA 0.359 4.707 4.350 -0.004 0.000 0.292 26 E C -1.925 174.608 176.600 -0.112 0.000 0.900 26 E CA -0.347 55.960 56.400 -0.156 0.000 0.807 26 E CB 1.346 30.976 29.700 -0.118 0.000 1.337 26 E HN 0.638 nan 8.360 nan 0.000 0.394 27 E N 3.809 123.955 120.200 -0.091 0.000 2.244 27 E HA 0.152 4.500 4.350 -0.004 0.000 0.260 27 E C -1.316 175.263 176.600 -0.034 0.000 0.884 27 E CA -0.735 55.628 56.400 -0.061 0.000 0.777 27 E CB 1.589 31.250 29.700 -0.064 0.000 1.197 27 E HN 0.319 nan 8.360 nan 0.000 0.416 28 Q N 2.966 122.750 119.800 -0.025 0.000 2.369 28 Q HA 0.169 4.507 4.340 -0.004 0.000 0.247 28 Q C -0.558 175.432 176.000 -0.017 0.000 1.083 28 Q CA -0.109 55.684 55.803 -0.015 0.000 0.905 28 Q CB 0.672 29.400 28.738 -0.017 0.000 1.305 28 Q HN 0.527 nan 8.270 nan 0.000 0.465 29 S N 1.876 117.574 115.700 -0.004 0.000 2.661 29 S HA 0.144 4.612 4.470 -0.004 0.000 0.265 29 S C 0.999 175.565 174.600 -0.058 0.000 1.225 29 S CA -0.191 58.005 58.200 -0.007 0.000 0.986 29 S CB 0.846 64.076 63.200 0.049 0.000 1.008 29 S HN 0.797 nan 8.310 nan 0.000 0.565 30 E N -0.564 119.547 120.200 -0.147 0.000 2.204 30 E HA -0.159 4.189 4.350 -0.004 0.000 0.195 30 E C 0.841 177.178 176.600 -0.438 0.000 0.990 30 E CA 1.357 57.546 56.400 -0.352 0.000 0.821 30 E CB -0.128 29.228 29.700 -0.574 0.000 0.750 30 E HN 0.817 nan 8.360 nan 0.000 0.477 31 Y N -0.496 119.801 120.300 -0.004 0.000 2.558 31 Y HA 0.178 4.726 4.550 -0.004 0.000 0.273 31 Y C 1.011 176.908 175.900 -0.005 0.000 1.100 31 Y CA 0.012 58.110 58.100 -0.005 0.000 1.276 31 Y CB 0.578 39.035 38.460 -0.005 0.000 1.196 31 Y HN 0.000 nan 8.280 nan 0.000 0.527 32 Q N -0.404 119.479 119.800 0.138 0.000 2.782 32 Q HA 0.259 4.596 4.340 -0.004 0.000 0.308 32 Q C -1.507 174.521 176.000 0.047 0.000 0.883 32 Q CA -1.189 54.662 55.803 0.080 0.000 0.755 32 Q CB 2.037 30.824 28.738 0.081 0.000 1.454 32 Q HN 0.020 nan 8.270 nan 0.000 0.452 33 K N 1.527 121.949 120.400 0.035 0.000 2.248 33 K HA 0.467 4.784 4.320 -0.004 0.000 0.281 33 K C -1.045 175.568 176.600 0.022 0.000 1.054 33 K CA -0.342 55.959 56.287 0.024 0.000 0.903 33 K CB 0.445 32.963 32.500 0.029 0.000 1.077 33 K HN 0.543 nan 8.250 nan 0.000 0.474 34 I N 3.958 124.529 120.570 0.000 0.000 2.354 34 I HA 0.270 4.438 4.170 -0.004 0.000 0.292 34 I C -0.291 175.793 176.117 -0.055 0.000 0.989 34 I CA -0.592 60.698 61.300 -0.017 0.000 1.188 34 I CB 1.673 39.659 38.000 -0.024 0.000 1.342 34 I HN 0.611 nan 8.210 nan 0.000 0.457 35 E N 4.778 124.949 120.200 -0.048 0.000 2.343 35 E HA 0.703 5.051 4.350 -0.004 0.000 0.270 35 E C -1.490 175.026 176.600 -0.141 0.000 0.895 35 E CA -0.841 55.489 56.400 -0.117 0.000 0.767 35 E CB 3.432 33.120 29.700 -0.019 0.000 1.248 35 E HN 0.218 nan 8.360 nan 0.000 0.440 36 V N 2.344 122.082 119.914 -0.293 0.000 2.709 36 V HA 0.455 4.572 4.120 -0.004 0.000 0.308 36 V C -1.492 174.419 176.094 -0.305 0.000 1.062 36 V CA -0.789 61.385 62.300 -0.211 0.000 0.901 36 V CB 1.099 32.782 31.823 -0.233 0.000 1.003 36 V HN 0.580 nan 8.190 nan 0.000 0.425 37 Y N 1.293 121.492 120.300 -0.168 0.000 2.545 37 Y HA 0.644 5.191 4.550 -0.003 0.000 0.348 37 Y C -0.069 175.767 175.900 -0.107 0.000 1.002 37 Y CA -1.057 56.961 58.100 -0.137 0.000 1.039 37 Y CB 1.956 40.296 38.460 -0.201 0.000 1.271 37 Y HN 0.628 nan 8.280 nan 0.000 0.467 38 E N 1.643 121.914 120.200 0.117 0.000 2.109 38 E HA 0.347 4.694 4.350 -0.004 0.000 0.278 38 E C -0.595 176.056 176.600 0.085 0.000 0.954 38 E CA -0.522 55.922 56.400 0.073 0.000 0.779 38 E CB 0.702 30.441 29.700 0.065 0.000 1.093 38 E HN 0.623 nan 8.360 nan 0.000 0.401 39 T N 1.560 116.148 114.554 0.057 0.000 2.881 39 T HA 0.277 4.624 4.350 -0.004 0.000 0.278 39 T C 0.909 175.686 174.700 0.129 0.000 0.982 39 T CA -0.688 61.467 62.100 0.092 0.000 0.989 39 T CB 1.079 69.997 68.868 0.084 0.000 1.058 39 T HN 0.384 nan 8.240 nan 0.000 0.529 40 E N 1.079 121.380 120.200 0.168 0.000 2.107 40 E HA 0.022 4.370 4.350 -0.004 0.000 0.191 40 E C 1.766 178.437 176.600 0.119 0.000 0.982 40 E CA 1.400 57.881 56.400 0.135 0.000 0.809 40 E CB -0.417 29.367 29.700 0.139 0.000 0.756 40 E HN 0.937 nan 8.360 nan 0.000 0.459 41 G N -1.384 107.530 108.800 0.190 0.000 3.651 41 G HA2 0.139 4.097 3.960 -0.004 0.000 0.267 41 G HA3 0.139 4.097 3.960 -0.004 0.000 0.267 41 G C 0.339 175.125 174.900 -0.189 0.000 1.009 41 G CA -0.306 44.800 45.100 0.011 0.000 0.866 41 G HN 0.025 nan 8.290 nan 0.000 0.488 42 F N 0.917 120.911 119.950 0.073 0.000 2.735 42 F HA 0.460 4.985 4.527 -0.004 0.000 0.308 42 F C 1.499 177.283 175.800 -0.027 0.000 1.112 42 F CA -0.071 57.953 58.000 0.039 0.000 1.235 42 F CB 1.012 40.044 39.000 0.053 0.000 1.027 42 F HN 0.327 nan 8.300 nan 0.000 0.528 43 G N 1.159 110.017 108.800 0.096 0.000 2.498 43 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.245 43 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.245 43 G C -0.346 174.569 174.900 0.025 0.000 1.204 43 G CA -0.776 44.354 45.100 0.050 0.000 0.933 43 G HN 0.162 nan 8.290 nan 0.000 0.574 44 K N 0.178 120.583 120.400 0.008 0.000 2.172 44 K HA 0.604 4.921 4.320 -0.004 0.000 0.276 44 K C -0.242 176.311 176.600 -0.078 0.000 1.013 44 K CA -0.555 55.725 56.287 -0.012 0.000 0.913 44 K CB 2.245 34.757 32.500 0.019 0.000 1.055 44 K HN 0.555 nan 8.250 nan 0.000 0.461 45 L N 4.560 125.702 121.223 -0.135 0.000 2.287 45 L HA 0.307 4.645 4.340 -0.004 0.000 0.287 45 L C -1.210 175.559 176.870 -0.169 0.000 1.022 45 L CA -1.162 53.516 54.840 -0.270 0.000 0.814 45 L CB 0.828 42.547 42.059 -0.566 0.000 1.217 45 L HN 0.504 nan 8.230 nan 0.000 0.420 46 L N 5.876 127.012 121.223 -0.145 0.000 2.264 46 L HA 0.748 5.086 4.340 -0.004 0.000 0.289 46 L C -0.353 176.459 176.870 -0.097 0.000 1.044 46 L CA 0.094 54.885 54.840 -0.083 0.000 0.807 46 L CB 1.186 43.219 42.059 -0.042 0.000 1.192 46 L HN 0.692 nan 8.230 nan 0.000 0.425 47 A N 6.245 129.036 122.820 -0.049 0.000 2.401 47 A HA 0.844 5.162 4.320 -0.004 0.000 0.310 47 A C -1.020 176.584 177.584 0.033 0.000 1.075 47 A CA -0.521 51.513 52.037 -0.004 0.000 0.746 47 A CB 1.034 20.067 19.000 0.055 0.000 1.277 47 A HN 0.654 nan 8.150 nan 0.000 0.425 48 I N 1.387 121.978 120.570 0.034 0.000 2.499 48 I HA 0.299 4.466 4.170 -0.004 0.000 0.288 48 I C -0.625 175.518 176.117 0.043 0.000 1.048 48 I CA -0.411 60.908 61.300 0.032 0.000 1.062 48 I CB 1.975 39.983 38.000 0.013 0.000 1.238 48 I HN 0.748 nan 8.210 nan 0.000 0.426 49 D N 4.903 125.333 120.400 0.050 0.000 2.882 49 D HA -0.211 4.426 4.640 -0.004 0.000 0.229 49 D C 1.145 177.482 176.300 0.061 0.000 1.167 49 D CA 1.802 55.830 54.000 0.047 0.000 0.759 49 D CB -0.929 39.887 40.800 0.027 0.000 1.088 49 D HN 1.161 nan 8.370 nan 0.000 0.425 50 G N -1.349 107.516 108.800 0.109 0.000 2.199 50 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.254 50 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.254 50 G C 0.450 175.444 174.900 0.157 0.000 0.982 50 G CA 1.103 46.295 45.100 0.154 0.000 0.632 50 G HN 1.106 nan 8.290 nan 0.000 0.529 51 T N -1.072 113.532 114.554 0.083 0.000 2.875 51 T HA 0.660 5.007 4.350 -0.004 0.000 0.284 51 T C 0.370 175.088 174.700 0.029 0.000 0.995 51 T CA -0.229 61.888 62.100 0.028 0.000 1.060 51 T CB 2.313 71.154 68.868 -0.044 0.000 0.967 51 T HN 0.815 nan 8.240 nan 0.000 0.476 52 V N 4.406 124.338 119.914 0.030 0.000 2.529 52 V HA 0.082 4.200 4.120 -0.004 0.000 0.292 52 V C 1.182 177.220 176.094 -0.093 0.000 1.028 52 V CA -0.037 62.255 62.300 -0.014 0.000 1.074 52 V CB 0.717 32.598 31.823 0.097 0.000 0.958 52 V HN 0.921 nan 8.190 nan 0.000 0.481 53 Q N 3.736 123.501 119.800 -0.059 0.000 2.390 53 Q HA 0.334 4.671 4.340 -0.004 0.000 0.216 53 Q C -0.111 175.881 176.000 -0.012 0.000 0.916 53 Q CA 0.532 56.301 55.803 -0.056 0.000 0.911 53 Q CB 0.694 29.405 28.738 -0.046 0.000 1.035 53 Q HN 0.805 nan 8.270 nan 0.000 0.541 54 L N -3.513 117.679 121.223 -0.053 0.000 2.992 54 L HA 0.493 4.831 4.340 -0.004 0.000 0.252 54 L C -1.160 175.624 176.870 -0.145 0.000 0.983 54 L CA -1.304 53.471 54.840 -0.108 0.000 1.005 54 L CB 1.130 43.164 42.059 -0.042 0.000 1.506 54 L HN -0.211 nan 8.230 nan 0.000 0.414 55 V N -1.964 117.865 119.914 -0.142 0.000 2.487 55 V HA 0.626 4.743 4.120 -0.004 0.000 0.298 55 V C 1.238 177.322 176.094 -0.015 0.000 1.028 55 V CA 0.370 62.591 62.300 -0.131 0.000 0.860 55 V CB 0.913 32.636 31.823 -0.166 0.000 0.991 55 V HN 1.217 nan 8.190 nan 0.000 0.427 56 T N 0.466 115.023 114.554 0.005 0.000 2.822 56 T HA -0.121 4.227 4.350 -0.004 0.000 0.270 56 T C 0.595 175.335 174.700 0.067 0.000 1.064 56 T CA 1.555 63.679 62.100 0.040 0.000 1.131 56 T CB -0.399 68.489 68.868 0.034 0.000 0.858 56 T HN 0.799 nan 8.240 nan 0.000 0.483 57 E N 0.914 121.168 120.200 0.091 0.000 1.998 57 E HA 0.492 4.840 4.350 -0.004 0.000 0.257 57 E C 0.738 177.444 176.600 0.177 0.000 1.038 57 E CA -0.078 56.389 56.400 0.111 0.000 0.869 57 E CB 0.283 30.021 29.700 0.063 0.000 1.135 57 E HN 0.576 nan 8.360 nan 0.000 