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 2r7p_1_A DATA FIRST_RESID 2 DATA SEQUENCE AELACFCYPH LENDSYKFIP FNNLAIKAML TAKVDKKDMD KFYDSIIYGI DATA SEQUENCE APPPQFKKRY NTNDNSRGMN FETIMFTKVA MLICEALNSL KVTQANVSNV DATA SEQUENCE LSRVVSIRHL ENLVIRKENP QDILFHSKDL LLKSTLIAIG QSKEIETTIT DATA SEQUENCE AEGGEIVFQN AAFTMWKLTY LEHQLMPILD QNFIEYKVTL NEDKPISDVH DATA SEQUENCE VKELVAELRW QYNKFAVITH GKGAYRIVKY SSVANHADRV YATFKSNVKX DATA SEQUENCE XXXNDFNLLD QRIIWQNWYA FTSSMKQGNT LDVCKRLLFQ KMKPEKNPFK DATA SEQUENCE GLSTDRKMDE VS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.671 177.584 0.146 0.000 1.274 2 A CA 0.000 52.103 52.037 0.111 0.000 0.836 2 A CB 0.000 19.084 19.000 0.139 0.000 0.831 3 E N 1.065 121.348 120.200 0.139 0.000 2.390 3 E HA 0.430 4.780 4.350 0.001 0.000 0.261 3 E C 0.919 177.611 176.600 0.154 0.000 1.076 3 E CA -0.435 56.040 56.400 0.125 0.000 0.905 3 E CB 0.495 30.277 29.700 0.137 0.000 0.984 3 E HN 0.518 nan 8.360 nan 0.000 0.427 4 L N 1.134 122.435 121.223 0.130 0.000 2.362 4 L HA -0.098 4.243 4.340 0.001 0.000 0.219 4 L C 1.705 178.713 176.870 0.229 0.000 1.134 4 L CA 0.903 55.846 54.840 0.172 0.000 0.807 4 L CB -0.280 41.786 42.059 0.012 0.000 0.927 4 L HN 0.611 nan 8.230 nan 0.000 0.447 5 A N -1.479 121.397 122.820 0.094 0.000 2.239 5 A HA -0.111 4.209 4.320 0.001 0.000 0.209 5 A C 2.093 179.700 177.584 0.037 0.000 1.171 5 A CA 0.669 52.751 52.037 0.076 0.000 0.768 5 A CB -0.802 18.134 19.000 -0.107 0.000 0.790 5 A HN 0.524 nan 8.150 nan 0.000 0.478 6 C N -2.151 117.144 119.300 -0.009 0.000 2.563 6 C HA 0.216 4.676 4.460 0.001 0.000 0.268 6 C C 1.581 176.660 174.990 0.149 0.000 1.365 6 C CA 0.248 59.225 59.018 -0.070 0.000 1.754 6 C CB -1.414 26.053 27.740 -0.455 0.000 1.932 6 C HN 0.700 nan 8.230 nan 0.000 0.536 7 F N 0.339 120.493 119.950 0.340 0.000 2.727 7 F HA 0.259 4.787 4.527 0.001 0.000 0.302 7 F C 1.162 176.933 175.800 -0.048 0.000 1.107 7 F CA -0.263 57.849 58.000 0.186 0.000 1.277 7 F CB -0.334 38.572 39.000 -0.157 0.000 1.079 7 F HN 0.326 nan 8.300 nan 0.000 0.594 8 C N -1.542 117.710 119.300 -0.079 0.000 3.306 8 C HA 0.732 5.193 4.460 0.001 0.000 0.335 8 C C -1.188 173.606 174.990 -0.327 0.000 1.382 8 C CA -1.686 57.017 59.018 -0.524 0.000 1.254 8 C CB 0.823 28.473 27.740 -0.150 0.000 1.555 8 C HN 0.361 nan 8.230 nan 0.000 0.463 9 Y N -2.068 117.933 120.300 -0.497 0.000 2.536 9 Y HA 0.930 5.480 4.550 0.001 0.000 0.347 9 Y C -3.171 172.507 175.900 -0.370 0.000 1.000 9 Y CA -2.871 54.956 58.100 -0.454 0.000 1.051 9 Y CB 0.621 38.609 38.460 -0.787 0.000 1.259 9 Y HN 0.490 nan 8.280 nan 0.000 0.468 10 P HA 0.252 nan 4.420 nan 0.000 0.274 10 P C -1.485 175.735 177.300 -0.133 0.000 1.237 10 P CA 0.193 63.034 63.100 -0.431 0.000 0.793 10 P CB 0.476 31.994 31.700 -0.304 0.000 0.977 11 H N 0.045 119.017 119.070 -0.164 0.000 3.188 11 H HA 0.326 4.882 4.556 0.001 0.000 0.325 11 H C -1.460 173.705 175.328 -0.271 0.000 1.033 11 H CA -0.411 55.553 56.048 -0.140 0.000 1.443 11 H CB 0.313 29.945 29.762 -0.216 0.000 1.968 11 H HN 0.182 nan 8.280 nan 0.000 0.449 12 L N 4.612 125.372 121.223 -0.773 0.000 2.361 12 L HA 0.270 4.611 4.340 0.001 0.000 0.278 12 L C -0.174 176.317 176.870 -0.631 0.000 1.113 12 L CA 0.396 54.712 54.840 -0.874 0.000 0.849 12 L CB 0.534 42.109 42.059 -0.806 0.000 1.155 12 L HN 0.717 nan 8.230 nan 0.000 0.452 13 E N 5.315 125.268 120.200 -0.412 0.000 2.731 13 E HA 0.175 4.525 4.350 0.001 0.000 0.248 13 E C -1.133 175.360 176.600 -0.178 0.000 1.084 13 E CA -0.470 55.794 56.400 -0.226 0.000 0.776 13 E CB 0.750 30.391 29.700 -0.097 0.000 1.404 13 E HN 0.578 nan 8.360 nan 0.000 0.395 14 N N 3.523 122.119 118.700 -0.173 0.000 2.681 14 N HA -0.172 4.568 4.740 0.001 0.000 0.265 14 N C 0.100 175.529 175.510 -0.135 0.000 1.157 14 N CA 0.977 53.951 53.050 -0.126 0.000 0.674 14 N CB -0.683 37.754 38.487 -0.084 0.000 0.887 14 N HN 0.877 nan 8.380 nan 0.000 0.557 15 D N -2.132 118.170 120.400 -0.163 0.000 2.853 15 D HA -0.241 4.399 4.640 0.001 0.000 0.198 15 D C -0.239 175.968 176.300 -0.155 0.000 1.076 15 D CA 2.125 56.040 54.000 -0.143 0.000 1.019 15 D CB -0.504 40.250 40.800 -0.076 0.000 1.115 15 D HN 0.533 nan 8.370 nan 0.000 0.409 16 S N -1.420 114.172 115.700 -0.180 0.000 2.568 16 S HA 0.588 5.059 4.470 0.001 0.000 0.302 16 S C -1.037 173.414 174.600 -0.248 0.000 1.082 16 S CA -0.630 57.498 58.200 -0.120 0.000 1.009 16 S CB 1.043 64.222 63.200 -0.036 0.000 1.069 16 S HN 0.146 nan 8.310 nan 0.000 0.500 17 Y N 2.605 122.844 120.300 -0.103 0.000 2.326 17 Y HA 0.454 5.004 4.550 0.001 0.000 0.337 17 Y C 0.691 176.425 175.900 -0.277 0.000 1.023 17 Y CA -0.412 57.544 58.100 -0.239 0.000 1.143 17 Y CB 0.973 39.239 38.460 -0.324 0.000 1.183 17 Y HN 0.343 nan 8.280 nan 0.000 0.485 18 K N 3.899 124.182 120.400 -0.196 0.000 2.164 18 K HA 0.416 4.737 4.320 0.001 0.000 0.258 18 K C -1.355 175.012 176.600 -0.389 0.000 0.951 18 K CA -0.782 55.425 56.287 -0.133 0.000 0.844 18 K CB 1.474 33.944 32.500 -0.051 0.000 1.099 18 K HN 0.416 nan 8.250 nan 0.000 0.435 19 F N 2.492 122.372 119.950 -0.116 0.000 2.420 19 F HA 0.389 4.917 4.527 0.001 0.000 0.342 19 F C 0.520 176.121 175.800 -0.333 0.000 1.113 19 F CA -0.849 57.010 58.000 -0.234 0.000 1.059 19 F CB 0.888 39.784 39.000 -0.173 0.000 1.128 19 F HN 0.085 nan 8.300 nan 0.000 0.475 20 I N 4.558 124.828 120.570 -0.500 0.000 2.404 20 I HA 0.360 4.531 4.170 0.001 0.000 0.293 20 I C -2.471 173.401 176.117 -0.408 0.000 0.992 20 I CA -3.006 57.986 61.300 -0.513 0.000 1.149 20 I CB 1.717 39.265 38.000 -0.753 0.000 1.315 20 I HN 0.241 nan 8.210 nan 0.000 0.446 21 P HA 0.169 nan 4.420 nan 0.000 0.271 21 P C -0.664 176.747 177.300 0.185 0.000 1.218 21 P CA 0.179 63.281 63.100 0.003 0.000 0.780 21 P CB 0.374 32.117 31.700 0.072 0.000 0.901 22 F N 1.239 121.432 119.950 0.406 0.000 2.375 22 F HA 0.214 4.741 4.527 0.001 0.000 0.333 22 F C 1.390 177.390 175.800 0.334 0.000 1.104 22 F CA -0.464 57.767 58.000 0.385 0.000 1.149 22 F CB 0.618 39.842 39.000 0.373 0.000 1.190 22 F HN 0.187 nan 8.300 nan 0.000 0.533 23 N N 2.115 121.065 118.700 0.417 0.000 2.444 23 N HA 0.018 4.759 4.740 0.001 0.000 0.271 23 N C 0.667 176.224 175.510 0.079 0.000 1.069 23 N CA -0.183 53.005 53.050 0.230 0.000 0.965 23 N CB 1.032 39.628 38.487 0.181 0.000 1.092 23 N HN 0.567 nan 8.380 nan 0.000 0.476 24 N N 3.114 121.833 118.700 0.031 0.000 2.205 24 N HA -0.173 4.568 4.740 0.001 0.000 0.186 24 N C 1.404 176.857 175.510 -0.094 0.000 1.015 24 N CA 1.193 54.214 53.050 -0.047 0.000 0.862 24 N CB -0.292 38.212 38.487 0.029 0.000 0.986 24 N HN 0.519 nan 8.380 nan 0.000 0.429 25 L N -0.749 120.349 121.223 -0.208 0.000 2.201 25 L HA 0.052 4.392 4.340 0.001 0.000 0.212 25 L C 2.448 179.123 176.870 -0.325 0.000 1.105 25 L CA 1.034 55.615 54.840 -0.432 0.000 0.775 25 L CB -0.467 40.960 42.059 -1.053 0.000 0.913 25 L HN 0.380 nan 8.230 nan 0.000 0.440 26 A N 0.144 122.875 122.820 -0.148 0.000 1.968 26 A HA -0.093 4.228 4.320 0.001 0.000 0.217 26 A C 2.146 179.615 177.584 -0.192 0.000 1.169 26 A CA 0.929 52.967 52.037 0.001 0.000 0.638 26 A CB -0.378 18.676 19.000 0.091 0.000 0.812 26 A HN 0.325 nan 8.150 nan 0.000 0.446 27 I N -0.631 119.695 120.570 -0.406 0.000 2.252 27 I HA -0.238 3.932 4.170 0.001 0.000 0.245 27 I C 2.527 178.246 176.117 -0.665 0.000 1.102 27 I CA 1.549 62.382 61.300 -0.778 0.000 1.385 27 I CB -0.293 36.910 38.000 -1.328 0.000 1.064 27 I HN 0.309 nan 8.210 nan 0.000 0.414 28 K N 1.172 121.320 120.400 -0.420 0.000 2.032 28 K HA -0.214 4.106 4.320 0.001 0.000 0.209 28 K C 2.258 178.756 176.600 -0.169 0.000 1.048 28 K CA 1.601 57.771 56.287 -0.195 0.000 0.927 28 K CB -0.144 32.337 32.500 -0.032 0.000 0.712 28 K HN 0.307 nan 8.250 nan 0.000 0.441 29 A N 1.646 124.398 122.820 -0.114 0.000 1.883 29 A HA -0.241 4.080 4.320 0.001 0.000 0.217 29 A C 2.112 179.602 177.584 -0.157 0.000 1.186 29 A CA 1.849 53.871 52.037 -0.025 0.000 0.624 29 A CB -0.628 