0.430 58 G N 3.191 112.072 108.800 0.136 0.000 2.318 58 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.172 58 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.172 58 G C 0.835 175.672 174.900 -0.105 0.000 1.002 58 G CA 0.080 45.224 45.100 0.072 0.000 0.697 58 G HN 0.522 nan 8.290 nan 0.000 0.483 59 E N 1.609 121.794 120.200 -0.025 0.000 2.331 59 E HA 0.008 4.355 4.350 -0.004 0.000 0.199 59 E C 1.855 178.444 176.600 -0.017 0.000 1.008 59 E CA 1.432 57.812 56.400 -0.035 0.000 0.843 59 E CB -0.267 29.506 29.700 0.122 0.000 0.761 59 E HN 0.499 nan 8.360 nan 0.000 0.507 60 K N 0.707 121.093 120.400 -0.023 0.000 2.362 60 K HA -0.033 4.285 4.320 -0.004 0.000 0.200 60 K C 1.983 178.428 176.600 -0.259 0.000 1.046 60 K CA 1.103 57.407 56.287 0.027 0.000 0.952 60 K CB -0.104 32.551 32.500 0.258 0.000 0.753 60 K HN 0.322 nan 8.250 nan 0.000 0.466 61 S N -0.261 115.002 115.700 -0.730 0.000 2.507 61 S HA -0.154 4.314 4.470 -0.004 0.000 0.235 61 S C 1.689 176.107 174.600 -0.303 0.000 0.988 61 S CA 0.503 58.295 58.200 -0.681 0.000 0.944 61 S CB -0.205 62.596 63.200 -0.664 0.000 0.762 61 S HN 0.456 nan 8.310 nan 0.000 0.526 62 Y N 1.274 121.316 120.300 -0.431 0.000 2.472 62 Y HA 0.286 4.834 4.550 -0.004 0.000 0.288 62 Y C 2.069 177.764 175.900 -0.341 0.000 1.154 62 Y CA 0.792 58.655 58.100 -0.396 0.000 1.238 62 Y CB -0.398 37.680 38.460 -0.637 0.000 1.287 62 Y HN 0.297 nan 8.280 nan 0.000 0.524 63 H N 0.032 119.020 119.070 -0.136 0.000 2.457 63 H HA -0.071 4.483 4.556 -0.004 0.000 0.294 63 H C 1.877 177.045 175.328 -0.266 0.000 1.064 63 H CA 1.685 57.607 56.048 -0.210 0.000 1.330 63 H CB 0.158 29.909 29.762 -0.018 0.000 1.395 63 H HN 0.459 nan 8.280 nan 0.000 0.541 64 E N 0.227 120.370 120.200 -0.094 0.000 2.028 64 E HA -0.098 4.249 4.350 -0.004 0.000 0.191 64 E C -0.547 175.910 176.600 -0.238 0.000 0.988 64 E CA 0.925 57.337 56.400 0.019 0.000 0.799 64 E CB -0.523 29.264 29.700 0.144 0.000 0.755 64 E HN 0.491 nan 8.360 nan 0.000 0.447 65 P HA -0.124 nan 4.420 nan 0.000 0.220 65 P C 1.716 178.574 177.300 -0.737 0.000 1.152 65 P CA 0.841 63.481 63.100 -0.767 0.000 0.812 65 P CB 0.066 31.177 31.700 -0.981 0.000 0.792 66 L N -0.243 120.532 121.223 -0.746 0.000 2.083 66 L HA -0.095 4.243 4.340 -0.004 0.000 0.209 66 L C 2.134 178.812 176.870 -0.321 0.000 1.083 66 L CA 1.909 56.426 54.840 -0.538 0.000 0.752 66 L CB -1.003 40.741 42.059 -0.524 0.000 0.899 66 L HN -0.220 nan 8.230 nan 0.000 0.433 67 V N -1.284 118.411 119.914 -0.365 0.000 2.490 67 V HA -0.080 4.038 4.120 -0.004 0.000 0.238 67 V C 2.492 178.389 176.094 -0.328 0.000 1.056 67 V CA 1.042 63.128 62.300 -0.356 0.000 1.075 67 V CB -0.765 30.786 31.823 -0.454 0.000 0.746 67 V HN 0.441 nan 8.190 nan 0.000 0.479 68 H N 0.210 119.229 119.070 -0.084 0.000 2.387 68 H HA -0.065 4.489 4.556 -0.004 0.000 0.299 68 H C -0.184 175.092 175.328 -0.086 0.000 1.090 68 H CA 1.799 57.858 56.048 0.017 0.000 1.332 68 H CB -1.763 28.102 29.762 0.171 0.000 1.386 68 H HN 0.394 nan 8.280 nan 0.000 0.516 69 P HA -0.107 nan 4.420 nan 0.000 0.214 69 P C 1.692 179.063 177.300 0.119 0.000 1.163 69 P CA 1.981 64.962 63.100 -0.198 0.000 0.883 69 P CB -0.125 31.317 31.700 -0.429 0.000 0.788 70 A N -0.917 121.985 122.820 0.137 0.000 1.902 70 A HA -0.205 4.112 4.320 -0.004 0.000 0.217 70 A C 2.156 179.775 177.584 0.059 0.000 1.181 70 A CA 1.922 54.041 52.037 0.136 0.000 0.623 70 A CB -1.478 17.518 19.000 -0.007 0.000 0.818 70 A HN 0.048 nan 8.150 nan 0.000 0.443 71 M N -0.599 118.967 119.600 -0.058 0.000 2.159 71 M HA -0.026 4.452 4.480 -0.004 0.000 0.263 71 M C 2.030 178.276 176.300 -0.091 0.000 1.063 71 M CA 1.270 56.443 55.300 -0.211 0.000 1.110 71 M CB -1.169 31.072 32.600 -0.597 0.000 1.374 71 M HN 0.391 nan 8.290 nan 0.000 0.411 72 L N -0.778 120.471 121.223 0.044 0.000 2.395 72 L HA -0.027 4.311 4.340 -0.004 0.000 0.218 72 L C 2.460 179.344 176.870 0.024 0.000 1.130 72 L CA 0.391 55.283 54.840 0.087 0.000 0.826 72 L CB -0.605 41.532 42.059 0.129 0.000 0.941 72 L HN 0.208 nan 8.230 nan 0.000 0.451 73 A N -1.903 120.939 122.820 0.036 0.000 2.072 73 A HA -0.082 4.235 4.320 -0.004 0.000 0.216 73 A C 1.129 178.751 177.584 0.064 0.000 1.156 73 A CA 0.237 52.290 52.037 0.026 0.000 0.701 73 A CB -0.373 18.712 19.000 0.141 0.000 0.816 73 A HN 0.286 nan 8.150 nan 0.000 0.458 74 H N 1.092 120.176 119.070 0.025 0.000 2.722 74 H HA 0.166 4.719 4.556 -0.004 0.000 0.328 74 H C -1.566 173.773 175.328 0.018 0.000 1.067 74 H CA -1.433 54.631 56.048 0.026 0.000 1.447 74 H CB 1.401 31.172 29.762 0.014 0.000 1.469 74 H HN 0.113 nan 8.280 nan 0.000 0.544 75 P HA -0.109 nan 4.420 nan 0.000 0.222 75 P C -0.128 177.271 177.300 0.165 0.000 1.147 75 P CA 1.002 64.114 63.100 0.020 0.000 0.790 75 P CB 0.770 32.426 31.700 -0.074 0.000 0.780 76 N N -0.998 117.959 118.700 0.428 0.000 3.354 76 N HA 0.074 4.812 4.740 -0.004 0.000 0.196 76 N C -2.997 172.601 175.510 0.147 0.000 1.486 76 N CA -0.670 52.530 53.050 0.251 0.000 0.768 76 N CB 1.241 39.824 38.487 0.159 0.000 1.625 76 N HN -0.127 nan 8.380 nan 0.000 0.636 77 P HA 0.180 nan 4.420 nan 0.000 0.237 77 P C 0.347 177.579 177.300 -0.113 0.000 1.788 77 P CA -0.164 62.761 63.100 -0.292 0.000 1.061 77 P CB -0.050 31.484 31.700 -0.277 0.000 1.967 78 R N 0.916 121.378 120.500 -0.064 0.000 2.090 78 R HA 0.022 4.359 4.340 -0.004 0.000 0.228 78 R C 1.226 177.530 176.300 0.007 0.000 1.110 78 R CA 0.784 56.880 56.100 -0.007 0.000 0.973 78 R CB 0.095 30.401 30.300 0.011 0.000 0.869 78 R HN 0.270 nan 8.270 nan 0.000 0.440 79 R N 0.981 121.486 120.500 0.008 0.000 2.393 79 R HA 0.336 4.674 4.340 -0.004 0.000 0.315 79 R C -1.535 174.858 176.300 0.154 0.000 0.952 79 R CA -0.312 55.838 56.100 0.084 0.000 0.842 79 R CB 1.599 31.936 30.300 0.061 0.000 1.163 79 R HN -0.155 nan 8.270 nan 0.000 0.450 80 V N 5.359 125.364 119.914 0.152 0.000 2.680 80 V HA 0.497 4.614 4.120 -0.004 0.000 0.309 80 V C -1.026 175.065 176.094 -0.004 0.000 1.052 80 V CA -0.992 61.352 62.300 0.074 0.000 0.908 80 V CB 1.812 33.618 31.823 -0.028 0.000 1.001 80 V HN 0.629 nan 8.190 nan 0.000 0.431 81 L N 5.493 126.583 121.223 -0.222 0.000 2.356 81 L HA 0.718 5.056 4.340 -0.004 0.000 0.277 81 L C -0.906 175.790 176.870 -0.289 0.000 0.996 81 L CA 0.109 54.666 54.840 -0.472 0.000 0.822 81 L CB 1.333 42.708 42.059 -1.140 0.000 1.256 81 L HN 0.565 nan 8.230 nan 0.000 0.413 82 I N 6.104 126.527 120.570 -0.245 0.000 2.465 82 I HA 0.426 4.594 4.170 -0.004 0.000 0.291 82 I C -0.699 175.311 176.117 -0.178 0.000 1.014 82 I CA -0.524 60.671 61.300 -0.174 0.000 1.093 82 I CB 1.951 39.871 38.000 -0.134 0.000 1.267 82 I HN 0.524 nan 8.210 nan 0.000 0.431 83 I N 5.439 125.935 120.570 -0.123 0.000 2.362 83 I HA 0.587 4.754 4.170 -0.004 0.000 0.289 83 I C 0.782 176.854 176.117 -0.075 0.000 0.994 83 I CA 0.058 61.294 61.300 -0.107 0.000 1.158 83 I CB 1.330 39.303 38.000 -0.045 0.000 1.315 83 I HN 0.908 nan 8.210 nan 0.000 0.451 84 G N 4.231 112.979 108.800 -0.086 0.000 2.488 84 G HA2 0.037 3.994 3.960 -0.004 0.000 0.237 84 G HA3 0.037 3.994 3.960 -0.004 0.000 0.237 84 G C 0.546 175.428 174.900 -0.030 0.000 1.209 84 G CA -0.035 45.035 45.100 -0.050 0.000 0.929 84 G HN 1.585 nan 8.290 nan 0.000 0.578 85 G N -0.855 107.958 108.800 0.021 0.000 2.272 85 G HA2 0.175 4.133 3.960 -0.004 0.000 0.280 85 G HA3 0.175 4.133 3.960 -0.004 0.000 0.280 85 G C 1.953 176.854 174.900 0.001 0.000 1.067 85 G CA 1.156 46.279 45.100 0.038 0.000 0.902 85 G HN 2.381 nan 8.290 nan 0.000 0.500 86 G N 0.711 109.513 108.800 0.003 0.000 2.450 86 G HA2 -0.106 3.852 3.960 -0.004 0.000 0.220 86 G HA3 -0.106 3.852 3.960 -0.004 0.000 0.220 86 G C 1.302 176.201 174.900 -0.002 0.000 1.130 86 G CA 1.606 46.702 45.100 -0.007 0.000 0.760 86 G HN 0.892 nan 8.290 nan 0.000 0.557 87 D N -1.161 119.247 120.400 0.013 0.000 2.264 87 D HA 0.211 4.849 4.640 -0.004 0.000 0.208 87 D C 1.901 178.179 176.300 -0.038 0.000 0.966 87 D CA 1.212 55.216 54.000 0.007 0.000 0.864 87 D CB -0.366 40.460 40.800 0.042 0.000 0.933 87 D HN 0.519 nan 8.370 nan 0.000 0.499 88 G N -0.774 107.986 108.800 -0.067 0.000 2.175 88 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.244 88 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.244 88 G C 1.230 176.008 174.900 -0.204 0.000 0.982 88 G CA 0.364 45.401 45.100 -0.105 0.000 0.641 88 G HN 0.662 nan 8.290 nan 0.000 0.527 89 G N 0.863 109.426 108.800 -0.395 0.000 2.446 89 G HA2 0.164 4.122 3.960 -0.004 0.000 0.217 89 G HA3 0.164 4.122 3.960 -0.004 0.000 0.217 89 G C 2.041 176.581 174.900 -0.599 0.000 1.168 89 G CA 2.882 47.461 45.100 -0.868 0.000 0.771 89 G HN 1.614 nan 8.290 nan 0.000 0.551 90 A N 0.625 123.235 122.820 -0.350 0.000 1.883 90 A HA 0.003 4.321 4.320 -0.004 0.000 0.217 90 A C 2.407 179.926 177.584 -0.108 0.000 1.186 90 A CA 1.498 53.480 52.037 -0.090 0.000 0.624 90 A CB -0.473 18.542 19.000 0.024 0.000 0.822 90 A HN 0.424 nan 8.150 nan 0.000 0.444 91 I N -0.958 