18.455 19.000 0.138 0.000 0.822 29 A HN 0.413 nan 8.150 nan 0.000 0.444 30 M N -0.008 119.401 119.600 -0.318 0.000 2.108 30 M HA -0.109 4.371 4.480 0.001 0.000 0.261 30 M C 1.884 177.883 176.300 -0.501 0.000 1.066 30 M CA 1.798 56.683 55.300 -0.691 0.000 1.107 30 M CB -0.929 31.265 32.600 -0.676 0.000 1.356 30 M HN 0.416 nan 8.290 nan 0.000 0.406 31 L N -0.457 120.540 121.223 -0.377 0.000 2.447 31 L HA -0.177 4.164 4.340 0.001 0.000 0.225 31 L C 1.857 178.621 176.870 -0.178 0.000 1.148 31 L CA 1.028 55.714 54.840 -0.257 0.000 0.808 31 L CB -0.786 41.144 42.059 -0.215 0.000 0.928 31 L HN 0.322 nan 8.230 nan 0.000 0.448 32 T N -1.062 113.385 114.554 -0.179 0.000 3.023 32 T HA 0.253 4.604 4.350 0.001 0.000 0.249 32 T C 1.027 175.658 174.700 -0.115 0.000 1.050 32 T CA 0.326 62.361 62.100 -0.109 0.000 1.088 32 T CB 0.148 68.978 68.868 -0.062 0.000 0.946 32 T HN 0.316 nan 8.240 nan 0.000 0.480 33 A N 1.740 124.437 122.820 -0.204 0.000 2.466 33 A HA 0.437 4.758 4.320 0.001 0.000 0.238 33 A C 0.262 177.778 177.584 -0.114 0.000 1.074 33 A CA 0.017 51.951 52.037 -0.172 0.000 0.774 33 A CB 0.117 18.820 19.000 -0.496 0.000 1.015 33 A HN 0.169 nan 8.150 nan 0.000 0.498 34 K N 1.622 122.010 120.400 -0.021 0.000 2.404 34 K HA 0.523 4.844 4.320 0.001 0.000 0.257 34 K C -1.179 175.439 176.600 0.031 0.000 1.026 34 K CA -0.122 56.160 56.287 -0.007 0.000 0.951 34 K CB 0.499 33.004 32.500 0.008 0.000 1.203 34 K HN 0.399 nan 8.250 nan 0.000 0.446 35 V N 2.372 122.291 119.914 0.009 0.000 2.881 35 V HA 0.376 4.497 4.120 0.001 0.000 0.316 35 V C -0.023 176.083 176.094 0.020 0.000 1.070 35 V CA -1.032 61.297 62.300 0.048 0.000 0.976 35 V CB 1.891 33.743 31.823 0.048 0.000 1.038 35 V HN 0.703 nan 8.190 nan 0.000 0.446 36 D N 0.699 121.116 120.400 0.029 0.000 2.329 36 D HA 0.209 4.850 4.640 0.001 0.000 0.246 36 D C 0.992 177.294 176.300 0.003 0.000 1.111 36 D CA -0.213 53.794 54.000 0.013 0.000 0.941 36 D CB 1.136 41.946 40.800 0.016 0.000 1.169 36 D HN 0.579 nan 8.370 nan 0.000 0.441 37 K N 0.819 121.216 120.400 -0.006 0.000 2.360 37 K HA -0.114 4.207 4.320 0.001 0.000 0.201 37 K C 1.160 177.753 176.600 -0.012 0.000 1.046 37 K CA 1.012 57.291 56.287 -0.015 0.000 0.945 37 K CB 0.128 32.618 32.500 -0.017 0.000 0.750 37 K HN 0.359 nan 8.250 nan 0.000 0.464 38 K N -1.054 119.345 120.400 -0.001 0.000 2.404 38 K HA 0.032 4.353 4.320 0.001 0.000 0.194 38 K C -0.090 176.517 176.600 0.012 0.000 1.023 38 K CA 0.497 56.786 56.287 0.003 0.000 1.094 38 K CB 0.554 33.058 32.500 0.007 0.000 0.841 38 K HN 0.047 nan 8.250 nan 0.000 0.523 39 D N 0.570 120.980 120.400 0.016 0.000 2.469 39 D HA 0.104 4.744 4.640 0.001 0.000 0.213 39 D C 1.358 177.674 176.300 0.026 0.000 1.135 39 D CA -0.030 53.991 54.000 0.034 0.000 0.834 39 D CB 0.406 41.239 40.800 0.054 0.000 1.009 39 D HN 0.085 nan 8.370 nan 0.000 0.507 40 M N 1.428 121.025 119.600 -0.006 0.000 2.346 40 M HA -0.097 4.383 4.480 0.001 0.000 0.263 40 M C 1.212 177.476 176.300 -0.060 0.000 1.064 40 M CA 1.253 56.529 55.300 -0.039 0.000 1.083 40 M CB -0.451 32.109 32.600 -0.067 0.000 1.399 40 M HN 0.101 nan 8.290 nan 0.000 0.435 41 D N -0.564 119.812 120.400 -0.040 0.000 2.389 41 D HA 0.036 4.677 4.640 0.001 0.000 0.206 41 D C 0.217 176.501 176.300 -0.027 0.000 1.055 41 D CA 0.115 54.088 54.000 -0.045 0.000 0.856 41 D CB 0.148 40.930 40.800 -0.031 0.000 0.957 41 D HN 0.228 nan 8.370 nan 0.000 0.509 42 K N 0.389 120.797 120.400 0.012 0.000 2.143 42 K HA 0.275 4.596 4.320 0.001 0.000 0.272 42 K C -0.140 176.502 176.600 0.069 0.000 1.001 42 K CA -0.781 55.548 56.287 0.070 0.000 0.915 42 K CB 1.156 33.721 32.500 0.108 0.000 1.047 42 K HN -0.158 nan 8.250 nan 0.000 0.458 43 F N 1.450 121.496 119.950 0.158 0.000 2.628 43 F HA -0.105 4.422 4.527 0.001 0.000 0.346 43 F C 0.635 176.514 175.800 0.132 0.000 1.188 43 F CA 0.422 58.521 58.000 0.165 0.000 1.376 43 F CB 0.098 39.197 39.000 0.164 0.000 1.104 43 F HN 0.404 nan 8.300 nan 0.000 0.616 44 Y N 1.227 121.613 120.300 0.143 0.000 2.409 44 Y HA 0.304 4.855 4.550 0.001 0.000 0.339 44 Y C -0.716 175.191 175.900 0.013 0.000 1.033 44 Y CA -1.315 56.804 58.100 0.032 0.000 1.094 44 Y CB 1.291 39.720 38.460 -0.051 0.000 1.210 44 Y HN 0.509 nan 8.280 nan 0.000 0.456 45 D N 2.353 122.342 120.400 -0.685 0.000 2.392 45 D HA 0.156 4.797 4.640 0.001 0.000 0.228 45 D C 0.427 176.409 176.300 -0.529 0.000 1.074 45 D CA -0.099 53.635 54.000 -0.445 0.000 0.838 45 D CB 1.240 41.854 40.800 -0.310 0.000 1.067 45 D HN 0.558 nan 8.370 nan 0.000 0.511 46 S N 3.303 118.919 115.700 -0.139 0.000 2.522 46 S HA -0.018 4.453 4.470 0.001 0.000 0.227 46 S C 1.758 176.336 174.600 -0.037 0.000 0.986 46 S CA 0.512 58.742 58.200 0.049 0.000 0.929 46 S CB -0.452 62.866 63.200 0.197 0.000 0.769 46 S HN 0.747 nan 8.310 nan 0.000 0.529 47 I N -0.769 119.740 120.570 -0.101 0.000 4.407 47 I HA -0.337 3.834 4.170 0.001 0.000 0.066 47 I C 1.329 177.363 176.117 -0.138 0.000 0.591 47 I CA 1.719 62.953 61.300 -0.110 0.000 1.050 47 I CB -1.356 36.584 38.000 -0.099 0.000 0.939 47 I HN 0.308 nan 8.210 nan 0.000 0.169 48 I N -0.383 120.062 120.570 -0.209 0.000 2.703 48 I HA -0.094 4.076 4.170 0.001 0.000 0.259 48 I C 1.458 177.228 176.117 -0.579 0.000 1.151 48 I CA 2.010 63.035 61.300 -0.457 0.000 1.470 48 I CB -0.543 37.039 38.000 -0.697 0.000 1.112 48 I HN 0.354 nan 8.210 nan 0.000 0.437 49 Y N 0.708 121.014 120.300 0.010 0.000 2.716 49 Y HA 0.540 5.090 4.550 0.001 0.000 0.260 49 Y C 1.268 177.188 175.900 0.033 0.000 1.141 49 Y CA 0.044 58.160 58.100 0.026 0.000 1.168 49 Y CB 0.124 38.603 38.460 0.031 0.000 1.189 49 Y HN 0.209 nan 8.280 nan 0.000 0.549 50 G N 0.680 109.533 108.800 0.088 0.000 2.632 50 G HA2 -0.224 3.736 3.960 0.001 0.000 0.224 50 G HA3 -0.224 3.736 3.960 0.001 0.000 0.224 50 G C -0.652 174.252 174.900 0.006 0.000 1.341 50 G CA -0.805 44.322 45.100 0.045 0.000 0.880 50 G HN 0.000 nan 8.290 nan 0.000 0.566 51 I N 1.433 121.942 120.570 -0.101 0.000 2.764 51 I HA 0.639 4.810 4.170 0.001 0.000 0.294 51 I C 1.173 177.349 176.117 0.097 0.000 1.045 51 I CA 0.437 61.654 61.300 -0.138 0.000 1.340 51 I CB 0.690 38.323 38.000 -0.611 0.000 1.436 51 I HN 1.441 nan 8.210 nan 0.000 0.567 52 A N 6.601 129.447 122.820 0.044 0.000 2.527 52 A HA 0.831 5.152 4.320 0.001 0.000 0.293 52 A C -2.668 174.643 177.584 -0.455 0.000 1.117 52 A CA -1.478 50.287 52.037 -0.453 0.000 0.723 52 A CB 1.794 20.637 19.000 -0.261 0.000 1.313 52 A HN 0.505 nan 8.150 nan 0.000 0.411 53 P HA 0.210 nan 4.420 nan 0.000 0.268 53 P C -2.676 174.551 177.300 -0.122 0.000 1.208 53 P CA -0.844 62.038 63.100 -0.363 0.000 0.777 53 P CB -0.642 30.832 31.700 -0.376 0.000 0.875 54 P HA 0.046 nan 4.420 nan 0.000 0.264 54 P C -1.816 175.542 177.300 0.097 0.000 1.183 54 P CA -0.672 62.438 63.100 0.017 0.000 0.763 54 P CB -0.779 30.945 31.700 0.040 0.000 0.807 55 P HA -0.249 nan 4.420 nan 0.000 0.218 55 P C 1.300 178.550 177.300 -0.083 0.000 1.146 55 P CA 1.509 64.552 63.100 -0.094 0.000 0.820 55 P CB -0.412 31.221 31.700 -0.112 0.000 0.778 56 Q N -1.802 117.914 119.800 -0.141 0.000 2.500 56 Q HA -0.088 4.253 4.340 0.001 0.000 0.213 56 Q C 0.779 176.545 176.000 -0.390 0.000 0.974 56 Q CA 1.036 56.664 55.803 -0.291 0.000 0.918 56 Q CB -0.886 27.601 28.738 -0.419 0.000 0.980 56 Q HN 0.265 nan 8.270 nan 0.000 0.505 57 F N 0.715 120.643 119.950 -0.036 0.000 2.660 57 F HA 0.312 4.840 4.527 0.001 0.000 0.302 57 F C 1.625 177.461 175.800 0.059 0.000 1.103 57 F CA -0.441 57.561 58.000 0.004 0.000 1.340 57 F CB 0.347 39.378 39.000 0.051 0.000 1.048 57 F HN -0.072 nan 8.300 nan 0.000 0.551 58 K N 1.024 121.503 120.400 0.132 0.000 2.107 58 K HA -0.271 4.050 4.320 0.001 0.000 0.211 58 K C 1.795 178.476 176.600 0.134 0.000 1.049 58 K CA 1.760 58.117 56.287 0.116 0.000 0.927 58 K CB -0.137 32.363 32.500 -0.000 0.000 0.714 58 K HN 0.318 nan 8.250 nan 0.000 0.452 59 K N 0.135 120.566 120.400 0.052 0.000 2.281 59 K HA -0.117 4.204 4.320 