119.545 120.570 -0.112 0.000 2.394 91 I HA -0.232 3.935 4.170 -0.004 0.000 0.251 91 I C 2.597 178.669 176.117 -0.076 0.000 1.136 91 I CA 1.496 62.736 61.300 -0.100 0.000 1.425 91 I CB -0.210 37.717 38.000 -0.122 0.000 1.079 91 I HN 0.434 nan 8.210 nan 0.000 0.425 92 R N 0.730 121.180 120.500 -0.083 0.000 2.082 92 R HA -0.220 4.117 4.340 -0.004 0.000 0.234 92 R C 2.112 178.418 176.300 0.009 0.000 1.136 92 R CA 1.896 57.974 56.100 -0.038 0.000 0.935 92 R CB -0.232 30.035 30.300 -0.056 0.000 0.842 92 R HN 0.328 nan 8.270 nan 0.000 0.430 93 E N 0.294 120.494 120.200 0.000 0.000 2.085 93 E HA -0.152 4.195 4.350 -0.004 0.000 0.194 93 E C 2.156 178.827 176.600 0.118 0.000 0.994 93 E CA 1.291 57.731 56.400 0.067 0.000 0.801 93 E CB -0.460 29.183 29.700 -0.094 0.000 0.743 93 E HN 0.237 nan 8.360 nan 0.000 0.453 94 V N 1.665 121.597 119.914 0.030 0.000 2.255 94 V HA -0.247 3.870 4.120 -0.004 0.000 0.247 94 V C 2.485 178.683 176.094 0.172 0.000 1.051 94 V CA 1.550 63.905 62.300 0.091 0.000 1.018 94 V CB -0.610 31.200 31.823 -0.021 0.000 0.641 94 V HN 0.225 nan 8.190 nan 0.000 0.445 95 L N -0.424 120.851 121.223 0.087 0.000 2.642 95 L HA -0.152 4.186 4.340 -0.004 0.000 0.236 95 L C 2.258 179.187 176.870 0.098 0.000 1.169 95 L CA 1.131 56.024 54.840 0.088 0.000 0.851 95 L CB -0.613 41.482 42.059 0.061 0.000 0.968 95 L HN 0.356 nan 8.230 nan 0.000 0.453 96 K N -1.308 119.156 120.400 0.106 0.000 2.365 96 K HA 0.031 4.348 4.320 -0.004 0.000 0.197 96 K C 0.266 176.816 176.600 -0.083 0.000 1.042 96 K CA 0.245 56.535 56.287 0.005 0.000 0.987 96 K CB 0.109 32.597 32.500 -0.020 0.000 0.779 96 K HN 0.364 nan 8.250 nan 0.000 0.484 97 H N 1.582 120.699 119.070 0.079 0.000 2.723 97 H HA 0.008 4.561 4.556 -0.004 0.000 0.294 97 H C 0.748 176.102 175.328 0.045 0.000 1.079 97 H CA 0.125 56.210 56.048 0.063 0.000 1.411 97 H CB 1.133 30.938 29.762 0.072 0.000 1.439 97 H HN 0.329 nan 8.280 nan 0.000 0.474 98 E N 2.010 122.275 120.200 0.108 0.000 2.409 98 E HA -0.145 4.202 4.350 -0.004 0.000 0.198 98 E C 0.491 177.140 176.600 0.081 0.000 1.024 98 E CA 0.881 57.327 56.400 0.077 0.000 0.861 98 E CB 0.145 29.871 29.700 0.045 0.000 0.788 98 E HN 0.517 nan 8.360 nan 0.000 0.521 99 E N 0.960 121.222 120.200 0.104 0.000 2.208 99 E HA 0.006 4.354 4.350 -0.004 0.000 0.193 99 E C 0.203 176.840 176.600 0.063 0.000 0.988 99 E CA 0.283 56.729 56.400 0.077 0.000 0.828 99 E CB 0.214 29.962 29.700 0.080 0.000 0.763 99 E HN 0.036 nan 8.360 nan 0.000 0.478 100 V N 2.533 122.493 119.914 0.077 0.000 2.509 100 V HA -0.112 4.005 4.120 -0.004 0.000 0.297 100 V C 1.102 177.230 176.094 0.058 0.000 1.014 100 V CA 0.894 63.230 62.300 0.059 0.000 1.127 100 V CB 0.608 32.475 31.823 0.074 0.000 0.925 100 V HN 0.239 nan 8.190 nan 0.000 0.480 101 E N 3.497 123.726 120.200 0.048 0.000 2.256 101 E HA 0.128 4.475 4.350 -0.004 0.000 0.198 101 E C 0.405 177.040 176.600 0.059 0.000 0.908 101 E CA 0.255 56.685 56.400 0.050 0.000 0.915 101 E CB 0.715 30.438 29.700 0.038 0.000 0.890 101 E HN 0.925 nan 8.360 nan 0.000 0.484 102 E N 0.210 120.446 120.200 0.059 0.000 2.366 102 E HA 0.529 4.877 4.350 -0.004 0.000 0.278 102 E C -1.298 175.343 176.600 0.069 0.000 0.923 102 E CA -0.748 55.693 56.400 0.068 0.000 0.761 102 E CB 2.378 32.123 29.700 0.075 0.000 1.231 102 E HN -0.181 nan 8.360 nan 0.000 0.443 103 V N 2.964 122.904 119.914 0.044 0.000 2.789 103 V HA 0.481 4.599 4.120 -0.004 0.000 0.311 103 V C -0.534 175.562 176.094 0.003 0.000 1.073 103 V CA -0.703 61.607 62.300 0.016 0.000 0.921 103 V CB 1.841 33.635 31.823 -0.048 0.000 1.009 103 V HN 0.688 nan 8.190 nan 0.000 0.426 104 I N 4.504 125.068 120.570 -0.011 0.000 2.389 104 I HA 0.506 4.673 4.170 -0.004 0.000 0.288 104 I C -0.434 175.568 176.117 -0.191 0.000 0.999 104 I CA -0.316 60.944 61.300 -0.067 0.000 1.129 104 I CB 1.743 39.754 38.000 0.019 0.000 1.288 104 I HN 0.556 nan 8.210 nan 0.000 0.444 105 M N 7.506 126.993 119.600 -0.189 0.000 2.114 105 M HA 0.477 4.955 4.480 -0.004 0.000 0.332 105 M C -1.625 174.530 176.300 -0.242 0.000 1.014 105 M CA -0.587 54.594 55.300 -0.200 0.000 0.956 105 M CB 1.399 33.912 32.600 -0.144 0.000 1.551 105 M HN 0.287 nan 8.290 nan 0.000 0.427 106 V N 4.392 124.131 119.914 -0.290 0.000 2.293 106 V HA 0.393 4.511 4.120 -0.004 0.000 0.275 106 V C -0.621 175.359 176.094 -0.190 0.000 1.021 106 V CA -0.514 61.607 62.300 -0.299 0.000 0.815 106 V CB 1.138 32.684 31.823 -0.462 0.000 1.025 106 V HN 0.806 nan 8.190 nan 0.000 0.448 107 E N 3.642 123.754 120.200 -0.146 0.000 2.199 107 E HA 0.441 4.788 4.350 -0.004 0.000 0.269 107 E C 0.278 176.800 176.600 -0.130 0.000 0.899 107 E CA -0.492 55.836 56.400 -0.121 0.000 0.772 107 E CB 1.895 31.544 29.700 -0.085 0.000 1.155 107 E HN 0.498 nan 8.360 nan 0.000 0.408 108 I N 2.203 122.659 120.570 -0.191 0.000 2.584 108 I HA 0.087 4.255 4.170 -0.004 0.000 0.255 108 I C 0.006 175.946 176.117 -0.295 0.000 1.145 108 I CA 0.512 61.633 61.300 -0.298 0.000 1.462 108 I CB 0.507 38.203 38.000 -0.507 0.000 1.102 108 I HN 0.467 nan 8.210 nan 0.000 0.433 109 D N 1.531 121.818 120.400 -0.188 0.000 2.443 109 D HA 0.049 4.687 4.640 -0.004 0.000 0.221 109 D C 0.743 177.077 176.300 0.056 0.000 1.097 109 D CA -0.072 53.950 54.000 0.036 0.000 0.865 109 D CB 1.392 42.232 40.800 0.065 0.000 1.034 109 D HN 0.104 nan 8.370 nan 0.000 0.511 110 K N 2.869 123.321 120.400 0.087 0.000 2.283 110 K HA -0.090 4.227 4.320 -0.004 0.000 0.202 110 K C 1.580 178.212 176.600 0.054 0.000 1.048 110 K CA 0.611 56.930 56.287 0.054 0.000 0.948 110 K CB 0.386 32.919 32.500 0.055 0.000 0.742 110 K HN 0.136 nan 8.250 nan 0.000 0.458 111 K N 0.470 120.912 120.400 0.070 0.000 2.009 111 K HA -0.125 4.193 4.320 -0.004 0.000 0.210 111 K C 2.038 178.666 176.600 0.047 0.000 1.049 111 K CA 1.170 57.490 56.287 0.055 0.000 0.929 111 K CB -0.685 31.848 32.500 0.054 0.000 0.714 111 K HN 0.019 nan 8.250 nan 0.000 0.440 112 V N 2.093 122.033 119.914 0.044 0.000 2.370 112 V HA -0.263 3.855 4.120 -0.004 0.000 0.252 112 V C 2.350 178.461 176.094 0.030 0.000 1.068 112 V CA 1.682 64.000 62.300 0.030 0.000 1.061 112 V CB -0.452 31.384 31.823 0.021 0.000 0.656 112 V HN 0.243 nan 8.190 nan 0.000 0.455 113 I N -0.520 120.065 120.570 0.026 0.000 2.286 113 I HA -0.179 3.988 4.170 -0.004 0.000 0.245 113 I C 2.503 178.641 176.117 0.034 0.000 1.104 113 I CA 1.416 62.728 61.300 0.020 0.000 1.397 113 I CB -0.394 37.611 38.000 0.008 0.000 1.072 113 I HN 0.385 nan 8.210 nan 0.000 0.417 114 E N 1.132 121.358 120.200 0.044 0.000 2.047 114 E HA -0.174 4.173 4.350 -0.004 0.000 0.191 114 E C 2.308 178.967 176.600 0.099 0.000 0.987 114 E CA 1.203 57.638 56.400 0.057 0.000 0.799 114 E CB -0.059 29.674 29.700 0.056 0.000 0.752 114 E HN 0.448 nan 8.360 nan 0.000 0.449 115 I N 1.082 121.722 120.570 0.117 0.000 2.226 115 I HA -0.271 3.896 4.170 -0.004 0.000 0.245 115 I C 2.370 178.616 176.117 0.214 0.000 1.100 115 I CA 0.850 62.269 61.300 0.198 0.000 1.374 115 I CB -0.162 37.877 38.000 0.065 0.000 1.057 115 I HN 0.016 nan 8.210 nan 0.000 0.413 116 S N 0.645 116.409 115.700 0.107 0.000 2.368 116 S HA -0.130 4.337 4.470 -0.004 0.000 0.224 116 S C 2.222 176.862 174.600 0.066 0.000 1.029 116 S CA 1.296 59.543 58.200 0.080 0.000 0.988 116 S CB -0.298 62.926 63.200 0.040 0.000 0.838 116 S HN 0.547 nan 8.310 nan 0.000 0.462 117 A N 1.045 123.893 122.820 0.047 0.000 2.015 117 A HA -0.060 4.258 4.320 -0.004 0.000 0.219 117 A C 2.027 179.601 177.584 -0.016 0.000 1.163 117 A CA 1.386 53.432 52.037 0.014 0.000 0.646 117 A CB -0.259 18.747 19.000 0.009 0.000 0.806 117 A HN 0.401 nan 8.150 nan 0.000 0.448 118 K N -2.145 118.244 120.400 -0.019 0.000 2.168 118 K HA 0.037 4.354 4.320 -0.004 0.000 0.201 118 K C 1.096 177.495 176.600 -0.335 0.000 1.049 118 K CA 0.824 56.985 56.287 -0.209 0.000 0.974 118 K CB 0.066 32.368 32.500 -0.330 0.000 0.792 118 K HN 0.540 nan 8.250 nan 0.000 0.463 119 Y N -0.343 119.949 120.300 -0.014 0.000 2.442 119 Y HA 0.147 4.695 4.550 -0.004 0.000 0.250 119 Y C 1.656 177.546 175.900 -0.016 0.000 1.113 119 Y CA -0.257 57.832 58.100 -0.018 0.000 1.273 119 Y CB 0.539 38.983 38.460 -0.026 0.000 1.138 119 Y HN -0.019 nan 8.280 nan 0.000 0.522 120 I N -1.378 119.265 120.570 0.120 0.000 3.132 120 I HA 0.261 4.428 4.170 -0.004 0.000 0.255 120 I C 1.648 177.785 176.117 0.034 0.000 1.118 120 I CA 1.221 62.561 61.300 0.067 0.000 1.463 120 I CB -1.125 36.908 38.000 0.056 0.000 1.356 120 I HN 0.145 nan 8.210 nan 0.000 0.463 121 G N 3.154 111.967 108.800 0.021 0.000 2.338 121 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.296 121 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.296 121 G C 0.863 175.767 174.900 0.006 0.000 1.040 121 G CA 0.753 45.856 45.100 0.005 0.000 1.004 121 G HN 0.648 nan 8.290 nan 0.000 0.509 122 I N -2.601 117.972 120.570 0.005 0.000 3.793 122 I HA 0.177 4.345 4.170 -0.004 0.000 0.315 122 I C 1.539 177.645 176.117 -0.018 0.000 1.275 122 I CA 0.717 62.018 61.300 0.001 0.000 1.214 122 I CB 0.036 38.040 38.000 0.007 0.000 1.018 122 I HN 0.202 nan 8.210 nan 0.000 0.439 123 D N 1.567 121.955 120.400 -0.020 0.000 2.340 123 D HA 0.003 4.641 4.640 -0.004 0.000 0.220 123 D C 1.449 177.746 176.300 -0.004 0.000 1.039 123 D CA 0.577 54.560 54.000 -0.028 0.000 0.866 123 D CB 0.079 40.862 40.800 -0.029 0.000 0.913 123 D HN 0.458 nan 8.370 nan 0.000 0.523 124 G N 0.901 109.703 108.800 0.004 0.000 2.323 124 G HA2 -0.166 3.791 3.960 -0.004 0.000 0.292 124 G HA3 -0.166 3.791 3.960 -0.004 0.000 0.292 124 G C 1.169 176.082 174.900 0.023 0.000 1.040 124 G CA 0.498 45.606 45.100 0.013 0.000 0.942 124 G HN 1.102 nan 8.290 nan 0.000 0.506 125 G N -1.332 107.480 108.800 0.019 0.000 2.234 125 G HA2 -0.373 3.585 3.960 -0.004 0.000 0.260 125 G HA3 -0.373 3.585 3.960 -0.004 0.000 0.260 125 G C 1.400 176.335 174.900 0.058 0.000 0.987 125 G CA 0.860 45.977 45.100 0.027 0.000 0.625 125 G HN 1.169 nan 8.290 nan 0.000 0.532 126 I N 0.553 121.166 120.570 0.072 0.000 2.179 126 I HA -0.127 4.041 4.170 -0.004 0.000 0.242 126 I C 2.877 179.030 176.117 0.059 0.000 1.088 126 I CA 1.491 62.859 61.300 0.113 0.000 1.357 126 I CB -0.400 37.619 38.000 0.032 0.000 1.051 126 I HN 0.265 nan 8.210 nan 0.000 0.409 127 L N 0.179 121.411 121.223 0.016 0.000 2.042 127 L HA -0.219 4.118 4.340 -0.004 0.000 0.210 127 L C 2.744 179.625 176.870 0.019 0.000 1.076 127 L CA 1.299 56.141 54.840 0.004 0.000 0.749 127 L CB -0.690 41.367 42.059 -0.003 0.000 0.893 127 L HN 0.270 nan 8.230 nan 0.000 0.432 128 E N 0.630 120.844 120.200 0.024 0.000 2.031 128 E HA -0.207 4.140 4.350 -0.004 0.000 0.193 128 E C 2.160 178.781 176.600 0.034 0.000 0.994 128 E CA 1.281 57.695 56.400 0.022 0.000 0.800 128 E CB -0.136 29.572 29.700 0.014 0.000 0.752 128 E HN 0.475 nan 8.360 nan 0.000 0.447 129 K N 0.204 120.638 120.400 0.057 0.000 2.032 129 K HA -0.099 4.218 4.320 -0.004 0.000 0.209 129 K C 2.347 178.997 176.600 0.083 0.000 1.048 129 K CA 1.557 57.888 56.287 0.072 0.000 0.927 129 K CB -0.229 32.335 32.500 0.107 0.000 0.712 129 K HN 0.124 nan 8.250 nan 0.000 0.441 130 M N 0.736 120.390 119.600 0.090 0.000 2.117 130 M HA -0.165 4.312 4.480 -0.004 0.000 0.262 130 M C 2.262 178.581 176.300 0.031 0.000 1.065 130 M CA 1.451 56.784 55.300 0.056 0.000 1.114 130 M CB -0.449 32.153 32.600 0.003 0.000 1.361 130 M HN 0.168 nan 8.290 nan 0.000 0.408 131 L N 0.053 121.290 121.223 0.024 0.000 2.129 131 L HA -0.185 4.152 4.340 -0.004 0.000 0.212 131 L C 1.971 178.854 176.870 0.021 0.000 1.087 131 L CA 1.375 56.226 54.840 0.018 0.000 0.757 131 L CB -0.404 41.665 42.059 0.016 0.000 0.896 131 L HN 0.389 nan 8.230 nan 0.000 0.434 132 S N -2.720 112.995 115.700 0.025 0.000 2.562 132 S HA 0.137 4.605 4.470 -0.004 0.000 0.246 132 S C 0.066 174.683 174.600 0.028 0.000 1.056 132 S CA -0.565 57.649 58.200 0.023 0.000 1.042 132 S CB -0.203 63.008 63.200 0.018 0.000 0.822 132 S HN 0.364 nan 8.310 nan 0.000 0.465 133 D N 1.822 122.243 120.400 0.034 0.000 2.755 133 D HA -0.158 4.480 4.640 -0.004 0.000 0.227 133 D C 0.579 176.905 176.300 0.044 0.000 1.211 133 D CA 0.858 54.883 54.000 0.042 0.000 0.663 133 D CB -0.690 40.131 40.800 0.035 0.000 0.983 133 D HN 0.577 nan 8.370 nan 0.000 0.407 134 K N -0.648 119.785 120.400 0.054 0.000 2.450 134 K HA 0.011 4.329 4.320 -0.004 0.000 0.206 134 K C 0.562 177.183 176.600 0.035 0.000 1.148 134 K CA -0.509 55.799 56.287 0.034 0.000 1.014 134 K CB 0.667 33.175 32.500 0.014 0.000 0.966 134 K HN 0.382 nan 8.250 nan 0.000 0.566 135 H N 1.785 120.858 119.070 0.005 0.000 2.886 135 H HA -0.022 4.531 4.556 -0.004 0.000 0.329 135 H C 0.740 176.073 175.328 0.010 0.000 1.044 135 H CA 0.890 56.941 56.048 0.005 0.000 1.456 135 H CB 1.483 31.247 29.762 0.003 0.000 1.464 135 H HN 0.045 nan 8.280 nan 0.000 0.573 136 E N 3.686 123.830 120.200 -0.093 0.000 2.204 136 E HA -0.117 4.231 4.350 -0.004 0.000 0.195 136 E C 1.010 177.711 176.600 0.169 0.000 0.990 136 E CA 1.528 57.945 56.400 0.028 0.000 0.821 136 E CB 0.338 30.001 29.700 -0.061 0.000 0.750 136 E HN 0.643 nan 8.360 nan 0.000 0.477 137 K N -1.866 118.778 120.400 0.406 0.000 2.443 137 K HA 0.259 4.576 4.320 -0.004 0.000 0.200 137 K C 0.736 177.406 176.600 0.117 0.000 1.278 137 K CA 0.442 56.865 56.287 0.226 0.000 0.925 137 K CB 0.877 33.492 32.500 0.193 0.000 1.225 137 K HN -0.006 nan 8.250 nan 0.000 0.514 138 G N 1.861 110.661 108.800 0.001 0.000 2.390 138 G HA2 0.306 4.264 3.960 -0.004 0.000 0.270 138 G HA3 0.306 4.264 3.960 -0.004 0.000 0.270 138 G C -0.936 173.940 174.900 -0.039 0.000 1.211 138 G CA -0.184 44.803 45.100 -0.188 0.000 0.842 138 G HN -0.003 nan 8.290 nan 0.000 0.519 139 K N 1.280 121.661 120.400 -0.032 0.000 2.471 139 K HA 0.359 4.677 4.320 -0.004 0.000 0.252 139 K C -1.224 175.353 176.600 -0.038 0.000 0.938 139 K CA -0.786 55.501 56.287 -0.000 0.000 0.796 139 K CB 2.572 35.093 32.500 0.036 0.000 1.161 139 K HN 0.340 nan 8.250 nan 0.000 0.425 140 L N 4.133 125.337 121.223 -0.032 0.000 2.325 140 L HA 0.584 4.922 4.340 -0.004 0.000 0.279 140 L C -1.168 175.672 176.870 -0.050 0.000 1.054 140 L CA -0.240 54.566 54.840 -0.056 0.000 0.804 140 L CB 0.848 42.883 42.059 -0.040 0.000 1.200 140 L HN 0.607 nan 8.230 nan 0.000 0.436 141 I N 5.541 126.057 120.570 -0.091 0.000 2.534 141 I HA 0.317 4.485 4.170 -0.004 0.000 0.288 141 I C -0.974 175.094 176.117 -0.080 0.000 1.077 141 I CA -0.601 60.654 61.300 -0.076 0.000 1.051 141 I CB 2.106 40.029 38.000 -0.128 0.000 1.234 141 I HN 0.397 nan 8.210 nan 0.000 0.425 142 I N 5.557 126.108 120.570 -0.031 0.000 2.282 142 I HA 0.562 4.730 4.170 -0.004 0.000 0.290 142 I C 0.626 176.736 176.117 -0.012 0.000 1.090 142 I CA 0.195 61.481 61.300 -0.024 0.000 1.231 142 I CB -0.097 37.910 38.000 0.011 0.000 1.434 142 I HN 0.760 nan 8.210 nan 0.000 0.487 143 G N 5.262 114.034 108.800 -0.047 0.000 2.554 143 G HA2 0.175 4.133 3.960 -0.004 0.000 0.306 143 G HA3 0.175 4.133 3.960 -0.004 0.000 0.306 143 G C -1.703 173.160 174.900 -0.063 0.000 1.320 143 G CA -0.489 44.599 45.100 -0.019 0.000 0.800 143 G HN 0.318 nan 8.290 nan 0.000 0.481 144 D N -0.060 120.327 120.400 -0.021 0.000 2.295 144 D HA 0.415 5.053 4.640 -0.004 0.000 0.248 144 D C 1.571 177.877 176.300 0.009 0.000 1.154 144 D CA 0.404 54.377 54.000 -0.044 0.000 0.857 144 D CB 1.411 42.201 40.800 -0.017 0.000 1.117 144 D HN 0.472 nan 8.370 nan 0.000 0.468 145 G N 2.668 111.441 108.800 -0.045 0.000 2.448 145 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.219 145 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.219 145 G C 1.587 176.571 174.900 0.142 0.000 1.127 145 G CA 0.486 45.603 45.100 0.029 0.000 0.766 145 G HN 0.491 nan 8.290 nan 0.000 0.552 146 V N 0.550 120.454 119.914 -0.016 0.000 2.490 146 V HA -0.098 4.020 4.120 -0.004 0.000 0.250 146 V C 2.700 178.901 176.094 0.179 0.000 1.061 146 V CA 1.731 64.060 62.300 0.048 0.000 1.064 146 V CB -0.206 31.558 31.823 -0.099 0.000 0.670 146 V HN 0.196 nan 8.190 nan 0.000 0.461 147 K N -0.719 119.765 120.400 0.140 0.000 2.166 147 K HA 0.081 4.399 4.320 -0.004 0.000 0.201 147 K C 1.944 178.644 176.600 0.168 0.000 1.052 147 K CA 0.822 57.188 56.287 0.132 0.000 0.969 147 K CB -0.670 31.888 32.500 0.097 0.000 0.761 147 K HN 0.457 nan 8.250 nan 0.000 0.459 148 F N 1.928 121.921 119.950 0.072 0.000 2.126 148 F HA -0.210 4.315 4.527 -0.004 0.000 0.299 148 F C 1.953 177.821 175.800 0.113 0.000 1.096 148 F CA 1.012 59.061 58.000 0.081 0.000 1.255 148 F CB -0.179 38.859 39.000 0.064 0.000 0.997 148 F HN -0.091 nan 8.300 nan 0.000 0.479 149 I N 0.969 121.707 120.570 0.281 0.000 2.756 149 I HA -0.210 3.958 4.170 -0.004 0.000 0.262 149 I C 1.973 178.113 176.117 0.039 0.000 1.225 149 I CA 1.336 62.747 61.300 0.184 0.000 1.472 149 I CB -0.673 37.508 38.000 0.302 0.000 1.094 149 I HN 0.272 nan 8.210 nan 0.000 0.454 150 E N -0.044 120.174 120.200 0.029 0.000 2.152 150 E HA -0.155 4.192 4.350 -0.004 0.000 0.192 150 E C 1.292 177.859 176.600 -0.055 0.000 0.983 150 E CA 1.106 57.505 56.400 -0.002 0.000 0.818 150 E CB -0.047 29.665 29.700 0.020 0.000 0.758 150 E HN 0.618 nan 8.360 nan 0.000 0.467 151 E N 0.053 120.181 120.200 -0.120 0.000 2.526 151 E HA 0.156 4.503 4.350 -0.004 0.000 0.208 151 E C -0.066 176.407 176.600 -0.212 0.000 0.997 151 E CA -0.164 56.151 56.400 -0.142 0.000 0.961 151 E CB 0.535 30.161 29.700 -0.124 0.000 1.030 151 E HN 0.097 nan 8.360 nan 0.000 0.483 152 N N 1.029 119.558 118.700 -0.284 0.000 2.292 152 N HA 0.352 5.089 4.740 -0.004 0.000 0.303 152 N C -0.586 174.908 175.510 -0.027 0.000 1.140 152 N CA -0.074 52.819 53.050 -0.263 0.000 0.788 152 N CB 2.172 40.247 38.487 -0.687 0.000 1.361 152 N HN 0.014 nan 8.380 nan 0.000 0.489 153 S N -1.846 113.797 115.700 -0.095 0.000 2.724 153 S HA 0.690 5.158 4.470 -0.004 0.000 0.278 153 S C 0.240 174.511 174.600 -0.548 0.000 1.190 153 S CA -0.051 58.070 58.200 -0.132 0.000 0.860 153 S CB 1.273 64.412 63.200 -0.101 0.000 