0.001 0.000 0.203 59 K C 1.795 178.380 176.600 -0.025 0.000 1.046 59 K CA 0.858 57.154 56.287 0.015 0.000 0.938 59 K CB -0.020 32.474 32.500 -0.010 0.000 0.737 59 K HN 0.087 nan 8.250 nan 0.000 0.458 60 R N 0.288 120.717 120.500 -0.117 0.000 2.276 60 R HA 0.020 4.361 4.340 0.001 0.000 0.203 60 R C 0.093 176.082 176.300 -0.519 0.000 1.017 60 R CA 0.672 56.552 56.100 -0.367 0.000 1.010 60 R CB -0.099 29.857 30.300 -0.574 0.000 0.900 60 R HN 0.253 nan 8.270 nan 0.000 0.469 61 Y N 0.792 121.112 120.300 0.033 0.000 2.352 61 Y HA 0.297 4.848 4.550 0.001 0.000 0.339 61 Y C 0.331 176.334 175.900 0.172 0.000 0.992 61 Y CA -1.256 56.919 58.100 0.126 0.000 1.100 61 Y CB 0.879 39.283 38.460 -0.093 0.000 1.192 61 Y HN -0.207 nan 8.280 nan 0.000 0.458 62 N N 2.326 121.225 118.700 0.331 0.000 2.497 62 N HA 0.208 4.948 4.740 0.001 0.000 0.268 62 N C 0.214 175.831 175.510 0.178 0.000 1.171 62 N CA 0.128 53.280 53.050 0.169 0.000 0.948 62 N CB 1.320 39.846 38.487 0.065 0.000 1.069 62 N HN 0.867 nan 8.380 nan 0.000 0.460 63 T N -1.448 113.173 114.554 0.111 0.000 2.572 63 T HA 0.341 4.691 4.350 0.001 0.000 0.244 63 T C 0.872 175.591 174.700 0.031 0.000 0.860 63 T CA -0.617 61.530 62.100 0.079 0.000 1.125 63 T CB 0.715 69.630 68.868 0.078 0.000 1.491 63 T HN 0.189 nan 8.240 nan 0.000 0.532 64 N N 1.028 119.740 118.700 0.020 0.000 2.416 64 N HA 0.048 4.789 4.740 0.001 0.000 0.177 64 N C 0.331 175.846 175.510 0.009 0.000 1.036 64 N CA 0.699 53.753 53.050 0.007 0.000 0.901 64 N CB 0.014 38.502 38.487 0.002 0.000 0.976 64 N HN 0.580 nan 8.380 nan 0.000 0.444 65 D N -0.207 120.201 120.400 0.014 0.000 2.402 65 D HA 0.075 4.716 4.640 0.001 0.000 0.216 65 D C -0.237 176.072 176.300 0.016 0.000 1.128 65 D CA 0.056 54.063 54.000 0.011 0.000 0.833 65 D CB 0.493 41.297 40.800 0.007 0.000 0.971 65 D HN 0.221 nan 8.370 nan 0.000 0.503 66 N N 0.318 119.033 118.700 0.024 0.000 2.455 66 N HA 0.069 4.809 4.740 0.001 0.000 0.285 66 N C -0.132 175.396 175.510 0.029 0.000 1.080 66 N CA -0.135 52.933 53.050 0.029 0.000 0.932 66 N CB 1.474 39.989 38.487 0.045 0.000 1.610 66 N HN -0.129 nan 8.380 nan 0.000 0.493 67 S N 2.302 118.013 115.700 0.018 0.000 2.733 67 S HA 0.136 4.607 4.470 0.001 0.000 0.247 67 S C 1.250 175.855 174.600 0.009 0.000 1.043 67 S CA -0.327 57.880 58.200 0.013 0.000 1.066 67 S CB 0.344 63.547 63.200 0.006 0.000 1.045 67 S HN 0.552 nan 8.310 nan 0.000 0.586 68 R N 2.150 122.656 120.500 0.009 0.000 2.240 68 R HA 0.377 4.718 4.340 0.001 0.000 0.203 68 R C 1.239 177.538 176.300 -0.002 0.000 1.011 68 R CA 0.979 57.080 56.100 0.000 0.000 1.007 68 R CB -0.819 29.481 30.300 -0.000 0.000 0.911 68 R HN 0.522 nan 8.270 nan 0.000 0.468 69 G N -0.375 108.431 108.800 0.010 0.000 2.829 69 G HA2 0.365 4.326 3.960 0.001 0.000 0.173 69 G HA3 0.365 4.326 3.960 0.001 0.000 0.173 69 G C -0.084 174.828 174.900 0.019 0.000 1.476 69 G CA -0.036 45.062 45.100 -0.003 0.000 1.072 69 G HN 0.319 nan 8.290 nan 0.000 0.577 70 M N -1.503 118.126 119.600 0.047 0.000 2.716 70 M HA 0.537 5.017 4.480 0.001 0.000 0.307 70 M C -1.207 175.191 176.300 0.164 0.000 1.223 70 M CA -0.994 54.372 55.300 0.109 0.000 0.871 70 M CB 2.198 34.881 32.600 0.138 0.000 1.739 70 M HN 0.115 nan 8.290 nan 0.000 0.475 71 N N 2.644 121.415 118.700 0.117 0.000 3.188 71 N HA 0.177 4.918 4.740 0.001 0.000 0.279 71 N C 0.103 175.602 175.510 -0.018 0.000 1.213 71 N CA -0.154 52.885 53.050 -0.018 0.000 1.138 71 N CB -0.316 38.157 38.487 -0.023 0.000 1.417 71 N HN 0.783 nan 8.380 nan 0.000 0.526 72 F N -0.051 119.906 119.950 0.011 0.000 2.583 72 F HA 0.045 4.573 4.527 0.001 0.000 0.297 72 F C 1.170 176.771 175.800 -0.331 0.000 1.131 72 F CA 0.588 58.400 58.000 -0.314 0.000 1.467 72 F CB -0.114 38.538 39.000 -0.580 0.000 1.097 72 F HN 0.139 nan 8.300 nan 0.000 0.586 73 E N 0.795 120.604 120.200 -0.653 0.000 2.479 73 E HA 0.026 4.376 4.350 0.001 0.000 0.193 73 E C 0.869 177.390 176.600 -0.132 0.000 1.049 73 E CA 0.398 56.562 56.400 -0.393 0.000 0.870 73 E CB 0.097 29.486 29.700 -0.518 0.000 0.944 73 E HN 0.549 nan 8.360 nan 0.000 0.492 74 T N -1.661 112.871 114.554 -0.037 0.000 2.816 74 T HA 0.185 4.536 4.350 0.001 0.000 0.282 74 T C 1.516 176.292 174.700 0.127 0.000 0.993 74 T CA -0.671 61.455 62.100 0.043 0.000 0.994 74 T CB 0.917 69.823 68.868 0.063 0.000 1.025 74 T HN 0.122 nan 8.240 nan 0.000 0.529 75 I N -1.434 119.197 120.570 0.101 0.000 2.546 75 I HA 0.053 4.224 4.170 0.001 0.000 0.255 75 I C 2.360 178.560 176.117 0.139 0.000 1.163 75 I CA 0.830 62.200 61.300 0.117 0.000 1.457 75 I CB -0.649 37.396 38.000 0.074 0.000 1.092 75 I HN 0.475 nan 8.210 nan 0.000 0.434 76 M N 1.694 121.370 119.600 0.126 0.000 2.108 76 M HA -0.180 4.301 4.480 0.001 0.000 0.261 76 M C 2.051 178.454 176.300 0.171 0.000 1.066 76 M CA 1.913 57.277 55.300 0.106 0.000 1.107 76 M CB -0.842 31.804 32.600 0.078 0.000 1.356 76 M HN 0.422 nan 8.290 nan 0.000 0.406 77 F N -0.060 119.975 119.950 0.143 0.000 2.069 77 F HA -0.248 4.280 4.527 0.001 0.000 0.298 77 F C 1.966 177.911 175.800 0.241 0.000 1.113 77 F CA 2.354 60.502 58.000 0.247 0.000 1.214 77 F CB -0.875 38.281 39.000 0.259 0.000 0.978 77 F HN 0.155 nan 8.300 nan 0.000 0.474 78 T N 0.828 115.608 114.554 0.377 0.000 2.652 78 T HA -0.231 4.119 4.350 0.001 0.000 0.267 78 T C 1.918 176.652 174.700 0.056 0.000 1.039 78 T CA 1.950 64.190 62.100 0.234 0.000 1.153 78 T CB -0.344 68.662 68.868 0.231 0.000 0.863 78 T HN 0.251 nan 8.240 nan 0.000 0.428 79 K N 0.391 120.821 120.400 0.051 0.000 2.074 79 K HA -0.074 4.247 4.320 0.001 0.000 0.209 79 K C 2.329 178.887 176.600 -0.069 0.000 1.048 79 K CA 1.082 57.366 56.287 -0.004 0.000 0.926 79 K CB -0.493 32.010 32.500 0.005 0.000 0.713 79 K HN 0.142 nan 8.250 nan 0.000 0.444 80 V N 1.076 120.931 119.914 -0.099 0.000 2.427 80 V HA -0.218 3.903 4.120 0.001 0.000 0.248 80 V C 2.279 178.187 176.094 -0.309 0.000 1.051 80 V CA 1.851 64.024 62.300 -0.212 0.000 1.048 80 V CB -0.433 31.257 31.823 -0.222 0.000 0.666 80 V HN 0.362 nan 8.190 nan 0.000 0.456 81 A N -0.308 122.358 122.820 -0.257 0.000 1.877 81 A HA -0.244 4.077 4.320 0.001 0.000 0.216 81 A C 2.236 179.731 177.584 -0.148 0.000 1.186 81 A CA 2.197 54.114 52.037 -0.200 0.000 0.620 81 A CB -0.475 18.438 19.000 -0.146 0.000 0.822 81 A HN 0.473 nan 8.150 nan 0.000 0.443 82 M N -1.248 118.293 119.600 -0.099 0.000 2.149 82 M HA -0.148 4.333 4.480 0.001 0.000 0.261 82 M C 2.255 178.491 176.300 -0.106 0.000 1.064 82 M CA 1.555 56.808 55.300 -0.077 0.000 1.102 82 M CB -0.573 32.001 32.600 -0.044 0.000 1.369 82 M HN 0.465 nan 8.290 nan 0.000 0.408 83 L N 0.839 121.982 121.223 -0.133 0.000 2.046 83 L HA -0.155 4.186 4.340 0.001 0.000 0.208 83 L C 2.135 178.901 176.870 -0.172 0.000 1.077 83 L CA 1.705 56.460 54.840 -0.141 0.000 0.747 83 L CB -0.316 41.654 42.059 -0.148 0.000 0.896 83 L HN 0.183 nan 8.230 nan 0.000 0.432 84 I N -1.708 118.724 120.570 -0.230 0.000 2.163 84 I HA -0.345 3.826 4.170 0.001 0.000 0.240 84 I C 2.502 178.487 176.117 -0.219 0.000 1.081 84 I CA 1.323 62.467 61.300 -0.260 0.000 1.353 84 I CB -0.600 37.198 38.000 -0.337 0.000 1.054 84 I HN 0.327 nan 8.210 nan 0.000 0.407 85 C N 0.547 119.749 119.300 -0.164 0.000 2.403 85 C HA -0.201 4.260 4.460 0.001 0.000 0.277 85 C C 2.780 177.723 174.990 -0.078 0.000 1.248 85 C CA 1.250 60.209 59.018 -0.098 0.000 1.762 85 C CB -1.127 26.586 27.740 -0.045 0.000 2.014 85 C HN 0.536 nan 8.230 nan 0.000 0.486 86 E N 0.772 120.920 120.200 -0.087 0.000 2.110 86 E HA -0.165 4.185 4.350 0.001 0.000 0.193 86 E C 2.164 178.717 176.600 -0.078 0.000 0.988 86 E CA 1.296 57.654 56.400 -0.069 0.000 0.804 86 E CB -0.125 29.531 29.700 -0.074 0.000 0.745 86 E HN 0.623 nan 8.360 nan 0.000 0.458 87 A N 0.795 123.545 122.820 -0.117 0.000 1.854 87 A HA -0.077 4.244 4.320 0.001 0.000 0.214 87 A C 2.155 179.653 177.584 -0.143 0.000 1.192 87 A CA 0.886 52.848 52.037 -0.124 0.000 0.611 87 A CB -0.611 18.300 19.000 -0.149 0.000 