1.206 153 S HN 0.824 nan 8.310 nan 0.000 0.507 154 G N -0.142 108.411 108.800 -0.411 0.000 2.164 154 G HA2 -0.084 3.874 3.960 -0.004 0.000 0.212 154 G HA3 -0.084 3.874 3.960 -0.004 0.000 0.212 154 G C -0.590 173.981 174.900 -0.549 0.000 1.031 154 G CA -0.114 44.720 45.100 -0.443 0.000 0.730 154 G HN 0.815 nan 8.290 nan 0.000 0.501 155 F N 0.754 120.716 119.950 0.019 0.000 2.444 155 F HA 0.464 4.989 4.527 -0.004 0.000 0.342 155 F C 1.123 176.926 175.800 0.005 0.000 1.121 155 F CA -1.284 56.728 58.000 0.019 0.000 0.997 155 F CB 1.309 40.341 39.000 0.053 0.000 1.130 155 F HN -0.032 nan 8.300 nan 0.000 0.454 156 D N 1.472 121.938 120.400 0.110 0.000 2.149 156 D HA -0.005 4.633 4.640 -0.004 0.000 0.201 156 D C 0.208 176.479 176.300 -0.048 0.000 0.972 156 D CA 1.433 55.406 54.000 -0.045 0.000 0.835 156 D CB 0.506 41.082 40.800 -0.374 0.000 0.966 156 D HN 0.112 nan 8.370 nan 0.000 0.476 157 V N 1.251 121.159 119.914 -0.009 0.000 2.760 157 V HA 0.386 4.504 4.120 -0.004 0.000 0.309 157 V C -0.408 175.693 176.094 0.011 0.000 1.077 157 V CA -0.696 61.601 62.300 -0.005 0.000 0.910 157 V CB 2.922 34.681 31.823 -0.107 0.000 1.008 157 V HN -0.093 nan 8.190 nan 0.000 0.424 158 I N 5.178 125.750 120.570 0.002 0.000 2.439 158 I HA 0.503 4.671 4.170 -0.004 0.000 0.285 158 I C -0.942 175.040 176.117 -0.225 0.000 1.021 158 I CA -0.301 60.956 61.300 -0.072 0.000 1.091 158 I CB 1.915 39.976 38.000 0.102 0.000 1.242 158 I HN 0.436 nan 8.210 nan 0.000 0.439 159 I N 7.045 127.486 120.570 -0.214 0.000 2.354 159 I HA 0.294 4.462 4.170 -0.004 0.000 0.286 159 I C -0.434 175.571 176.117 -0.187 0.000 1.007 159 I CA -0.722 60.444 61.300 -0.223 0.000 1.167 159 I CB 1.716 39.628 38.000 -0.147 0.000 1.320 159 I HN 0.184 nan 8.210 nan 0.000 0.458 160 V N 5.362 125.136 119.914 -0.232 0.000 2.318 160 V HA 0.190 4.307 4.120 -0.004 0.000 0.271 160 V C -0.223 175.882 176.094 0.018 0.000 1.030 160 V CA -0.250 61.991 62.300 -0.098 0.000 0.844 160 V CB 1.294 33.069 31.823 -0.080 0.000 1.015 160 V HN 0.636 nan 8.190 nan 0.000 0.460 161 D N 3.608 124.046 120.400 0.063 0.000 2.683 161 D HA 0.272 4.910 4.640 -0.004 0.000 0.309 161 D C 0.581 176.971 176.300 0.150 0.000 1.238 161 D CA -0.060 54.047 54.000 0.179 0.000 0.936 161 D CB 0.650 41.575 40.800 0.208 0.000 1.001 161 D HN 0.592 nan 8.370 nan 0.000 0.505 162 S N -0.078 115.712 115.700 0.149 0.000 2.690 162 S HA 0.658 5.125 4.470 -0.004 0.000 0.285 162 S C 0.712 175.402 174.600 0.148 0.000 1.135 162 S CA -0.461 57.808 58.200 0.115 0.000 1.020 162 S CB 0.747 64.005 63.200 0.096 0.000 1.159 162 S HN 0.280 nan 8.310 nan 0.000 0.534 163 T N -1.099 113.518 114.554 0.105 0.000 2.810 163 T HA 0.374 4.721 4.350 -0.004 0.000 0.277 163 T C -0.373 174.397 174.700 0.116 0.000 0.973 163 T CA -0.751 61.394 62.100 0.075 0.000 0.949 163 T CB -0.298 68.587 68.868 0.028 0.000 1.075 163 T HN 0.582 nan 8.240 nan 0.000 0.537 164 D N 2.419 122.856 120.400 0.061 0.000 2.449 164 D HA 0.136 4.773 4.640 -0.004 0.000 0.236 164 D C -1.945 174.294 176.300 -0.102 0.000 1.149 164 D CA -1.095 52.896 54.000 -0.014 0.000 0.878 164 D CB 0.361 41.122 40.800 -0.066 0.000 1.198 164 D HN 0.391 nan 8.370 nan 0.000 0.446 165 P HA 0.041 nan 4.420 nan 0.000 0.235 165 P C -0.622 176.562 177.300 -0.194 0.000 1.765 165 P CA 0.030 62.952 63.100 -0.296 0.000 1.034 165 P CB -0.060 31.189 31.700 -0.751 0.000 1.984 166 V N 1.421 121.267 119.914 -0.115 0.000 2.465 166 V HA 0.638 4.755 4.120 -0.004 0.000 0.263 166 V C 0.757 176.822 176.094 -0.048 0.000 0.981 166 V CA 0.278 62.518 62.300 -0.100 0.000 0.838 166 V CB 0.818 32.565 31.823 -0.127 0.000 1.068 166 V HN 0.678 nan 8.190 nan 0.000 0.458 167 G N 5.866 114.647 108.800 -0.031 0.000 2.204 167 G HA2 -0.027 3.931 3.960 -0.004 0.000 0.153 167 G HA3 -0.027 3.931 3.960 -0.004 0.000 0.153 167 G C -2.174 172.725 174.900 -0.002 0.000 1.295 167 G CA 0.239 45.333 45.100 -0.010 0.000 1.257 167 G HN 0.348 nan 8.290 nan 0.000 0.495 168 P HA 0.117 nan 4.420 nan 0.000 0.219 168 P C 1.952 179.237 177.300 -0.026 0.000 1.150 168 P CA 2.584 65.682 63.100 -0.003 0.000 0.814 168 P CB -0.332 31.375 31.700 0.011 0.000 0.787 169 A N 0.661 123.472 122.820 -0.015 0.000 2.070 169 A HA -0.200 4.117 4.320 -0.004 0.000 0.220 169 A C 2.317 179.936 177.584 0.059 0.000 1.159 169 A CA 1.542 53.579 52.037 0.001 0.000 0.656 169 A CB -1.279 17.736 19.000 0.025 0.000 0.800 169 A HN 0.304 nan 8.150 nan 0.000 0.453 170 E N -0.664 119.559 120.200 0.038 0.000 2.160 170 E HA -0.213 4.135 4.350 -0.004 0.000 0.195 170 E C 1.608 178.271 176.600 0.104 0.000 0.991 170 E CA 1.304 57.748 56.400 0.073 0.000 0.810 170 E CB -0.160 29.546 29.700 0.009 0.000 0.742 170 E HN 0.453 nan 8.360 nan 0.000 0.466 171 M N 0.335 119.933 119.600 -0.004 0.000 2.460 171 M HA -0.077 4.401 4.480 -0.004 0.000 0.263 171 M C 1.981 178.133 176.300 -0.247 0.000 1.071 171 M CA 0.925 56.183 55.300 -0.071 0.000 1.096 171 M CB -0.505 32.041 32.600 -0.089 0.000 1.408 171 M HN 0.255 nan 8.290 nan 0.000 0.463 172 L N -1.668 119.348 121.223 -0.345 0.000 2.551 172 L HA -0.097 4.240 4.340 -0.004 0.000 0.228 172 L C 0.762 177.249 176.870 -0.639 0.000 1.153 172 L CA 0.438 54.779 54.840 -0.832 0.000 0.851 172 L CB -0.324 41.373 42.059 -0.603 0.000 0.959 172 L HN 0.131 nan 8.230 nan 0.000 0.451 173 F N -1.265 118.585 119.950 -0.167 0.000 2.668 173 F HA 0.135 4.660 4.527 -0.004 0.000 0.301 173 F C 1.323 177.105 175.800 -0.029 0.000 1.106 173 F CA -0.616 57.365 58.000 -0.032 0.000 1.289 173 F CB 0.116 39.190 39.000 0.124 0.000 1.006 173 F HN -0.079 nan 8.300 nan 0.000 0.535 174 S N -0.669 115.014 115.700 -0.028 0.000 2.646 174 S HA 0.212 4.680 4.470 -0.004 0.000 0.276 174 S C 1.263 175.916 174.600 0.088 0.000 1.222 174 S CA -0.446 57.800 58.200 0.078 0.000 1.014 174 S CB 1.467 64.706 63.200 0.065 0.000 0.991 174 S HN 0.498 nan 8.310 nan 0.000 0.533 175 E N 0.850 121.164 120.200 0.191 0.000 2.077 175 E HA -0.266 4.081 4.350 -0.004 0.000 0.193 175 E C 1.666 178.332 176.600 0.109 0.000 0.989 175 E CA 1.229 57.761 56.400 0.219 0.000 0.800 175 E CB -0.436 29.347 29.700 0.138 0.000 0.746 175 E HN 0.870 nan 8.360 nan 0.000 0.452 176 E N 0.323 120.569 120.200 0.076 0.000 2.086 176 E HA -0.264 4.083 4.350 -0.004 0.000 0.200 176 E C 1.914 178.543 176.600 0.047 0.000 1.012 176 E CA 1.574 58.005 56.400 0.053 0.000 0.812 176 E CB -0.310 29.427 29.700 0.062 0.000 0.743 176 E HN 0.421 nan 8.360 nan 0.000 0.453 177 F N 0.373 120.265 119.950 -0.096 0.000 2.146 177 F HA -0.193 4.332 4.527 -0.004 0.000 0.298 177 F C 1.832 177.549 175.800 -0.139 0.000 1.096 177 F CA 1.406 59.320 58.000 -0.144 0.000 1.275 177 F CB -0.565 38.288 39.000 -0.245 0.000 1.008 177 F HN 0.060 nan 8.300 nan 0.000 0.480 178 Y N 1.088 121.269 120.300 -0.198 0.000 2.165 178 Y HA -0.201 4.347 4.550 -0.004 0.000 0.286 178 Y C 2.440 178.095 175.900 -0.408 0.000 1.155 178 Y CA 1.691 59.595 58.100 -0.325 0.000 1.164 178 Y CB -1.019 37.401 38.460 -0.068 0.000 0.978 178 Y HN 0.052 nan 8.280 nan 0.000 0.513 179 K N -0.154 120.174 120.400 -0.122 0.000 2.032 179 K HA -0.201 4.116 4.320 -0.004 0.000 0.209 179 K C 1.749 178.263 176.600 -0.142 0.000 1.048 179 K CA 1.633 57.830 56.287 -0.150 0.000 0.927 179 K CB -0.258 32.194 32.500 -0.079 0.000 0.712 179 K HN 0.282 nan 8.250 nan 0.000 0.441 180 N N 0.679 119.281 118.700 -0.164 0.000 2.244 180 N HA -0.104 4.634 4.740 -0.004 0.000 0.183 180 N C 1.669 177.066 175.510 -0.189 0.000 1.016 180 N CA 1.202 54.166 53.050 -0.142 0.000 0.866 180 N CB -0.272 38.160 38.487 -0.093 0.000 0.980 180 N HN 0.200 nan 8.380 nan 0.000 0.430 181 A N 0.405 123.007 122.820 -0.364 0.000 1.902 181 A HA -0.181 4.136 4.320 -0.004 0.000 0.217 181 A C 2.149 179.688 177.584 -0.075 0.000 1.181 181 A CA 1.020 52.906 52.037 -0.251 0.000 0.623 181 A CB -0.984 17.758 19.000 -0.430 0.000 0.818 181 A HN 0.356 nan 8.150 nan 0.000 0.443 182 Y N 0.967 121.037 120.300 -0.383 0.000 2.097 182 Y HA -0.252 4.296 4.550 -0.004 0.000 0.282 182 Y C 2.488 178.278 175.900 -0.184 0.000 1.152 182 Y CA 2.197 60.028 58.100 -0.449 0.000 1.136 182 Y CB -0.374 37.600 38.460 -0.811 0.000 0.975 182 Y HN 0.281 nan 8.280 nan 0.000 0.498 183 R N -0.091 120.273 120.500 -0.227 0.000 2.096 183 R HA -0.125 4.213 4.340 -0.004 0.000 0.235 183 R C 2.377 178.579 176.300 -0.164 0.000 1.127 183 R CA 1.131 57.096 56.100 -0.224 0.000 0.968 183 R CB -0.697 29.545 30.300 -0.095 0.000 0.861 183 R HN 0.425 nan 8.270 nan 0.000 0.440 184 A N 1.229 124.009 122.820 -0.067 0.000 2.168 184 A HA 0.028 4.346 4.320 -0.004 0.000 0.215 184 A C 1.067 178.709 177.584 0.098 0.000 1.152 184 A CA 0.431 52.502 52.037 0.057 0.000 0.716 184 A CB -0.181 18.936 19.000 0.195 0.000 0.794 184 A HN 0.101 nan 8.150 nan 0.000 0.465 185 L N 1.063 122.293 121.223 0.013 0.000 2.371 185 L HA 0.157 4.495 4.340 -0.004 0.000 0.272 185 L C 0.172 177.029 176.870 -0.023 0.000 1.124 185 L CA -0.779 54.093 54.840 0.053 0.000 0.816 185 L CB 0.435 42.534 42.059 0.066 0.000 1.129 185 L HN 0.259 nan 8.230 nan 0.000 0.448 186 N N 1.052 119.775 118.700 0.038 0.000 2.327 186 N HA 0.083 4.821 4.740 -0.004 0.000 0.257 186 N C -0.748 174.781 175.510 0.032 0.000 1.281 186 N CA -0.201 52.858 53.050 0.016 0.000 0.942 186 N CB 0.529 39.045 38.487 0.048 0.000 1.199 186 N HN 0.455 nan 8.380 nan 0.000 0.532 187 D N 0.480 120.895 120.400 0.026 0.000 2.471 187 D HA 0.349 4.987 4.640 -0.004 0.000 0.245 187 D C -2.286 174.039 176.300 0.041 0.000 1.116 187 D CA -1.352 52.666 54.000 0.029 0.000 0.853 187 D CB 0.806 41.606 40.800 0.001 0.000 1.123 187 D HN 0.279 nan 8.370 nan 0.000 0.540 188 P HA 0.610 nan 4.420 nan 0.000 0.276 188 P C -0.277 177.134 177.300 0.185 0.000 1.252 188 P CA -0.513 62.614 63.100 0.045 0.000 0.802 188 P CB 1.616 33.267 31.700 -0.081 0.000 1.035 189 G N -0.158 108.765 108.800 0.204 0.000 2.698 189 G HA2 0.585 4.542 3.960 -0.004 0.000 0.293 189 G HA3 0.585 4.542 3.960 -0.004 0.000 0.293 189 G C -2.066 173.012 174.900 0.296 0.000 1.437 189 G CA -0.614 44.669 45.100 0.305 0.000 0.852 189 G HN 0.652 nan 8.290 nan 0.000 0.499 190 I N 0.303 121.051 120.570 0.297 0.000 2.619 190 I HA 0.698 4.865 4.170 -0.004 0.000 0.292 190 I C -1.908 174.332 176.117 0.206 0.000 1.100 190 I CA -1.266 60.171 61.300 0.229 0.000 1.043 190 I CB 2.246 40.351 38.000 0.174 0.000 1.239 190 I HN 0.604 nan 8.210 nan 0.000 0.420 191 Y N 7.295 127.611 120.300 0.027 0.000 2.393 191 Y HA 0.762 5.309 4.550 -0.004 0.000 0.341 191 Y C -1.666 174.183 175.900 -0.086 0.000 0.988 191 Y CA -0.607 57.492 58.100 -0.001 0.000 1.078 191 Y CB 1.732 40.215 38.460 0.038 0.000 1.203 191 Y HN 0.379 nan 8.280 nan 0.000 0.453 192 V N 5.488 125.102 119.914 -0.500 0.000 2.888 192 V HA 0.747 4.864 4.120 -0.004 0.000 0.309 192 V C -1.392 174.469 176.094 -0.389 0.000 1.114 192 V CA -0.011 62.129 62.300 -0.267 0.000 0.940 192 V CB 2.279 34.045 31.823 -0.095 0.000 1.021 192 V HN 0.986 nan 8.190 nan 0.000 0.426 193 T N 3.784 118.313 114.554 -0.042 0.000 2.894 193 T HA 0.593 4.941 4.350 -0.004 0.000 0.309 193 T C -1.131 173.737 174.700 0.279 0.000 1.208 193 T CA -0.452 61.693 62.100 0.076 0.000 1.016 193 T CB 1.880 70.827 68.868 0.131 0.000 1.192 193 T HN 1.109 nan 8.240 nan 0.000 0.491 194 Q N 2.051 122.051 119.800 0.334 0.000 2.340 194 Q HA 0.688 5.025 4.340 -0.004 0.000 0.249 194 Q C 0.071 176.298 176.000 0.379 0.000 0.957 194 Q CA -0.119 55.846 55.803 0.269 0.000 0.882 194 Q CB 0.956 30.002 28.738 0.513 0.000 1.235 194 Q HN 0.657 nan 8.270 nan 0.000 0.439 195 A N 1.640 124.561 122.820 0.168 0.000 2.610 195 A HA 0.675 4.992 4.320 -0.004 0.000 0.291 195 A C 0.592 178.144 177.584 -0.053 0.000 1.116 195 A CA 0.050 52.235 52.037 0.247 0.000 0.963 195 A CB -0.553 18.672 19.000 0.375 0.000 1.220 195 A HN 1.528 nan 8.150 nan 0.000 0.530 196 G N -0.297 108.292 108.800 -0.352 0.000 2.746 196 G HA2 0.144 4.102 3.960 -0.004 0.000 0.685 196 G HA3 0.144 4.102 3.960 -0.004 0.000 0.685 196 G C 0.105 173.888 174.900 -1.861 0.000 1.350 196 G CA -0.162 44.414 45.100 -0.872 0.000 0.837 196 G HN 1.570 nan 8.290 nan 0.000 0.564 197 S N -0.689 113.827 115.700 -1.974 0.000 2.575 197 S HA 0.207 4.674 4.470 -0.004 0.000 0.295 197 S C 1.864 176.016 174.600 -0.747 0.000 1.267 197 S CA 0.387 57.804 58.200 -1.304 0.000 1.074 197 S CB 0.970 63.510 63.200 -1.099 0.000 0.829 197 S HN 1.647 nan 8.310 nan 0.000 0.497 198 V N 6.031 125.542 119.914 -0.671 0.000 2.343 198 V HA -0.140 3.978 4.120 -0.004 0.000 0.247 198 V C 1.588 177.403 176.094 -0.464 0.000 1.051 198 V CA 1.881 63.781 62.300 -0.668 0.000 1.036 198 V CB -0.936 30.430 31.823 -0.761 0.000 0.654 198 V HN 0.976 nan 8.190 nan 0.000 0.451 199 Y N -0.998 119.122 120.300 -0.300 0.000 2.448 199 Y HA 0.199 4.748 4.550 -0.002 0.000 0.289 199 Y C 1.943 177.759 175.900 -0.140 0.000 1.114 199 Y CA 0.560 58.548 58.100 -0.187 0.000 1.235 199 Y CB -0.025 38.313 38.460 -0.203 0.000 1.045 199 Y HN 0.144 nan 8.280 nan 0.000 0.554 200 L N -2.680 118.511 121.223 -0.054 0.000 2.642 200 L HA 0.143 4.481 4.340 -0.004 0.000 0.233 200 L C 0.180 177.221 176.870 0.285 0.000 1.077 200 L CA 0.217 55.078 54.840 0.035 0.000 0.879 200 L CB 0.192 42.212 42.059 -0.065 0.000 1.151 200 L HN -0.038 nan 8.230 nan 0.000 0.495 201 F N 0.236 120.130 119.950 -0.094 0.000 2.923 201 F HA 0.235 4.759 4.527 -0.004 0.000 0.314 201 F C 1.787 177.525 175.800 -0.104 0.000 1.196 201 F CA -0.690 57.244 58.000 -0.110 0.000 1.320 201 F CB -0.927 37.941 39.000 -0.220 0.000 0.953 201 F HN -0.117 nan 8.300 nan 0.000 0.505 202 T N -1.026 113.593 114.554 0.109 0.000 2.759 202 T HA -0.194 4.153 4.350 -0.004 0.000 0.269 202 T C 1.604 176.388 174.700 0.140 0.000 1.042 202 T CA 1.804 63.951 62.100 0.079 0.000 1.140 202 T CB 0.039 68.947 68.868 0.066 0.000 0.864 202 T HN 0.203 nan 8.240 nan 0.000 0.455 203 D N 0.803 121.264 120.400 0.101 0.000 2.144 203 D HA -0.099 4.539 4.640 -0.004 0.000 0.200 203 D C 2.157 178.486 176.300 0.049 0.000 0.978 203 D CA 0.927 54.968 54.000 0.067 0.000 0.833 203 D CB -0.273 40.551 40.800 0.040 0.000 0.961 203 D HN 0.591 nan 8.370 nan 0.000 0.470 204 E N -0.053 120.161 120.200 0.023 0.000 2.085 204 E HA -0.208 4.139 4.350 -0.004 0.000 0.194 204 E C 2.054 178.698 176.600 0.073 0.000 0.994 204 E CA 0.687 57.065 56.400 -0.037 0.000 0.801 204 E CB -0.212 29.397 29.700 -0.153 0.000 0.743 204 E HN 0.187 nan 8.360 nan 0.000 0.453 205 F N 1.351 121.279 119.950 -0.037 0.000 2.051 205 F HA -0.137 4.388 4.527 -0.004 0.000 0.296 205 F C 1.980 177.808 175.800 0.048 0.000 1.122 205 F CA 1.516 59.510 58.000 -0.010 0.000 1.201 205 F CB -0.397 38.541 39.000 -0.103 0.000 0.978 205 F HN -0.007 nan 8.300 nan 0.000 0.472 206 L N -0.412 120.787 121.223 -0.040 0.000 2.017 206 L HA -0.247 4.091 4.340 -0.004 0.000 0.208 206 L C 2.378 179.227 176.870 -0.035 0.000 1.073 206 L CA 1.891 56.656 54.840 -0.124 0.000 0.745 206 L CB -1.323 40.737 42.059 0.000 0.000 0.894 206 L HN 0.172 nan 8.230 nan 0.000 0.432 207 T N -0.095 114.470 114.554 0.017 0.000 2.684 207 T HA -0.195 4.152 4.350 -0.004 0.000 0.267 207 T C 1.985 176.732 174.700 0.078 0.000 1.036 207 T CA 1.466 63.596 62.100 0.050 0.000 1.148 207 T CB -0.247 68.656 68.868 0.058 0.000 0.863 207 T HN 0.462 nan 8.240 nan 0.000 0.436 208 A N 0.293 123.179 122.820 0.109 0.000 1.930 208 A HA -0.043 4.275 4.320 -0.004 0.000 0.217 208 A C 2.062 179.620 177.584 -0.043 0.000 1.175 208 A CA 1.385 53.528 52.037 0.177 0.000 0.627 208 A CB -0.981 18.251 19.000 0.388 0.000 0.815 208 A HN 0.586 nan 8.150 nan 0.000 0.443 209 Y N 0.775 120.929 120.300 -0.243 0.000 2.097 209 Y HA -0.282 4.265 4.550 -0.003 0.000 0.282 209 Y C 2.507 178.289 175.900 -0.197 0.000 1.152 209 Y CA 2.359 60.279 58.100 -0.301 0.000 1.136 209 Y CB -0.359 37.815 38.460 -0.476 0.000 0.975 209 Y HN 0.265 nan 8.280 nan 0.000 0.498 210 R N 0.240 120.695 120.500 -0.076 0.000 2.091 210 R HA -0.157 4.180 4.340 -0.004 0.000 0.238 210 R C 2.330 178.535 176.300 -0.158 0.000 1.136 210 R CA 1.939 57.973 56.100 -0.110 0.000 0.959 210 R CB -0.261 30.049 30.300 0.016 0.000 0.856 210 R HN 0.331 nan 8.270 nan 0.000 0.437 211 K N 0.090 120.427 120.400 -0.105 0.000 2.057 211 K HA -0.079 4.239 4.320 -0.004 0.000 0.206 211 K C 2.104 178.577 176.600 -0.212 0.000 1.050 211 K CA 1.449 57.696 56.287 -0.065 0.000 0.935 211 K CB -0.028 32.545 32.500 0.121 0.000 0.715 211 K HN 0.166 nan 8.250 nan 0.000 0.439 212 M N -0.084 119.256 119.600 -0.434 0.000 2.200 212 M HA -0.106 4.371 4.480 -0.004 0.000 0.265 212 M C 2.309 178.469 176.300 -0.234 0.000 1.066 212 M CA 1.227 56.258 55.300 -0.448 0.000 1.127 212 M CB -0.134 32.057 32.600 -0.682 0.000 1.379 212 M HN 0.068 nan 8.290 nan 0.000 0.420 213 R N 0.825 121.086 120.500 -0.398 0.000 2.096 213 R HA -0.146 4.191 4.340 -0.004 0.000 0.235 213 R C 2.002 178.171 176.300 -0.218 0.000 1.127 213 R CA 1.499 57.378 56.100 -0.368 0.000 0.968 213 R CB -0.009 29.983 30.300 -0.513 0.000 0.861 213 R HN 0.268 nan 8.270 nan 0.000 0.440 214 K N -0.467 119.820 120.400 -0.188 0.000 2.147 214 K HA -0.083 4.234 4.320 -0.004 0.000 0.205 214 K C 1.832 178.316 176.600 -0.193 0.000 1.049 214 K CA 1.320 57.517 56.287 -0.150 0.000 0.936 214 K CB 0.243 32.678 32.500 -0.107 0.000 0.722 214 K HN 0.073 nan 8.250 nan 0.000 0.446 215 V N 0.316 120.097 119.914 -0.221 0.000 2.492 215 V HA -0.014 4.103 4.120 -0.004 0.000 0.241 215 V C 0.904 176.560 176.094 -0.729 0.000 1.041 215 V CA 0.790 62.834 62.300 -0.427 0.000 1.057 215 V CB -0.184 31.370 31.823 -0.449 0.000 0.711 215 V HN 0.002 nan 8.190 nan 0.000 0.468 216 F N 0.900 120.563 119.950 -0.478 0.000 2.368 216 F HA 0.289 4.814 4.527 -0.004 0.000 0.315 216 F C 1.540 177.157 175.800 -0.306 0.000 1.145 216 F CA -0.618 57.116 58.000 -0.442 0.000 1.095 216 F CB 0.033 38.928 39.000 -0.176 0.000 1.286 216 F HN -0.041 nan 8.300 nan 0.000 0.530 217 D N 0.102 120.543 120.400 0.068 0.000 2.144 217 D HA -0.036 4.601 4.640 -0.004 0.000 0.200 