0.832 87 A HN 0.299 nan 8.150 nan 0.000 0.442 88 L N 0.009 121.090 121.223 -0.237 0.000 2.265 88 L HA -0.155 4.186 4.340 0.001 0.000 0.215 88 L C 1.852 178.682 176.870 -0.068 0.000 1.117 88 L CA 0.779 55.411 54.840 -0.347 0.000 0.782 88 L CB -0.509 40.961 42.059 -0.981 0.000 0.914 88 L HN 0.352 nan 8.230 nan 0.000 0.441 89 N N -0.635 118.081 118.700 0.027 0.000 2.354 89 N HA -0.101 4.640 4.740 0.001 0.000 0.179 89 N C 2.021 177.565 175.510 0.058 0.000 1.021 89 N CA 1.314 54.435 53.050 0.119 0.000 0.887 89 N CB -0.071 38.469 38.487 0.089 0.000 0.974 89 N HN 0.300 nan 8.380 nan 0.000 0.437 90 S N -0.132 115.574 115.700 0.010 0.000 2.561 90 S HA 0.097 4.568 4.470 0.001 0.000 0.225 90 S C 1.657 176.262 174.600 0.008 0.000 0.977 90 S CA 0.259 58.460 58.200 0.001 0.000 0.926 90 S CB -0.298 62.891 63.200 -0.019 0.000 0.769 90 S HN 0.211 nan 8.310 nan 0.000 0.533 91 L N 0.114 121.346 121.223 0.016 0.000 2.529 91 L HA 0.279 4.620 4.340 0.001 0.000 0.223 91 L C 0.363 177.267 176.870 0.057 0.000 1.113 91 L CA -0.067 54.787 54.840 0.022 0.000 0.861 91 L CB -0.559 41.501 42.059 0.001 0.000 1.012 91 L HN 0.199 nan 8.230 nan 0.000 0.461 92 K N 1.048 121.499 120.400 0.085 0.000 3.689 92 K HA -0.148 4.173 4.320 0.001 0.000 0.276 92 K C -0.339 176.332 176.600 0.120 0.000 0.932 92 K CA -0.162 56.181 56.287 0.094 0.000 0.758 92 K CB -1.563 30.968 32.500 0.051 0.000 1.500 92 K HN 0.059 nan 8.250 nan 0.000 0.448 93 V N 1.093 121.122 119.914 0.192 0.000 2.843 93 V HA 0.068 4.189 4.120 0.001 0.000 0.305 93 V C 1.312 177.535 176.094 0.215 0.000 1.065 93 V CA 0.267 62.685 62.300 0.196 0.000 1.116 93 V CB 1.343 33.335 31.823 0.282 0.000 0.968 93 V HN 0.593 nan 8.190 nan 0.000 0.487 94 T N 0.747 115.399 114.554 0.162 0.000 2.943 94 T HA 0.256 4.606 4.350 0.001 0.000 0.284 94 T C 0.621 175.425 174.700 0.172 0.000 1.015 94 T CA -0.585 61.622 62.100 0.179 0.000 1.042 94 T CB 1.296 70.226 68.868 0.104 0.000 1.055 94 T HN 0.634 nan 8.240 nan 0.000 0.500 95 Q N 0.261 120.226 119.800 0.276 0.000 2.592 95 Q HA -0.154 4.186 4.340 0.001 0.000 0.219 95 Q C 1.439 177.475 176.000 0.060 0.000 0.984 95 Q CA 1.251 57.207 55.803 0.256 0.000 0.911 95 Q CB -0.486 28.430 28.738 0.296 0.000 0.962 95 Q HN 0.873 nan 8.270 nan 0.000 0.532 96 A N -0.488 122.356 122.820 0.040 0.000 1.964 96 A HA 0.075 4.395 4.320 0.001 0.000 0.198 96 A C 1.449 179.039 177.584 0.009 0.000 1.599 96 A CA -0.015 52.036 52.037 0.022 0.000 0.968 96 A CB 0.047 19.067 19.000 0.033 0.000 1.029 96 A HN 0.297 nan 8.150 nan 0.000 0.508 97 N N 0.857 119.569 118.700 0.019 0.000 2.520 97 N HA -0.072 4.669 4.740 0.001 0.000 0.185 97 N C 1.653 177.173 175.510 0.018 0.000 1.068 97 N CA 1.068 54.131 53.050 0.022 0.000 0.911 97 N CB -0.075 38.432 38.487 0.033 0.000 0.961 97 N HN 0.250 nan 8.380 nan 0.000 0.446 98 V N 1.778 121.678 119.914 -0.023 0.000 2.219 98 V HA -0.312 3.809 4.120 0.001 0.000 0.248 98 V C 2.603 178.712 176.094 0.025 0.000 1.053 98 V CA 2.346 64.620 62.300 -0.043 0.000 1.009 98 V CB -1.038 30.578 31.823 -0.344 0.000 0.636 98 V HN 0.439 nan 8.190 nan 0.000 0.445 99 S N 0.460 116.166 115.700 0.011 0.000 2.374 99 S HA -0.355 4.115 4.470 0.001 0.000 0.227 99 S C 1.899 176.546 174.600 0.078 0.000 1.037 99 S CA 2.187 60.429 58.200 0.071 0.000 1.024 99 S CB -1.181 62.058 63.200 0.064 0.000 0.861 99 S HN 0.747 nan 8.310 nan 0.000 0.456 100 N N 1.155 119.885 118.700 0.051 0.000 2.166 100 N HA -0.128 4.612 4.740 0.001 0.000 0.186 100 N C 1.696 177.231 175.510 0.042 0.000 1.019 100 N CA 1.587 54.663 53.050 0.044 0.000 0.856 100 N CB -0.251 38.253 38.487 0.028 0.000 0.993 100 N HN 0.395 nan 8.380 nan 0.000 0.426 101 V N 1.932 121.870 119.914 0.040 0.000 2.237 101 V HA -0.226 3.895 4.120 0.001 0.000 0.245 101 V C 2.532 178.636 176.094 0.017 0.000 1.046 101 V CA 1.402 63.709 62.300 0.011 0.000 1.007 101 V CB -0.596 31.226 31.823 -0.001 0.000 0.638 101 V HN 0.337 nan 8.190 nan 0.000 0.445 102 L N 1.009 122.280 121.223 0.080 0.000 2.131 102 L HA -0.140 4.200 4.340 0.001 0.000 0.210 102 L C 2.529 179.464 176.870 0.109 0.000 1.092 102 L CA 1.764 56.671 54.840 0.111 0.000 0.759 102 L CB -0.688 41.509 42.059 0.230 0.000 0.903 102 L HN 0.583 nan 8.230 nan 0.000 0.435 103 S N -0.703 115.066 115.700 0.115 0.000 2.555 103 S HA -0.101 4.369 4.470 0.001 0.000 0.230 103 S C 1.106 175.762 174.600 0.094 0.000 0.978 103 S CA -0.176 58.103 58.200 0.131 0.000 0.934 103 S CB -0.310 62.962 63.200 0.120 0.000 0.766 103 S HN 0.203 nan 8.310 nan 0.000 0.533 104 R N 1.920 122.455 120.500 0.057 0.000 2.522 104 R HA 0.297 4.637 4.340 0.001 0.000 0.284 104 R C -1.001 175.324 176.300 0.041 0.000 1.032 104 R CA -0.077 56.042 56.100 0.031 0.000 1.049 104 R CB 0.143 30.439 30.300 -0.006 0.000 0.956 104 R HN 0.146 nan 8.270 nan 0.000 0.422 105 V N 6.964 126.903 119.914 0.042 0.000 2.406 105 V HA 0.305 4.425 4.120 0.001 0.000 0.272 105 V C 0.000 176.107 176.094 0.021 0.000 1.043 105 V CA -0.329 62.001 62.300 0.050 0.000 0.915 105 V CB 1.107 32.965 31.823 0.057 0.000 0.988 105 V HN 0.679 nan 8.190 nan 0.000 0.466 106 V N 2.530 122.453 119.914 0.016 0.000 3.103 106 V HA 0.732 4.853 4.120 0.001 0.000 0.318 106 V C 0.081 176.174 176.094 -0.003 0.000 1.114 106 V CA -0.773 61.511 62.300 -0.027 0.000 1.020 106 V CB 2.046 33.815 31.823 -0.091 0.000 1.085 106 V HN 0.694 nan 8.190 nan 0.000 0.446 107 S N 0.604 116.294 115.700 -0.018 0.000 2.430 107 S HA 0.467 4.937 4.470 0.001 0.000 0.289 107 S C 0.840 175.447 174.600 0.012 0.000 1.143 107 S CA -0.652 57.557 58.200 0.015 0.000 1.067 107 S CB -0.030 63.207 63.200 0.061 0.000 0.964 107 S HN 0.644 nan 8.310 nan 0.000 0.485 108 I N 5.042 125.623 120.570 0.018 0.000 2.286 108 I HA -0.158 4.013 4.170 0.001 0.000 0.248 108 I C 2.580 178.721 176.117 0.041 0.000 1.115 108 I CA 0.976 62.296 61.300 0.033 0.000 1.392 108 I CB -0.196 37.878 38.000 0.124 0.000 1.065 108 I HN 0.658 nan 8.210 nan 0.000 0.418 109 R N -0.317 120.175 120.500 -0.014 0.000 2.096 109 R HA -0.223 4.118 4.340 0.001 0.000 0.235 109 R C 2.257 178.680 176.300 0.205 0.000 1.127 109 R CA 1.638 57.747 56.100 0.014 0.000 0.968 109 R CB -0.661 29.192 30.300 -0.745 0.000 0.861 109 R HN 0.493 nan 8.270 nan 0.000 0.440 110 H N 0.598 119.693 119.070 0.042 0.000 2.357 110 H HA -0.000 4.556 4.556 0.001 0.000 0.301 110 H C 2.025 177.351 175.328 -0.004 0.000 1.082 110 H CA 1.243 57.325 56.048 0.057 0.000 1.342 110 H CB 0.151 29.924 29.762 0.019 0.000 1.389 110 H HN 0.056 nan 8.280 nan 0.000 0.511 111 L N 0.191 121.499 121.223 0.142 0.000 2.056 111 L HA -0.134 4.207 4.340 0.001 0.000 0.207 111 L C 2.548 179.396 176.870 -0.037 0.000 1.078 111 L CA 1.717 56.556 54.840 -0.002 0.000 0.749 111 L CB -0.451 41.515 42.059 -0.156 0.000 0.901 111 L HN 0.485 nan 8.230 nan 0.000 0.433 112 E N 0.330 120.507 120.200 -0.039 0.000 2.106 112 E HA -0.217 4.133 4.350 0.001 0.000 0.192 112 E C 1.923 178.437 176.600 -0.143 0.000 0.984 112 E CA 0.995 57.312 56.400 -0.137 0.000 0.806 112 E CB 0.116 29.649 29.700 -0.278 0.000 0.750 112 E HN 0.336 nan 8.360 nan 0.000 0.458 113 N N 0.463 119.150 118.700 -0.022 0.000 2.244 113 N HA -0.103 4.637 4.740 0.001 0.000 0.183 113 N C 1.824 177.305 175.510 -0.049 0.000 1.016 113 N CA 0.764 53.815 53.050 0.002 0.000 0.866 113 N CB -0.097 38.427 38.487 0.062 0.000 0.980 113 N HN 0.267 nan 8.380 nan 0.000 0.430 114 L N -0.012 121.192 121.223 -0.033 0.000 2.093 114 L HA -0.098 4.243 4.340 0.001 0.000 0.208 114 L C 2.076 178.927 176.870 -0.033 0.000 1.085 114 L CA 0.628 55.452 54.840 -0.028 0.000 0.755 114 L CB -0.268 41.799 42.059 0.012 0.000 0.904 114 L HN -0.020 nan 8.230 nan 0.000 0.435 115 V N 0.158 120.044 119.914 -0.047 0.000 2.427 115 V HA -0.284 3.837 4.120 0.001 0.000 0.248 115 V C 2.289 178.370 176.094 -0.022 0.000 1.051 115 V CA 1.655 63.929 62.300 -0.042 0.000 1.048 115 V CB -0.279 31.509 31.823 -0.058 0.000 0.666 115 V HN 0.331 nan 8.190 nan 0.000 0.456 116 I N -0.613 119.937 120.570 -0.033 0.000 2.361 116 I HA -0.234 3.937 4.170 0.001 0.000 0.251 116 I C 2.758 178.885 176.117 0.018 0.000 1.133 116 I CA 1.476 62.770 61.300 -0.009 0.000 1.413 116 I CB -0.364 37.627 38.000 -0.014 0.000 1.073 116 I HN 0.245 nan 8.210 nan 0.000 0.424 117 R N 0.781 121.288 120.500 0.012 0.000 2.057 117 R HA -0.162 4.179 4.340 0.001 0.000 0.229 117 R C 2.372 178.712 176.300 0.066 0.000 1.136 117 R CA 1.240 57.361 56.100 0.035 0.000 0.952 117 R CB -0.405 29.900 30.300 0.008 0.000 0.848 117 R HN 0.260 nan 8.270 nan 0.000 0.430 118 K N 1.598 122.024 120.400 0.044 0.000 2.089 118 K HA -0.215 4.106 4.320 0.001 0.000 0.210 118 K C 1.242 177.925 176.600 0.138 0.000 1.048 118 K CA 1.934 58.251 56.287 0.049 0.000 0.926 118 K CB -0.011 32.484 32.500 -0.009 0.000 0.714 118 K HN 0.272 nan 8.250 nan 0.000 0.448 119 E N 0.403 120.680 120.200 0.130 0.000 2.502 119 E HA -0.046 4.305 4.350 0.001 0.000 0.194 119 E C 0.014 176.735 176.600 0.202 0.000 1.062 119 E CA -0.215 56.303 56.400 0.196 0.000 0.867 119 E CB -0.018 29.740 29.700 0.095 0.000 0.888 119 E HN 0.213 nan 8.360 nan 0.000 0.510 120 N N 1.917 120.691 118.700 0.123 0.000 2.419 120 N HA 0.045 4.786 4.740 0.001 0.000 0.264 120 N C -1.717 173.611 175.510 -0.305 0.000 1.031 120 N CA -2.296 50.725 53.050 -0.048 0.000 0.951 120 N CB 1.280 39.760 38.487 -0.011 0.000 1.101 120 N HN -0.191 nan 8.380 nan 0.000 0.488 121 P HA -0.125 nan 4.420 nan 0.000 0.225 121 P C 0.438 177.449 177.300 -0.481 0.000 1.148 121 P CA 1.218 63.463 63.100 -1.426 0.000 0.779 121 P CB 0.531 31.577 31.700 -1.090 0.000 0.780 122 Q N -0.767 118.905 119.800 -0.212 0.000 2.331 122 Q HA 0.006 4.347 4.340 0.001 0.000 0.203 122 Q C 1.043 177.075 176.000 0.052 0.000 0.944 122 Q CA 0.201 55.984 55.803 -0.033 0.000 0.892 122 Q CB -0.001 28.720 28.738 -0.029 0.000 0.983 122 Q HN 0.315 nan 8.270 nan 0.000 0.482 123 D N 0.746 121.174 120.400 0.047 0.000 2.350 123 D HA -0.009 4.632 4.640 0.001 0.000 0.249 123 D C 0.717 177.129 176.300 0.187 0.000 1.119 123 D CA -0.018 54.050 54.000 0.112 0.000 0.886 123 D CB 1.200 42.062 40.800 0.102 0.000 1.195 123 D HN 0.091 nan 8.370 nan 0.000 0.437 124 I N 3.913 124.592 120.570 0.183 0.000 2.454 124 I HA -0.249 3.922 4.170 0.001 0.000 0.254 124 I C 1.876 178.105 176.117 0.187 0.000 1.156 124 I CA 0.794 62.221 61.300 0.213 0.000 1.433 124 I CB 0.213 38.298 38.000 0.142 0.000 1.082 124 I HN 0.500 nan 8.210 nan 0.000 0.432 125 L N -0.254 121.049 121.223 0.134 0.000 2.275 125 L HA -0.215 4.126 4.340 0.001 0.000 0.215 125 L C 2.309 179.215 176.870 0.059 0.000 1.119 125 L CA 0.985 55.874 54.840 0.082 0.000 0.790 125 L CB -0.566 41.526 42.059 0.055 0.000 0.919 125 L HN 0.309 nan 8.230 nan 0.000 0.443 126 F N -0.120 119.762 119.950 -0.113 0.000 2.234 126 F HA -0.198 4.329 4.527 0.001 0.000 0.299 126 F C 2.517 178.101 175.800 -0.359 0.000 1.087 126 F CA 1.514 59.350 58.000 -0.273 0.000 1.340 126 F CB 0.011 38.758 39.000 -0.423 0.000 1.031 126 F HN 0.178 nan 8.300 nan 0.000 0.500 127 H N -2.315 116.872 119.070 0.194 0.000 2.595 127 H HA 0.224 4.781 4.556 0.001 0.000 0.265 127 H C 0.652 175.996 175.328 0.027 0.000 0.953 127 H CA 0.599 56.709 56.048 0.103 0.000 1.197 127 H CB 0.191 30.045 29.762 0.153 0.000 1.438 127 H HN 0.058 nan 8.280 nan 0.000 0.531 128 S N 1.171 116.937 115.700 0.109 0.000 2.505 128 S HA 0.172 4.643 4.470 0.001 0.000 0.280 128 S C 1.128 175.731 174.600 0.006 0.000 1.197 128 S CA -0.580 57.655 58.200 0.058 0.000 1.138 128 S CB 0.712 63.952 63.200 0.067 0.000 1.010 128 S HN 0.192 nan 8.310 nan 0.000 0.480 129 K N 2.696 123.084 120.400 -0.020 0.000 2.442 129 K HA -0.069 4.252 4.320 0.001 0.000 0.198 129 K C 1.525 178.109 176.600 -0.026 0.000 1.042 129 K CA 1.253 57.514 56.287 -0.043 0.000 0.958 129 K CB 0.119 32.587 32.500 -0.054 0.000 0.766 129 K HN 0.670 nan 8.250 nan 0.000 0.474 130 D N 0.115 120.509 120.400 -0.010 0.000 2.144 130 D HA -0.090 4.550 4.640 0.001 0.000 0.207 130 D C 1.829 178.128 176.300 -0.003 0.000 0.970 130 D CA 0.729 54.725 54.000 -0.006 0.000 0.853 130 D CB 0.181 40.982 40.800 0.002 0.000 1.007 130 D HN 0.181 nan 8.370 nan 0.000 0.469 131 L N 0.764 121.992 121.223 0.009 0.000 2.131 131 L HA -0.176 4.165 4.340 0.001 0.000 0.210 131 L C 2.647 179.520 176.870 0.006 0.000 1.092 131 L CA 0.408 55.257 54.840 0.015 0.000 0.759 131 L CB -0.270 41.809 42.059 0.034 0.000 0.903 131 L HN 0.148 nan 8.230 nan 0.000 0.435 132 L N -0.395 120.825 121.223 -0.005 0.000 2.046 132 L HA -0.216 4.125 4.340 0.001 0.000 0.208 132 L C 2.253 179.105 176.870 -0.030 0.000 1.077 132 L CA 1.758 56.586 54.840 -0.019 0.000 0.747 132 L CB -0.326 41.711 42.059 -0.037 0.000 0.896 132 L HN 0.115 nan 8.230 nan 0.000 0.432 133 L N -0.938 120.266 121.223 -0.033 0.000 2.027 133 L HA -0.216 4.125 4.340 0.001 0.000 0.206 133 L C 2.602 179.450 176.870 -0.038 0.000 1.074 133 L CA 1.397 56.212 54.840 -0.042 0.000 0.745 133 L CB -0.557 41.479 42.059 -0.039 0.000 0.898 133 L HN 0.199 nan 8.230 nan 0.000 0.433 134 K N -0.217 120.169 120.400 -0.023 0.000 2.063 134 K HA -0.150 4.170 4.320 0.001 0.000 0.208 134 K C 2.295 178.885 176.600 -0.017 0.000 1.048 134 K CA 1.670 57.947 56.287 -0.017 0.000 0.928 134 K CB -0.076 32.422 32.500 -0.003 0.000 0.713 134 K HN 0.105 nan 8.250 nan 0.000 0.442 135 S N -0.330 115.365 115.700 -0.008 0.000 2.383 135 S HA -0.111 4.360 4.470 0.001 0.000 0.227 135 S C 1.851 176.444 174.600 -0.012 0.000 1.026 135 S CA 1.667 59.871 58.200 0.007 0.000 0.981 135 S CB -0.228 62.981 63.200 0.016 0.000 0.818 135 S HN 0.392 nan 8.310 nan 0.000 0.472 136 T N 2.806 117.334 114.554 -0.043 0.000 2.770 136 T HA 0.119 4.470 4.350 0.001 0.000 0.263 136 T C 1.805 176.436 174.700 -0.115 0.000 1.039 136 T CA 0.769 62.819 62.100 -0.083 0.000 1.142 136 T CB -0.420 68.391 68.868 -0.095 0.000 0.868 136 T HN 0.226 nan 8.240 nan 0.000 0.435 137 L N 0.553 121.719 121.223 -0.094 0.000 2.043 137 L HA -0.107 4.234 4.340 0.001 0.000 0.212 137 L C 2.474 179.283 176.870 -0.102 0.000 1.075 137 L CA 1.310 56.091 54.840 -0.098 0.000 0.752 137 L CB -0.712 41.304 42.059 -0.071 0.000 0.891 137 L HN 0.276 nan 8.230 nan 0.000 0.432 138 I N -0.124 120.393 120.570 -0.089 0.000 2.208 138 I HA -0.302 3.869 4.170 0.001 0.000 0.245 138 I C 2.797 178.810 176.117 -0.174 0.000 1.097 138 I CA 1.238 62.481 61.300 -0.094 0.000 1.363 138 I CB -0.479 37.488 38.000 -0.056 0.000 1.051 138 I HN 0.219 nan 8.210 nan 0.000 0.413 139 A N 1.265 123.928 122.820 -0.261 0.000 1.933 139 A HA -0.134 4.187 4.320 0.001 0.000 0.218 139 A C 2.089 179.504 177.584 -0.283 0.000 1.175 139 A CA 1.594 53.361 52.037 -0.450 0.000 0.628 139 A CB -0.778 17.930 19.000 -0.486 0.000 0.814 139 A HN 0.644 nan 8.150 nan 0.000 0.444 140 I N -4.169 116.279 120.570 -0.204 0.000 3.855 140 I HA 0.483 4.653 4.170 0.001 0.000 0.327 140 I C 0.904 176.948 176.117 -0.122 0.000 1.359 140 I CA 0.229 61.430 61.300 -0.166 0.000 1.142 140 I CB -0.577 37.313 38.000 -0.184 0.000 1.041 140 I HN 0.285 nan 8.210 nan 0.000 0.403 141 G N 2.673 111.407 108.800 -0.110 0.000 2.359 141 G HA2 -0.221 3.740 3.960 0.001 0.000 0.298 141 G HA3 -0.221 3.740 3.960 0.001 0.000 0.298 141 G C 0.120 174.981 174.900 -0.065 0.000 1.030 141 G CA 0.181 45.237 45.100 -0.073 0.000 1.149 141 G HN 0.596 nan 8.290 nan 0.000 0.512 142 Q N -0.576 119.182 119.800 -0.070 0.000 2.074 142 Q HA 0.394 4.735 4.340 0.001 0.000 0.265 142 Q C 0.057 176.028 176.000 -0.048 0.000 0.855 142 Q CA 0.475 56.242 55.803 -0.061 0.000 1.083 142 Q CB 1.098 29.788 28.738 -0.081 0.000 1.260 142 Q HN 0.759 nan 8.270 nan 0.000 0.427 143 S N -0.109 115.567 115.700 -0.041 0.000 2.562 143 S HA 0.374 4.845 4.470 0.001 0.000 0.274 143 S C 0.416 175.004 174.600 -0.020 0.000 1.160 143 S CA -0.441 57.742 58.200 -0.030 0.000 0.933 143 S CB 0.943 64.122 63.200 -0.034 0.000 1.100 143 S HN -0.068 nan 8.310 nan 0.000 0.468 144 K N 1.995 122.388 120.400 -0.011 0.000 2.155 144 K HA 0.060 4.381 4.320 0.001 0.000 