217 D C 0.030 176.352 176.300 0.036 0.000 0.978 217 D CA 1.546 55.579 54.000 0.054 0.000 0.833 217 D CB 0.069 40.959 40.800 0.150 0.000 0.961 217 D HN 0.386 nan 8.370 nan 0.000 0.470 218 K N -0.431 120.012 120.400 0.072 0.000 2.542 218 K HA 0.471 4.789 4.320 -0.004 0.000 0.259 218 K C -1.262 175.282 176.600 -0.094 0.000 0.932 218 K CA -0.728 55.529 56.287 -0.051 0.000 0.820 218 K CB 3.580 36.086 32.500 0.010 0.000 1.345 218 K HN -0.173 nan 8.250 nan 0.000 0.432 219 V N -0.988 118.744 119.914 -0.303 0.000 2.735 219 V HA 0.700 4.817 4.120 -0.004 0.000 0.310 219 V C -1.483 174.454 176.094 -0.261 0.000 1.061 219 V CA -0.735 61.424 62.300 -0.235 0.000 0.913 219 V CB 1.042 32.646 31.823 -0.365 0.000 1.005 219 V HN 0.687 nan 8.190 nan 0.000 0.428 220 Y N 2.697 123.065 120.300 0.113 0.000 2.581 220 Y HA 0.826 5.373 4.550 -0.004 0.000 0.345 220 Y C -0.514 175.617 175.900 0.385 0.000 1.036 220 Y CA -1.067 57.176 58.100 0.238 0.000 1.042 220 Y CB 2.117 40.773 38.460 0.327 0.000 1.289 220 Y HN 0.898 nan 8.280 nan 0.000 0.471 221 Y N 0.216 120.943 120.300 0.712 0.000 2.499 221 Y HA 0.849 5.396 4.550 -0.004 0.000 0.347 221 Y C -1.360 174.993 175.900 0.755 0.000 0.987 221 Y CA -2.156 56.332 58.100 0.647 0.000 1.044 221 Y CB 1.355 40.192 38.460 0.628 0.000 1.245 221 Y HN 0.590 nan 8.280 nan 0.000 0.461 222 Y N -0.409 120.270 120.300 0.631 0.000 2.725 222 Y HA 0.850 5.398 4.550 -0.004 0.000 0.333 222 Y C -1.188 174.943 175.900 0.385 0.000 1.242 222 Y CA -1.047 57.276 58.100 0.371 0.000 1.059 222 Y CB 1.121 39.563 38.460 -0.029 0.000 1.306 222 Y HN 0.883 nan 8.280 nan 0.000 0.454 223 S N 0.710 116.673 115.700 0.438 0.000 2.618 223 S HA 0.859 5.327 4.470 -0.004 0.000 0.277 223 S C -1.880 173.011 174.600 0.485 0.000 1.138 223 S CA -0.656 57.767 58.200 0.371 0.000 0.844 223 S CB 2.699 65.956 63.200 0.094 0.000 1.127 223 S HN 1.018 nan 8.310 nan 0.000 0.474 224 F N 1.232 121.399 119.950 0.362 0.000 2.628 224 F HA 0.583 5.108 4.527 -0.003 0.000 0.309 224 F C -2.752 173.201 175.800 0.256 0.000 1.108 224 F CA -1.716 56.457 58.000 0.287 0.000 0.971 224 F CB 2.479 41.647 39.000 0.280 0.000 1.279 224 F HN 0.465 nan 8.300 nan 0.000 0.441 225 P HA 0.127 nan 4.420 nan 0.000 0.268 225 P C -0.817 176.631 177.300 0.247 0.000 1.485 225 P CA 0.184 63.301 63.100 0.029 0.000 1.102 225 P CB 0.770 32.391 31.700 -0.131 0.000 1.501 226 V N 6.277 126.352 119.914 0.268 0.000 2.432 226 V HA 0.134 4.252 4.120 -0.004 0.000 0.271 226 V C 1.181 177.237 176.094 -0.064 0.000 1.046 226 V CA -0.566 61.778 62.300 0.074 0.000 0.945 226 V CB 0.685 32.427 31.823 -0.136 0.000 0.992 226 V HN 0.391 nan 8.190 nan 0.000 0.471 227 I N 5.426 125.943 120.570 -0.088 0.000 2.581 227 I HA 0.354 4.522 4.170 -0.004 0.000 0.285 227 I C 1.392 177.464 176.117 -0.075 0.000 1.129 227 I CA 1.291 62.582 61.300 -0.015 0.000 1.397 227 I CB 0.071 38.119 38.000 0.080 0.000 1.399 227 I HN 0.935 nan 8.210 nan 0.000 0.537 228 G N 4.323 113.159 108.800 0.060 0.000 2.278 228 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.210 228 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.210 228 G C -0.004 175.106 174.900 0.350 0.000 1.000 228 G CA -0.624 44.611 45.100 0.224 0.000 0.635 228 G HN 0.392 nan 8.290 nan 0.000 0.495 229 Y N 1.016 121.302 120.300 -0.024 0.000 2.519 229 Y HA 0.795 5.342 4.550 -0.005 0.000 0.324 229 Y C 0.972 176.923 175.900 0.085 0.000 1.214 229 Y CA -1.625 56.459 58.100 -0.027 0.000 1.260 229 Y CB 0.755 38.981 38.460 -0.391 0.000 1.311 229 Y HN 0.464 nan 8.280 nan 0.000 0.505 230 A N 1.104 124.070 122.820 0.243 0.000 2.520 230 A HA 0.339 4.657 4.320 -0.004 0.000 0.245 230 A C 0.382 178.042 177.584 0.127 0.000 1.072 230 A CA 0.087 52.056 52.037 -0.112 0.000 0.761 230 A CB -0.186 18.327 19.000 -0.811 0.000 1.004 230 A HN 0.553 nan 8.150 nan 0.000 0.499 231 S N 2.966 118.701 115.700 0.058 0.000 2.525 231 S HA 0.708 5.176 4.470 -0.004 0.000 0.290 231 S C -2.109 172.491 174.600 -0.001 0.000 1.152 231 S CA -1.299 56.952 58.200 0.085 0.000 1.072 231 S CB 0.779 64.027 63.200 0.079 0.000 1.027 231 S HN 0.729 nan 8.310 nan 0.000 0.500 232 P HA 0.320 nan 4.420 nan 0.000 0.281 232 P C -1.126 176.213 177.300 0.064 0.000 1.281 232 P CA -0.804 62.299 63.100 0.005 0.000 0.811 232 P CB 0.664 32.307 31.700 -0.095 0.000 1.154 233 W N 0.113 121.411 121.300 -0.004 0.000 2.606 233 W HA 0.561 5.219 4.660 -0.004 0.000 0.332 233 W C -0.962 175.472 176.519 -0.141 0.000 1.052 233 W CA -0.546 56.770 57.345 -0.048 0.000 1.223 233 W CB 2.475 32.001 29.460 0.111 0.000 1.383 233 W HN 0.453 nan 8.180 nan 0.000 0.524 234 A N 3.928 126.400 122.820 -0.579 0.000 2.279 234 A HA 0.797 5.115 4.320 -0.004 0.000 0.303 234 A C -1.832 175.450 177.584 -0.503 0.000 1.108 234 A CA -0.219 51.551 52.037 -0.444 0.000 0.830 234 A CB 0.709 19.310 19.000 -0.665 0.000 1.106 234 A HN 0.496 nan 8.150 nan 0.000 0.493 235 F N -0.257 119.619 119.950 -0.124 0.000 2.591 235 F HA 0.557 5.082 4.527 -0.004 0.000 0.309 235 F C -0.377 175.386 175.800 -0.062 0.000 1.098 235 F CA -0.324 57.520 58.000 -0.259 0.000 0.937 235 F CB 2.063 40.408 39.000 -1.090 0.000 1.250 235 F HN 0.361 nan 8.300 nan 0.000 0.447 236 L N 3.232 124.606 121.223 0.252 0.000 2.346 236 L HA 0.823 5.160 4.340 -0.004 0.000 0.274 236 L C -1.098 175.882 176.870 0.182 0.000 1.007 236 L CA -1.054 53.948 54.840 0.271 0.000 0.818 236 L CB 2.170 44.370 42.059 0.235 0.000 1.284 236 L HN 0.317 nan 8.230 nan 0.000 0.424 237 V N 1.306 121.300 119.914 0.133 0.000 2.588 237 V HA 0.709 4.827 4.120 -0.004 0.000 0.304 237 V C 0.145 176.168 176.094 -0.118 0.000 1.042 237 V CA -0.526 61.756 62.300 -0.030 0.000 0.877 237 V CB 1.906 33.528 31.823 -0.336 0.000 0.996 237 V HN 0.847 nan 8.190 nan 0.000 0.425 238 G N 3.025 111.643 108.800 -0.304 0.000 2.478 238 G HA2 0.646 4.604 3.960 -0.004 0.000 0.317 238 G HA3 0.646 4.604 3.960 -0.004 0.000 0.317 238 G C -1.300 173.519 174.900 -0.135 0.000 1.259 238 G CA -0.428 44.215 45.100 -0.761 0.000 0.933 238 G HN 0.523 nan 8.290 nan 0.000 0.478 239 V N 1.453 121.470 119.914 0.171 0.000 2.815 239 V HA 0.673 4.790 4.120 -0.004 0.000 0.314 239 V C -0.194 176.164 176.094 0.441 0.000 1.064 239 V CA -0.915 61.573 62.300 0.313 0.000 0.952 239 V CB 2.193 34.196 31.823 0.300 0.000 1.020 239 V HN 0.840 nan 8.190 nan 0.000 0.439 240 K N 2.520 123.143 120.400 0.371 0.000 2.502 240 K HA 0.725 5.042 4.320 -0.004 0.000 0.254 240 K C -0.191 176.524 176.600 0.191 0.000 0.947 240 K CA 0.553 57.045 56.287 0.341 0.000 0.834 240 K CB 1.331 33.951 32.500 0.201 0.000 1.112 240 K HN 1.286 nan 8.250 nan 0.000 0.427 241 G N 1.474 110.372 108.800 0.164 0.000 2.466 241 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.316 241 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.316 241 G C 0.257 175.214 174.900 0.094 0.000 1.270 241 G CA -0.213 44.947 45.100 0.100 0.000 0.982 241 G HN 0.896 nan 8.290 nan 0.000 0.506 242 S N -0.794 114.941 115.700 0.058 0.000 2.607 242 S HA 0.244 4.711 4.470 -0.004 0.000 0.224 242 S C 1.351 175.986 174.600 0.058 0.000 0.969 242 S CA 0.704 58.937 58.200 0.054 0.000 0.927 242 S CB -0.287 62.931 63.200 0.030 0.000 0.772 242 S HN 0.814 nan 8.310 nan 0.000 0.533 243 I N 3.073 123.674 120.570 0.052 0.000 2.821 243 I HA -0.024 4.143 4.170 -0.004 0.000 0.294 243 I C 0.199 176.388 176.117 0.119 0.000 1.210 243 I CA 0.361 61.692 61.300 0.052 0.000 1.430 243 I CB 0.129 38.157 38.000 0.046 0.000 1.356 243 I HN 0.139 nan 8.210 nan 0.000 0.563 244 D N 6.540 126.992 120.400 0.087 0.000 2.443 244 D HA 0.058 4.695 4.640 -0.004 0.000 0.221 244 D C 0.471 176.796 176.300 0.042 0.000 1.097 244 D CA -0.377 53.690 54.000 0.111 0.000 0.865 244 D CB 0.631 41.472 40.800 0.068 0.000 1.034 244 D HN 0.357 nan 8.370 nan 0.000 0.511 245 F N 3.931 123.713 119.950 -0.280 0.000 2.451 245 F HA -0.070 4.454 4.527 -0.004 0.000 0.299 245 F C 1.584 177.319 175.800 -0.109 0.000 1.101 245 F CA 0.776 58.527 58.000 -0.414 0.000 1.436 245 F CB 0.064 38.388 39.000 -1.127 0.000 1.074 245 F HN 0.367 nan 8.300 nan 0.000 0.553 246 M N -0.191 119.303 119.600 -0.177 0.000 2.632 246 M HA -0.011 4.466 4.480 -0.004 0.000 0.256 246 M C 0.124 176.434 176.300 0.017 0.000 1.080 246 M CA 0.850 56.081 55.300 -0.114 0.000 1.084 246 M CB -1.236 31.303 32.600 -0.102 0.000 1.439 246 M HN -0.173 nan 8.290 nan 0.000 0.509 247 K N 0.110 120.444 120.400 -0.110 0.000 2.324 247 K HA 0.622 4.940 4.320 -0.004 0.000 0.253 247 K C -0.923 175.491 176.600 -0.310 0.000 0.932 247 K CA -0.472 55.727 56.287 -0.147 0.000 0.799 247 K CB 2.466 34.924 32.500 -0.071 0.000 1.154 247 K HN -0.037 nan 8.250 nan 0.000 0.425 248 V N -1.702 117.991 119.914 -0.369 0.000 3.040 248 V HA 0.568 4.685 4.120 -0.004 0.000 0.312 248 V C -0.645 175.359 176.094 -0.149 0.000 1.115 248 V CA -0.971 61.140 62.300 -0.315 0.000 0.998 248 V CB 2.098 33.630 31.823 -0.484 0.000 1.042 248 V HN 0.700 nan 8.190 nan 0.000 0.433 249 D N 1.636 121.990 120.400 -0.076 0.000 