0.203 144 K C 0.796 177.395 176.600 -0.001 0.000 1.052 144 K CA 0.485 56.770 56.287 -0.003 0.000 0.948 144 K CB -0.343 32.157 32.500 0.001 0.000 0.728 144 K HN 0.764 nan 8.250 nan 0.000 0.448 145 E N 0.893 121.092 120.200 -0.001 0.000 2.459 145 E HA -0.080 4.271 4.350 0.001 0.000 0.264 145 E C -0.385 176.218 176.600 0.004 0.000 1.055 145 E CA 0.049 56.451 56.400 0.004 0.000 0.957 145 E CB 0.473 30.175 29.700 0.003 0.000 0.952 145 E HN -0.091 nan 8.360 nan 0.000 0.448 146 I N 2.924 123.501 120.570 0.012 0.000 2.437 146 I HA 0.079 4.250 4.170 0.001 0.000 0.298 146 I C 0.414 176.546 176.117 0.027 0.000 0.984 146 I CA -0.236 61.073 61.300 0.015 0.000 1.214 146 I CB 1.301 39.311 38.000 0.017 0.000 1.365 146 I HN 0.672 nan 8.210 nan 0.000 0.469 147 E N 4.410 124.630 120.200 0.033 0.000 2.351 147 E HA 0.179 4.530 4.350 0.001 0.000 0.266 147 E C -0.493 176.145 176.600 0.064 0.000 1.031 147 E CA -0.076 56.355 56.400 0.051 0.000 0.911 147 E CB 0.674 30.418 29.700 0.075 0.000 0.986 147 E HN 0.757 nan 8.360 nan 0.000 0.446 148 T N 0.624 115.222 114.554 0.074 0.000 2.888 148 T HA 0.243 4.593 4.350 0.001 0.000 0.288 148 T C 1.198 175.983 174.700 0.141 0.000 1.063 148 T CA -0.187 61.976 62.100 0.105 0.000 1.010 148 T CB 1.347 70.264 68.868 0.083 0.000 1.214 148 T HN 0.367 nan 8.240 nan 0.000 0.533 149 T N 1.164 115.844 114.554 0.210 0.000 2.592 149 T HA -0.173 4.178 4.350 0.001 0.000 0.267 149 T C 1.822 176.684 174.700 0.270 0.000 1.060 149 T CA 2.016 64.319 62.100 0.338 0.000 1.167 149 T CB -0.643 68.390 68.868 0.274 0.000 0.863 149 T HN 0.553 nan 8.240 nan 0.000 0.431 150 I N 1.828 122.499 120.570 0.168 0.000 2.185 150 I HA -0.181 3.990 4.170 0.001 0.000 0.246 150 I C 2.177 178.349 176.117 0.093 0.000 1.088 150 I CA 1.891 63.267 61.300 0.127 0.000 1.347 150 I CB -0.608 37.441 38.000 0.083 0.000 1.041 150 I HN 0.458 nan 8.210 nan 0.000 0.415 151 T N -1.430 113.165 114.554 0.069 0.000 3.186 151 T HA 0.597 4.948 4.350 0.001 0.000 0.257 151 T C 0.689 175.390 174.700 0.001 0.000 1.029 151 T CA 0.058 62.180 62.100 0.037 0.000 0.916 151 T CB -0.700 68.191 68.868 0.038 0.000 1.041 151 T HN 0.347 nan 8.240 nan 0.000 0.562 152 A N 2.276 125.064 122.820 -0.054 0.000 2.406 152 A HA 0.302 4.622 4.320 0.001 0.000 0.243 152 A C 1.517 178.850 177.584 -0.420 0.000 1.082 152 A CA -0.234 51.648 52.037 -0.257 0.000 0.786 152 A CB 0.260 19.001 19.000 -0.432 0.000 1.029 152 A HN 0.647 nan 8.150 nan 0.000 0.495 153 E N 1.161 121.001 120.200 -0.600 0.000 2.338 153 E HA 0.282 4.633 4.350 0.001 0.000 0.197 153 E C 0.980 177.246 176.600 -0.557 0.000 1.007 153 E CA 0.449 56.458 56.400 -0.653 0.000 0.849 153 E CB -0.438 28.624 29.700 -1.064 0.000 0.774 153 E HN 1.657 nan 8.360 nan 0.000 0.506 154 G N 0.073 108.303 108.800 -0.950 0.000 2.545 154 G HA2 0.145 4.106 3.960 0.001 0.000 0.216 154 G HA3 0.145 4.106 3.960 0.001 0.000 0.216 154 G C 0.365 174.989 174.900 -0.459 0.000 1.314 154 G CA -0.407 44.153 45.100 -0.900 0.000 0.906 154 G HN 1.155 nan 8.290 nan 0.000 0.563 155 G N -1.248 107.574 108.800 0.036 0.000 2.297 155 G HA2 0.455 4.416 3.960 0.001 0.000 0.209 155 G HA3 0.455 4.416 3.960 0.001 0.000 0.209 155 G C -0.528 174.570 174.900 0.330 0.000 1.267 155 G CA 0.798 45.993 45.100 0.158 0.000 1.127 155 G HN 1.526 nan 8.290 nan 0.000 0.498 156 E N 0.226 120.569 120.200 0.239 0.000 2.109 156 E HA 0.508 4.859 4.350 0.001 0.000 0.278 156 E C 0.151 176.828 176.600 0.127 0.000 0.954 156 E CA -0.682 55.819 56.400 0.168 0.000 0.779 156 E CB 0.591 30.345 29.700 0.089 0.000 1.093 156 E HN 0.406 nan 8.360 nan 0.000 0.401 157 I N 5.262 125.830 120.570 -0.003 0.000 2.587 157 I HA -0.066 4.104 4.170 0.001 0.000 0.284 157 I C 1.155 177.224 176.117 -0.080 0.000 1.134 157 I CA 0.090 61.263 61.300 -0.213 0.000 1.410 157 I CB 0.628 38.408 38.000 -0.367 0.000 1.392 157 I HN 0.478 nan 8.210 nan 0.000 0.545 158 V N 4.125 124.023 119.914 -0.026 0.000 3.477 158 V HA 0.417 4.538 4.120 0.001 0.000 0.297 158 V C -0.224 175.955 176.094 0.141 0.000 1.433 158 V CA -0.246 62.098 62.300 0.075 0.000 1.052 158 V CB -0.098 31.829 31.823 0.174 0.000 0.895 158 V HN 0.580 nan 8.190 nan 0.000 0.438 159 F N 0.750 120.621 119.950 -0.133 0.000 2.669 159 F HA 0.652 5.180 4.527 0.002 0.000 0.315 159 F C -1.351 174.348 175.800 -0.169 0.000 1.109 159 F CA -0.568 57.358 58.000 -0.124 0.000 1.028 159 F CB 1.636 40.568 39.000 -0.114 0.000 1.287 159 F HN 0.096 nan 8.300 nan 0.000 0.452 160 Q N 4.599 123.731 119.800 -1.113 0.000 2.289 160 Q HA 0.441 4.782 4.340 0.001 0.000 0.270 160 Q C -1.870 173.549 176.000 -0.969 0.000 1.038 160 Q CA -0.699 54.600 55.803 -0.839 0.000 0.812 160 Q CB 1.940 30.391 28.738 -0.478 0.000 1.300 160 Q HN 0.760 nan 8.270 nan 0.000 0.427 161 N N 0.671 119.002 118.700 -0.615 0.000 3.061 161 N HA 0.602 5.343 4.740 0.001 0.000 0.346 161 N C -0.373 174.925 175.510 -0.352 0.000 1.392 161 N CA 0.339 53.137 53.050 -0.419 0.000 0.762 161 N CB 1.500 39.934 38.487 -0.087 0.000 1.367 161 N HN 0.598 nan 8.380 nan 0.000 0.607 162 A N -0.913 121.630 122.820 -0.462 0.000 2.220 162 A HA 0.438 4.759 4.320 0.001 0.000 0.211 162 A C 1.263 178.640 177.584 -0.346 0.000 1.176 162 A CA 1.186 52.980 52.037 -0.405 0.000 0.834 162 A CB -0.291 18.400 19.000 -0.514 0.000 0.868 162 A HN 0.563 nan 8.150 nan 0.000 0.488 163 A N -1.127 121.425 122.820 -0.446 0.000 2.013 163 A HA 0.632 4.952 4.320 0.001 0.000 0.204 163 A C 0.326 177.467 177.584 -0.738 0.000 1.262 163 A CA 0.268 51.928 52.037 -0.628 0.000 0.800 163 A CB 0.193 18.650 19.000 -0.905 0.000 0.909 163 A HN 0.331 nan 8.150 nan 0.000 0.472 164 F N -1.018 118.924 119.950 -0.014 0.000 2.593 164 F HA 0.644 5.172 4.527 0.001 0.000 0.320 164 F C -0.076 175.682 175.800 -0.070 0.000 1.060 164 F CA -0.747 57.272 58.000 0.031 0.000 0.940 164 F CB 2.022 41.089 39.000 0.111 0.000 1.268 164 F HN -0.276 nan 8.300 nan 0.000 0.475 165 T N 2.348 116.993 114.554 0.153 0.000 2.881 165 T HA 0.390 4.740 4.350 0.001 0.000 0.291 165 T C -0.887 173.715 174.700 -0.163 0.000 0.990 165 T CA -0.469 61.539 62.100 -0.153 0.000 0.976 165 T CB 1.197 69.865 68.868 -0.332 0.000 0.970 165 T HN 0.574 nan 8.240 nan 0.000 0.438 166 M N 3.866 123.366 119.600 -0.167 0.000 2.157 166 M HA 0.524 5.004 4.480 0.001 0.000 0.354 166 M C -1.691 174.494 176.300 -0.190 0.000 1.170 166 M CA -0.536 54.716 55.300 -0.079 0.000 1.060 166 M CB 0.832 33.422 32.600 -0.017 0.000 1.615 166 M HN 0.608 nan 8.290 nan 0.000 0.460 167 W N 4.092 125.408 121.300 0.026 0.000 2.627 167 W HA 0.493 5.154 4.660 0.001 0.000 0.339 167 W C -0.564 175.945 176.519 -0.018 0.000 1.058 167 W CA -0.730 56.616 57.345 0.003 0.000 1.223 167 W CB 0.790 30.226 29.460 -0.040 0.000 1.389 167 W HN 0.426 nan 8.180 nan 0.000 0.541 168 K N 3.311 123.809 120.400 0.164 0.000 2.253 168 K HA 0.438 4.759 4.320 0.001 0.000 0.277 168 K C -0.664 175.794 176.600 -0.237 0.000 1.053 168 K CA -0.470 55.692 56.287 -0.209 0.000 0.892 168 K CB 0.438 32.844 32.500 -0.157 0.000 1.102 168 K HN 0.595 nan 8.250 nan 0.000 0.469 169 L N 4.403 125.367 121.223 -0.431 0.000 2.462 169 L HA 0.065 4.405 4.340 0.001 0.000 0.272 169 L C 1.316 177.957 176.870 -0.382 0.000 1.166 169 L CA -0.154 54.368 54.840 -0.530 0.000 0.880 169 L CB 0.734 42.239 42.059 -0.924 0.000 1.142 169 L HN 0.788 nan 8.230 nan 0.000 0.473 170 T N -1.750 112.672 114.554 -0.221 0.000 3.273 170 T HA 0.091 4.442 4.350 0.001 0.000 0.254 170 T C 1.270 175.964 174.700 -0.011 0.000 1.002 170 T CA -0.225 61.857 62.100 -0.031 0.000 0.913 170 T CB -0.482 68.442 68.868 0.092 0.000 1.056 170 T HN 0.475 nan 8.240 nan 0.000 0.576 171 Y N 0.727 120.880 120.300 -0.244 0.000 2.283 171 Y HA -0.175 4.376 4.550 0.001 0.000 0.285 171 Y C 2.210 177.915 175.900 -0.324 0.000 1.176 171 Y CA 0.444 58.186 58.100 -0.597 0.000 1.229 171 Y CB -0.453 37.762 38.460 -0.408 0.000 0.975 171 Y HN 0.317 nan 8.280 nan 0.000 0.537 172 L N -0.008 121.265 121.223 0.082 0.000 2.056 172 L HA -0.194 