2.402 249 D HA 0.432 5.069 4.640 -0.004 0.000 0.235 249 D C 1.104 177.385 176.300 -0.033 0.000 1.226 249 D CA 0.643 54.623 54.000 -0.034 0.000 0.918 249 D CB 1.573 42.376 40.800 0.004 0.000 1.043 249 D HN 0.851 nan 8.370 nan 0.000 0.506 250 A N 4.808 127.599 122.820 -0.049 0.000 1.902 250 A HA -0.187 4.130 4.320 -0.004 0.000 0.217 250 A C 1.927 179.484 177.584 -0.045 0.000 1.181 250 A CA 1.035 53.039 52.037 -0.055 0.000 0.623 250 A CB -0.133 18.834 19.000 -0.054 0.000 0.818 250 A HN 0.518 nan 8.150 nan 0.000 0.443 251 E N 0.393 120.574 120.200 -0.032 0.000 2.058 251 E HA -0.199 4.149 4.350 -0.004 0.000 0.194 251 E C 1.920 178.504 176.600 -0.026 0.000 0.997 251 E CA 1.496 57.880 56.400 -0.028 0.000 0.801 251 E CB -0.403 29.286 29.700 -0.018 0.000 0.746 251 E HN 0.675 nan 8.360 nan 0.000 0.450 252 K N -0.040 120.354 120.400 -0.010 0.000 2.097 252 K HA -0.069 4.249 4.320 -0.004 0.000 0.206 252 K C 2.206 178.789 176.600 -0.029 0.000 1.049 252 K CA 1.066 57.353 56.287 0.001 0.000 0.933 252 K CB -0.322 32.209 32.500 0.051 0.000 0.717 252 K HN 0.171 nan 8.250 nan 0.000 0.442 253 G N 2.024 110.804 108.800 -0.032 0.000 2.422 253 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.218 253 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.218 253 G C 1.345 176.177 174.900 -0.113 0.000 1.146 253 G CA 0.576 45.633 45.100 -0.072 0.000 0.769 253 G HN 0.119 nan 8.290 nan 0.000 0.547 254 K N 0.955 121.301 120.400 -0.089 0.000 2.063 254 K HA -0.079 4.239 4.320 -0.004 0.000 0.208 254 K C 2.300 178.845 176.600 -0.091 0.000 1.048 254 K CA 1.070 57.305 56.287 -0.087 0.000 0.928 254 K CB -0.343 32.119 32.500 -0.065 0.000 0.713 254 K HN 0.325 nan 8.250 nan 0.000 0.442 255 K N 0.813 121.161 120.400 -0.087 0.000 2.360 255 K HA -0.015 4.302 4.320 -0.004 0.000 0.201 255 K C 2.031 178.558 176.600 -0.122 0.000 1.046 255 K CA 0.576 56.810 56.287 -0.088 0.000 0.945 255 K CB -0.094 32.362 32.500 -0.074 0.000 0.750 255 K HN 0.100 nan 8.250 nan 0.000 0.464 256 L N -0.180 120.940 121.223 -0.171 0.000 2.341 256 L HA 0.075 4.412 4.340 -0.004 0.000 0.214 256 L C 1.051 177.822 176.870 -0.165 0.000 1.115 256 L CA 0.274 54.977 54.840 -0.227 0.000 0.820 256 L CB -0.452 41.368 42.059 -0.398 0.000 0.944 256 L HN 0.298 nan 8.230 nan 0.000 0.452 257 G N 1.842 110.563 108.800 -0.131 0.000 2.371 257 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.299 257 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.299 257 G C 0.117 174.964 174.900 -0.088 0.000 1.014 257 G CA -0.057 44.985 45.100 -0.096 0.000 1.097 257 G HN 0.220 nan 8.290 nan 0.000 0.512 258 L N -1.041 120.117 121.223 -0.109 0.000 2.452 258 L HA 0.298 4.635 4.340 -0.004 0.000 0.267 258 L C 1.519 178.360 176.870 -0.047 0.000 1.188 258 L CA -0.034 54.769 54.840 -0.061 0.000 0.821 258 L CB 0.543 42.563 42.059 -0.066 0.000 1.102 258 L HN 0.360 nan 8.230 nan 0.000 0.470 259 E N 0.235 120.431 120.200 -0.008 0.000 2.413 259 E HA 0.006 4.353 4.350 -0.004 0.000 0.203 259 E C 0.420 176.805 176.600 -0.359 0.000 0.957 259 E CA 0.477 56.778 56.400 -0.166 0.000 0.950 259 E CB 0.552 30.152 29.700 -0.167 0.000 0.957 259 E HN 0.588 nan 8.360 nan 0.000 0.497 260 Y N -1.289 119.075 120.300 0.107 0.000 2.817 260 Y HA 0.096 4.643 4.550 -0.004 0.000 0.257 260 Y C 0.481 176.562 175.900 0.302 0.000 1.055 260 Y CA -0.446 57.790 58.100 0.228 0.000 1.319 260 Y CB 0.032 38.608 38.460 0.194 0.000 1.481 260 Y HN -0.059 nan 8.280 nan 0.000 0.471 261 Y N 2.849 123.228 120.300 0.132 0.000 2.442 261 Y HA 0.246 4.793 4.550 -0.004 0.000 0.330 261 Y C -0.534 175.417 175.900 0.084 0.000 1.129 261 Y CA -1.161 56.981 58.100 0.070 0.000 1.365 261 Y CB 0.376 38.780 38.460 -0.093 0.000 1.233 261 Y HN 0.062 nan 8.280 nan 0.000 0.529 262 D N 8.965 129.103 120.400 -0.437 0.000 2.472 262 D HA 0.263 4.900 4.640 -0.004 0.000 0.234 262 D C -2.039 173.788 176.300 -0.788 0.000 1.088 262 D CA -2.394 51.322 54.000 -0.473 0.000 0.882 262 D CB 1.520 42.225 40.800 -0.158 0.000 1.037 262 D HN 0.404 nan 8.370 nan 0.000 0.520 263 P HA -0.032 nan 4.420 nan 0.000 0.230 263 P C 0.494 177.666 177.300 -0.213 0.000 1.158 263 P CA 0.404 63.171 63.100 -0.556 0.000 0.769 263 P CB 0.711 32.209 31.700 -0.337 0.000 0.807 264 D N 0.406 120.694 120.400 -0.186 0.000 2.277 264 D HA -0.013 4.625 4.640 -0.004 0.000 0.208 264 D C 0.827 177.100 176.300 -0.045 0.000 0.962 264 D CA 0.941 54.885 54.000 -0.093 0.000 0.865 264 D CB 0.181 40.930 40.800 -0.085 0.000 0.939 264 D HN 0.307 nan 8.370 nan 0.000 0.510 265 K N 0.054 120.425 120.400 -0.048 0.000 3.237 265 K HA 0.075 4.392 4.320 -0.004 0.000 0.197 265 K C 0.419 177.053 176.600 0.056 0.000 1.133 265 K CA -0.245 56.046 56.287 0.007 0.000 0.944 265 K CB 0.750 33.247 32.500 -0.005 0.000 0.952 265 K HN -0.037 nan 8.250 nan 0.000 0.515 266 H N 2.775 121.836 119.070 -0.015 0.000 2.426 266 H HA -0.175 4.378 4.556 -0.004 0.000 0.298 266 H C 2.030 177.451 175.328 0.154 0.000 1.107 266 H CA 2.292 58.373 56.048 0.056 0.000 1.298 266 H CB 0.523 30.304 29.762 0.033 0.000 1.377 266 H HN 0.400 nan 8.280 nan 0.000 0.519 267 E N -0.018 120.253 120.200 0.118 0.000 2.204 267 E HA -0.155 4.193 4.350 -0.004 0.000 0.195 267 E C 1.846 178.557 176.600 0.186 0.000 0.990 267 E CA 1.672 58.172 56.400 0.167 0.000 0.821 267 E CB -0.794 28.968 29.700 0.102 0.000 0.750 267 E HN 0.654 nan 8.360 nan 0.000 0.477 268 T N -0.883 113.720 114.554 0.083 0.000 3.085 268 T HA -0.022 4.325 4.350 -0.004 0.000 0.263 268 T C 1.809 176.525 174.700 0.027 0.000 1.127 268 T CA 0.565 62.705 62.100 0.067 0.000 1.103 268 T CB -0.270 68.625 68.868 0.045 0.000 0.921 268 T HN 0.129 nan 8.240 nan 0.000 0.510 269 L N -0.046 121.107 121.223 -0.118 0.000 2.551 269 L HA 0.374 4.711 4.340 -0.004 0.000 0.228 269 L C 0.545 177.161 176.870 -0.423 0.000 1.153 269 L CA 0.948 55.610 54.840 -0.296 0.000 0.851 269 L CB -0.631 41.035 42.059 -0.655 0.000 0.959 269 L HN 0.264 nan 8.230 nan 0.000 0.451 270 F N -0.764 119.220 119.950 0.057 0.000 2.668 270 F HA 0.301 4.826 4.527 -0.004 0.000 0.297 270 F C 1.108 177.015 175.800 0.179 0.000 1.124 270 F CA -0.475 57.607 58.000 0.138 0.000 1.353 270 F CB -0.531 38.490 39.000 0.034 0.000 0.992 270 F HN 0.071 nan 8.300 nan 0.000 0.524 271 Q N 2.029 121.960 119.800 0.218 0.000 2.361 271 Q HA 0.347 4.684 4.340 -0.004 0.000 0.276 271 Q C -0.639 175.446 176.000 0.141 0.000 1.022 271 Q CA 0.180 56.075 55.803 0.154 0.000 0.898 271 Q CB 0.762 29.540 28.738 0.067 0.000 1.246 271 Q HN 0.302 nan 8.270 nan 0.000 0.410 272 M N 4.912 124.564 119.600 0.088 0.000 2.323 272 M HA 0.356 4.834 4.480 -0.004 0.000 0.278 272 M C -2.633 173.615 176.300 -0.087 0.000 1.069 272 M CA -1.435 53.840 55.300 -0.041 0.000 0.950 272 M CB 1.862 34.468 32.600 0.009 0.000 1.879 272 M HN 0.385 nan 8.290 nan 0.000 0.491 273 P HA 0.140 nan 4.420 nan 0.000 0.260 273 P C 0.143 177.369 177.300 -0.123 0.000 1.172 273 P CA 0.113 63.158 63.100 -0.091 0.000 0.760 273 P CB 0.530 32.165 31.700 -0.109 0.000 0.773 274 R N 4.203 124.714 120.500 0.017 0.000 2.119 274 R HA -0.258 4.080 4.340 -0.004 0.000 0.246 274 R C 1.941 178.255 176.300 0.023 0.000 1.146 274 R CA 2.046 58.164 56.100 0.030 0.000 0.962 274 R CB -0.910 29.437 30.300 0.079 0.000 0.863 274 R HN 0.634 nan 8.270 nan 0.000 0.442 275 Y N -0.676 119.627 120.300 0.004 0.000 2.333 275 Y HA -0.019 4.530 4.550 -0.002 0.000 0.290 275 Y C 1.684 177.574 175.900 -0.017 0.000 1.144 275 Y CA 1.032 59.131 58.100 -0.001 0.000 1.228 275 Y CB -0.288 38.177 38.460 0.009 0.000 0.985 275 Y HN 0.035 nan 8.280 nan 0.000 0.542 276 I N -0.337 119.814 120.570 -0.698 0.000 2.406 276 I HA -0.165 4.002 4.170 -0.004 0.000 0.249 276 I C 2.252 178.183 176.117 -0.310 0.000 1.122 276 I CA 0.662 61.628 61.300 -0.557 0.000 1.431 276 I CB -0.356 37.245 38.000 -0.665 0.000 1.087 276 I HN 0.149 nan 8.210 nan 0.000 0.424 277 V N 0.823 120.572 119.914 -0.275 0.000 2.295 277 V HA -0.300 3.817 4.120 -0.004 0.000 0.246 277 V C 2.356 178.377 176.094 -0.121 0.000 1.049 277 V CA 1.851 64.021 62.300 -0.216 0.000 1.024 277 V CB -0.713 31.058 31.823 -0.088 0.000 0.648 277 V HN 0.489 nan 8.190 nan 0.000 0.447 278 Q N -1.033 118.730 119.800 -0.060 0.000 2.364 278 Q HA -0.091 4.247 4.340 -0.004 0.000 0.209 278 Q C 2.035 178.026 176.000 -0.014 0.000 0.977 278 Q CA 1.143 56.940 55.803 -0.011 0.000 0.885 278 Q CB -0.152 28.606 28.738 0.032 0.000 0.941 278 Q HN 0.607 nan 8.270 nan 0.000 0.464 279 M N 0.018 119.592 119.600 -0.042 0.000 2.514 279 M HA 0.075 4.553 4.480 -0.004 0.000 0.258 279 M C 0.606 176.875 176.300 -0.052 0.000 1.119 279 M CA 0.174 55.460 55.300 -0.023 0.000 1.111 279 M CB 0.246 32.843 32.600 -0.005 0.000 1.390 279 M HN 0.133 nan 8.290 nan 0.000 0.475 280 L N 0.000 121.150 121.223 -0.122 0.000 2.949 280 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 280 L CA 0.000 54.744 54.840 -0.160 0.000 0.813 280 L CB 0.000 41.860 42.059 -0.331 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502