4.146 4.340 0.001 0.000 0.207 172 L C 1.983 178.913 176.870 0.101 0.000 1.078 172 L CA 1.534 56.426 54.840 0.086 0.000 0.749 172 L CB -0.422 41.719 42.059 0.137 0.000 0.901 172 L HN 0.299 nan 8.230 nan 0.000 0.433 173 E N -1.666 118.616 120.200 0.138 0.000 2.463 173 E HA -0.021 4.330 4.350 0.001 0.000 0.191 173 E C 0.296 177.041 176.600 0.241 0.000 1.083 173 E CA -0.020 56.475 56.400 0.158 0.000 0.872 173 E CB -0.362 29.418 29.700 0.133 0.000 0.966 173 E HN 0.428 nan 8.360 nan 0.000 0.491 174 H N 0.615 119.731 119.070 0.077 0.000 2.690 174 H HA 0.031 4.587 4.556 0.001 0.000 0.365 174 H C 0.709 176.066 175.328 0.048 0.000 1.142 174 H CA -0.011 56.077 56.048 0.066 0.000 1.417 174 H CB 1.422 31.223 29.762 0.064 0.000 1.446 174 H HN 0.240 nan 8.280 nan 0.000 0.599 175 Q N 2.183 122.048 119.800 0.108 0.000 2.200 175 Q HA -0.082 4.259 4.340 0.001 0.000 0.197 175 Q C 1.702 177.753 176.000 0.087 0.000 0.953 175 Q CA 0.313 56.160 55.803 0.074 0.000 0.851 175 Q CB 0.250 29.015 28.738 0.044 0.000 0.938 175 Q HN 0.572 nan 8.270 nan 0.000 0.488 176 L N 0.475 121.758 121.223 0.099 0.000 1.988 176 L HA 0.076 4.417 4.340 0.001 0.000 0.207 176 L C 0.966 177.918 176.870 0.137 0.000 1.071 176 L CA 1.852 56.781 54.840 0.148 0.000 0.744 176 L CB 0.064 42.228 42.059 0.175 0.000 0.893 176 L HN 0.375 nan 8.230 nan 0.000 0.433 177 M N 0.668 120.347 119.600 0.133 0.000 2.542 177 M HA 0.325 4.806 4.480 0.001 0.000 0.273 177 M C -2.649 173.673 176.300 0.037 0.000 1.296 177 M CA -1.626 53.720 55.300 0.078 0.000 0.631 177 M CB 0.983 33.622 32.600 0.065 0.000 1.747 177 M HN -0.075 nan 8.290 nan 0.000 0.378 178 P HA 0.155 nan 4.420 nan 0.000 0.273 178 P C -0.500 176.734 177.300 -0.111 0.000 1.250 178 P CA -0.341 62.754 63.100 -0.008 0.000 0.793 178 P CB 0.967 32.700 31.700 0.056 0.000 1.011 179 I N 1.742 122.195 120.570 -0.196 0.000 2.496 179 I HA 0.029 4.199 4.170 0.001 0.000 0.285 179 I C 1.921 177.963 176.117 -0.125 0.000 1.080 179 I CA 0.014 61.144 61.300 -0.282 0.000 1.404 179 I CB 0.404 38.031 38.000 -0.623 0.000 1.403 179 I HN 0.369 nan 8.210 nan 0.000 0.539 180 L N 3.524 124.694 121.223 -0.088 0.000 2.249 180 L HA -0.009 4.331 4.340 0.001 0.000 0.207 180 L C 0.814 177.685 176.870 0.002 0.000 1.090 180 L CA 0.409 55.232 54.840 -0.028 0.000 0.802 180 L CB -0.220 41.826 42.059 -0.021 0.000 0.947 180 L HN 0.576 nan 8.230 nan 0.000 0.453 181 D N 1.037 121.440 120.400 0.006 0.000 2.385 181 D HA -0.077 4.564 4.640 0.001 0.000 0.260 181 D C 1.126 177.493 176.300 0.112 0.000 1.326 181 D CA 0.152 54.190 54.000 0.062 0.000 1.023 181 D CB 0.699 41.552 40.800 0.089 0.000 1.083 181 D HN 0.061 nan 8.370 nan 0.000 0.517 182 Q N 2.280 122.131 119.800 0.086 0.000 2.515 182 Q HA -0.160 4.181 4.340 0.001 0.000 0.215 182 Q C 0.844 176.914 176.000 0.117 0.000 0.983 182 Q CA 0.574 56.435 55.803 0.097 0.000 0.905 182 Q CB -0.137 28.639 28.738 0.064 0.000 0.961 182 Q HN 0.439 nan 8.270 nan 0.000 0.503 183 N N -0.290 118.486 118.700 0.127 0.000 2.270 183 N HA -0.005 4.735 4.740 0.001 0.000 0.198 183 N C -0.725 174.872 175.510 0.144 0.000 1.117 183 N CA -0.258 52.857 53.050 0.109 0.000 0.845 183 N CB 0.078 38.611 38.487 0.078 0.000 0.980 183 N HN 0.060 nan 8.380 nan 0.000 0.486 184 F N 1.253 121.226 119.950 0.038 0.000 2.471 184 F HA 0.421 4.949 4.527 0.002 0.000 0.353 184 F C -0.209 175.618 175.800 0.045 0.000 1.113 184 F CA -0.090 57.939 58.000 0.048 0.000 1.262 184 F CB 0.393 39.423 39.000 0.050 0.000 1.146 184 F HN -0.124 nan 8.300 nan 0.000 0.578 185 I N 5.125 125.154 120.570 -0.903 0.000 2.685 185 I HA 0.269 4.440 4.170 0.001 0.000 0.289 185 I C -1.249 174.376 176.117 -0.819 0.000 1.292 185 I CA -0.592 60.299 61.300 -0.683 0.000 1.050 185 I CB 2.132 40.096 38.000 -0.061 0.000 1.301 185 I HN 0.597 nan 8.210 nan 0.000 0.425 186 E N 4.519 124.183 120.200 -0.893 0.000 2.372 186 E HA 0.607 4.957 4.350 0.001 0.000 0.279 186 E C -2.053 174.178 176.600 -0.615 0.000 0.946 186 E CA -0.570 55.522 56.400 -0.514 0.000 0.769 186 E CB 2.573 32.066 29.700 -0.346 0.000 1.230 186 E HN 0.420 nan 8.360 nan 0.000 0.442 187 Y N 1.039 121.175 120.300 -0.274 0.000 2.570 187 Y HA 0.495 5.046 4.550 0.002 0.000 0.345 187 Y C -0.369 175.420 175.900 -0.185 0.000 1.014 187 Y CA -0.899 57.039 58.100 -0.270 0.000 1.063 187 Y CB 2.075 40.262 38.460 -0.455 0.000 1.272 187 Y HN 0.314 nan 8.280 nan 0.000 0.477 188 K N 1.137 121.590 120.400 0.088 0.000 2.443 188 K HA 0.746 5.066 4.320 0.001 0.000 0.252 188 K C -2.185 174.564 176.600 0.250 0.000 0.933 188 K CA -0.621 55.726 56.287 0.100 0.000 0.792 188 K CB 1.681 34.199 32.500 0.031 0.000 1.185 188 K HN 0.529 nan 8.250 nan 0.000 0.425 189 V N 3.979 124.024 119.914 0.218 0.000 2.357 189 V HA 0.317 4.437 4.120 0.001 0.000 0.284 189 V C -0.202 176.132 176.094 0.400 0.000 1.018 189 V CA -0.607 61.864 62.300 0.285 0.000 0.841 189 V CB 1.345 33.239 31.823 0.119 0.000 0.991 189 V HN 0.972 nan 8.190 nan 0.000 0.437 190 T N 3.367 118.196 114.554 0.458 0.000 2.929 190 T HA 0.739 5.090 4.350 0.001 0.000 0.284 190 T C -0.557 174.385 174.700 0.402 0.000 1.014 190 T CA -0.776 61.563 62.100 0.398 0.000 1.051 190 T CB 1.608 70.737 68.868 0.434 0.000 1.028 190 T HN 0.151 nan 8.240 nan 0.000 0.485 191 L N 3.306 124.712 121.223 0.306 0.000 2.290 191 L HA 0.340 4.680 4.340 0.001 0.000 0.284 191 L C 1.529 178.459 176.870 0.101 0.000 1.078 191 L CA -0.148 54.812 54.840 0.200 0.000 0.815 191 L CB 0.351 42.502 42.059 0.154 0.000 1.162 191 L HN 0.629 nan 8.230 nan 0.000 0.435 192 N N 1.754 120.458 118.700 0.007 0.000 2.120 192 N HA -0.099 4.642 4.740 0.001 0.000 0.188 192 N C -0.179 175.335 175.510 0.006 0.000 1.024 192 N CA 1.154 54.206 53.050 0.003 0.000 0.852 192 N CB 0.208 38.654 38.487 -0.067 0.000 1.003 192 N HN 0.637 nan 8.380 nan 0.000 0.424 193 E N -0.216 119.971 120.200 -0.021 0.000 2.317 193 E HA 0.156 4.506 4.350 0.001 0.000 0.270 193 E C -1.364 175.239 176.600 0.005 0.000 0.885 193 E CA -0.619 55.779 56.400 -0.003 0.000 0.760 193 E CB 1.912 31.603 29.700 -0.014 0.000 1.227 193 E HN -0.062 nan 8.360 nan 0.000 0.434 194 D N 3.423 123.836 120.400 0.021 0.000 2.517 194 D HA 0.084 4.724 4.640 0.001 0.000 0.220 194 D C -0.802 175.513 176.300 0.025 0.000 1.158 194 D CA 0.270 54.288 54.000 0.030 0.000 0.992 194 D CB -0.094 40.725 40.800 0.033 0.000 1.058 194 D HN 0.474 nan 8.370 nan 0.000 0.516 195 K N 0.866 121.280 120.400 0.023 0.000 2.580 195 K HA 0.564 4.885 4.320 0.001 0.000 0.288 195 K C -2.995 173.622 176.600 0.028 0.000 1.041 195 K CA -1.298 55.003 56.287 0.023 0.000 0.855 195 K CB -0.178 32.330 32.500 0.013 0.000 1.543 195 K HN -0.183 nan 8.250 nan 0.000 0.388 196 P HA 0.196 nan 4.420 nan 0.000 0.267 196 P C -1.040 176.278 177.300 0.029 0.000 1.200 196 P CA 0.028 63.151 63.100 0.037 0.000 0.772 196 P CB 0.317 32.034 31.700 0.029 0.000 0.855 197 I N 1.024 121.625 120.570 0.051 0.000 2.466 197 I HA 0.167 4.338 4.170 0.001 0.000 0.289 197 I C 0.445 176.599 176.117 0.063 0.000 1.026 197 I CA -0.757 60.574 61.300 0.052 0.000 1.078 197 I CB 1.870 39.909 38.000 0.065 0.000 1.249 197 I HN 0.363 nan 8.210 nan 0.000 0.429 198 S N 2.704 118.397 115.700 -0.011 0.000 2.576 198 S HA 0.078 4.549 4.470 0.001 0.000 0.272 198 S C 0.519 175.147 174.600 0.047 0.000 1.352 198 S CA -0.430 57.736 58.200 -0.057 0.000 1.021 198 S CB 1.076 64.114 63.200 -0.270 0.000 0.887 198 S HN 0.560 nan 8.310 nan 0.000 0.542 199 D N 0.781 121.231 120.400 0.083 0.000 2.178 199 D HA -0.078 4.562 4.640 0.001 0.000 0.202 199 D C 1.877 178.293 176.300 0.193 0.000 0.974 199 D CA 0.760 54.884 54.000 0.207 0.000 0.841 199 D CB -0.470 40.457 40.800 0.212 0.000 0.953 199 D HN 0.379 nan 8.370 nan 0.000 0.478 200 V N 0.434 120.396 119.914 0.080 0.000 2.343 200 V HA -0.255 3.866 4.120 0.001 0.000 0.247 200 V C 1.783 177.963 176.094 0.143 0.000 1.051 200 V CA 1.926 64.269 62.300 0.072 0.000 1.036 200 V CB -0.313 31.516 31.823 0.009 0.000 0.654 200 V HN 0.347 nan 8.190 nan 0.000 0.451 201 H N -1.509 117.604 119.070 0.072 0.000 2.423 201 H HA -0.059 4.498 4.556 0.001 0.000 0.297 201 H C 2.251 177.705 175.328 0.210 0.000 1.075 201 H CA 1.182 57.297 56.048 0.111 0.000 1.342 201 H CB 0.274 30.072 29.762 0.060 0.000 1.395 201 H HN 0.390 nan 8.280 nan 0.000 0.530 202 V N 0.982 121.071 119.914 0.292 0.000 2.548 202 V HA -0.180 3.941 4.120 0.001 0.000 0.249 202 V C 2.332 178.257 176.094 -0.281 0.000 1.055 202 V CA 1.405 63.807 62.300 0.169 0.000 1.065 202 V CB -0.217 31.744 31.823 0.231 0.000 0.681 202 V HN 0.322 nan 8.190 nan 0.000 0.462 203 K N 0.201 120.341 120.400 -0.434 0.000 2.097 203 K HA -0.187 4.133 4.320 0.001 0.000 0.205 203 K C 2.072 178.447 176.600 -0.375 0.000 1.050 203 K CA 1.550 57.345 56.287 -0.820 0.000 0.938 203 K CB -0.033 32.192 32.500 -0.457 0.000 0.718 203 K HN 0.552 nan 8.250 nan 0.000 0.442 204 E N 0.564 120.694 120.200 -0.116 0.000 2.077 204 E HA -0.213 4.138 4.350 0.001 0.000 0.193 204 E C 1.989 178.528 176.600 -0.101 0.000 0.989 204 E CA 1.049 57.445 56.400 -0.006 0.000 0.800 204 E CB -0.084 29.717 29.700 0.168 0.000 0.746 204 E HN 0.178 nan 8.360 nan 0.000 0.452 205 L N 0.763 121.909 121.223 -0.129 0.000 2.005 205 L HA -0.143 4.198 4.340 0.001 0.000 0.207 205 L C 2.252 178.831 176.870 -0.485 0.000 1.072 205 L CA 1.447 56.043 54.840 -0.407 0.000 0.744 205 L CB -0.512 41.241 42.059 -0.510 0.000 0.895 205 L HN -0.068 nan 8.230 nan 0.000 0.433 206 V N 0.472 120.135 119.914 -0.419 0.000 2.392 206 V HA -0.314 3.806 4.120 0.001 0.000 0.249 206 V C 2.852 178.799 176.094 -0.246 0.000 1.059 206 V CA 1.572 63.672 62.300 -0.333 0.000 1.051 206 V CB -1.641 29.986 31.823 -0.326 0.000 0.658 206 V HN 0.628 nan 8.190 nan 0.000 0.455 207 A N 0.230 122.900 122.820 -0.250 0.000 1.883 207 A HA -0.306 4.015 4.320 0.001 0.000 0.217 207 A C 2.233 179.744 177.584 -0.120 0.000 1.186 207 A CA 2.285 54.232 52.037 -0.150 0.000 0.624 207 A CB -0.570 18.344 19.000 -0.143 0.000 0.822 207 A HN 0.573 nan 8.150 nan 0.000 0.444 208 E N 0.181 120.226 120.200 -0.259 0.000 2.051 208 E HA -0.133 4.218 4.350 0.001 0.000 0.192 208 E C 1.725 178.251 176.600 -0.123 0.000 0.991 208 E CA 1.413 57.652 56.400 -0.267 0.000 0.799 208 E CB -0.458 28.782 29.700 -0.766 0.000 0.748 208 E HN 0.584 nan 8.360 nan 0.000 0.449 209 L N -0.171 120.934 121.223 -0.196 0.000 2.362 209 L HA -0.031 4.310 4.340 0.001 0.000 0.219 209 L C 2.429 179.287 176.870 -0.021 0.000 1.134 209 L CA 0.871 55.661 54.840 -0.084 0.000 0.807 209 L CB -0.194 41.721 42.059 -0.240 0.000 0.927 209 L HN 0.051 nan 8.230 nan 0.000 0.447 210 R N -1.543 118.948 120.500 -0.015 0.000 2.128 210 R HA -0.064 4.277 4.340 0.001 0.000 0.211 210 R C 2.057 178.376 176.300 0.031 0.000 1.067 210 R CA 0.669 56.783 56.100 0.024 0.000 1.010 210 R CB -0.232 30.099 30.300 0.051 0.000 0.922 210 R HN 0.443 nan 8.270 nan 0.000 0.457 211 W N 1.531 122.754 121.300 -0.128 0.000 2.452 211 W HA -0.118 4.542 4.660 -0.000 0.000 0.313 211 W C 1.605 177.987 176.519 -0.228 0.000 1.176 211 W CA 1.249 58.506 57.345 -0.147 0.000 1.350 211 W CB 0.117 29.492 29.460 -0.142 0.000 1.148 211 W HN 0.015 nan 8.180 nan 0.000 0.498 212 Q N -0.259 119.355 119.800 -0.310 0.000 2.187 212 Q HA -0.108 4.233 4.340 0.001 0.000 0.199 212 Q C -0.011 175.308 176.000 -1.135 0.000 0.957 212 Q CA 1.447 56.788 55.803 -0.769 0.000 0.857 212 Q CB -0.449 27.781 28.738 -0.847 0.000 0.929 212 Q HN 0.383 nan 8.270 nan 0.000 0.453 213 Y N 0.297 120.421 120.300 -0.293 0.000 2.516 213 Y HA 0.256 4.807 4.550 0.001 0.000 0.341 213 Y C 0.839 176.727 175.900 -0.019 0.000 0.912 213 Y CA -0.666 57.288 58.100 -0.243 0.000 1.167 213 Y CB -0.422 37.704 38.460 -0.556 0.000 1.195 213 Y HN 0.144 nan 8.280 nan 0.000 0.610 214 N N 0.932 119.632 118.700 0.000 0.000 2.244 214 N HA -0.177 4.564 4.740 0.001 0.000 0.183 214 N C 0.832 176.410 175.510 0.114 0.000 1.016 214 N CA 1.274 54.338 53.050 0.023 0.000 0.866 214 N CB 0.093 38.529 38.487 -0.085 0.000 0.980 214 N HN 0.387 nan 8.380 nan 0.000 0.430 215 K N -0.726 119.755 120.400 0.134 0.000 2.505 215 K HA 0.143 4.464 4.320 0.001 0.000 0.192 215 K C -0.546 175.988 176.600 -0.109 0.000 1.025 215 K CA 0.062 56.373 56.287 0.040 0.000 1.086 215 K CB 0.033 32.475 32.500 -0.097 0.000 0.840 215 K HN 0.078 nan 8.250 nan 0.000 0.514 216 F N 0.420 120.328 119.950 -0.070 0.000 2.492 216 F HA 0.470 4.997 4.527 0.001 0.000 0.327 216 F C 0.165 175.512 175.800 -0.754 0.000 1.079 216 F CA -1.511 56.271 58.000 -0.364 0.000 0.967 216 F CB 1.313 40.184 39.000 -0.216 0.000 1.169 216 F HN -0.226 nan 8.300 nan 0.000 0.472 217 A N 1.738 123.934 122.820 -1.041 0.000 2.292 217 A HA 0.695 5.015 4.320 0.001 0.000 0.319 217 A C -1.045 176.269 177.584 -0.449 0.000 1.206 217 A CA -0.683 50.702 52.037 -1.086 0.000 0.835 217 A CB 0.600 18.700 19.000 -1.499 0.000 1.164 217 A HN 0.535 nan 8.150 nan 0.000 0.505 218 V N 4.644 124.432 119.914 -0.209 0.000 2.427 218 V HA 0.388 4.509 4.120 0.001 0.000 0.268 218 V C 0.427 176.480 176.094 -0.068 0.000 1.046 218 V CA 0.290 62.518 62.300 -0.120 0.000 0.970 218 V CB -0.672 31.114 31.823 -0.062 0.000 1.001 218 V HN 0.795 nan 8.190 nan 0.000 0.476 219 I N 1.914 122.329 120.570 -0.258 0.000 3.516 219 I HA 0.992 5.163 4.170 0.001 0.000 0.302 219 I C -0.374 175.578 176.117 -0.274 0.000 1.143 219 I CA -0.650 60.303 61.300 -0.579 0.000 1.003 219 I CB 2.586 39.680 38.000 -1.511 0.000 1.347 219 I HN 0.501 nan 8.210 nan 0.000 0.486 220 T N -1.875 112.569 114.554 -0.184 0.000 2.886 220 T HA 0.411 4.762 4.350 0.001 0.000 0.330 220 T C -0.636 174.321 174.700 0.428 0.000 1.488 220 T CA -0.414 61.726 62.100 0.066 0.000 1.054 220 T CB 1.187 70.109 68.868 0.090 0.000 1.348 220 T HN 0.804 nan 8.240 nan 0.000 0.489 221 H N 1.394 120.550 119.070 0.142 0.000 2.551 221 H HA 0.313 4.870 4.556 0.001 0.000 0.271 221 H C 1.667 176.860 175.328 -0.225 0.000 0.984 221 H CA 0.101 56.276 56.048 0.212 0.000 1.164 221 H CB 0.503 30.377 29.762 0.187 0.000 1.437 221 H HN 0.993 nan 8.280 nan 0.000 0.550 222 G N 1.702 110.258 108.800 -0.407 0.000 2.157 222 G HA2 -0.292 3.669 3.960 0.001 0.000 0.248 222 G HA3 -0.292 3.669 3.960 0.001 0.000 0.248 222 G C 0.793 175.377 174.900 -0.526 0.000 0.979 222 G CA 0.058 44.505 45.100 -1.090 0.000 0.650 222 G HN 0.371 nan 8.290 nan 0.000 0.529 223 K N 0.137 120.396 120.400 -0.235 0.000 2.493 223 K HA 0.439 4.760 4.320 0.001 0.000 0.207 223 K C 1.631 178.181 176.600 -0.083 0.000 1.033 223 K CA 0.333 56.550 56.287 -0.117 0.000 1.161 223 K CB 0.463 32.943 32.500 -0.032 0.000 0.873 223 K HN 1.240 nan 8.250 nan 0.000 0.491 224 G N 0.698 109.424 108.800 -0.123 0.000 2.179 224 G HA2 -0.217 3.743 3.960 0.001 0.000 0.220 224 G HA3 -0.217 3.743 3.960 0.001 0.000 0.220 224 G C -0.031 174.804 174.900 -0.109 0.000 0.990 224 G CA -0.072 44.974 45.100 -0.090 0.000 0.646 224 G HN 0.479 nan 8.290 nan 0.000 0.517 225 A N -0.654 122.079 122.820 -0.146 0.000 2.475 225 A HA 0.831 5.152 4.320 0.001 0.000 0.301 225 A C -0.623 176.836 177.584 -0.207 0.000 1.059 225 A CA -0.810 51.158 52.037 -0.116 0.000 0.710 225 A CB 1.067 20.074 19.000 0.011 0.000 1.288 225 A HN 0.687 nan 8.150 nan 0.000 0.408 226 Y N 0.260 120.561 120.300 0.001 0.000 2.301 226 Y HA 0.623 5.173 4.550 0.001 0.000 0.328 226 Y C 0.776 176.594 175.900 -0.137 0.000 1.242 226 Y CA 0.110 58.167 58.100 -0.072 0.000 1.323 226 Y CB 0.938 39.340 38.460 -0.097 0.000 1.266 226 Y HN 0.695 nan 8.280 nan 0.000 0.527 227 R N 2.253 122.709 120.500 -0.073 0.000 2.439 227 R HA 0.479 4.820 4.340 0.001 0.000 0.310 227 R C -1.850 174.324 176.300 -0.210 0.000 0.955 227 R CA -0.418 55.567 56.100 -0.192 0.000 0.853 227 R CB 0.579 30.639 30.300 -0.400 0.000 1.171 227 R HN 0.524 nan 8.270 nan 0.000 0.449 228 I N 6.632 127.112 120.570 -0.150 0.000 2.307 228 I HA 0.238 4.408 4.170 0.001 0.000 0.287 228 I C 0.029 176.153 176.117 0.010 0.000 1.054 228 I CA -0.595 60.616 61.300 -0.148 0.000 1.218 228 I CB 0.489 38.312 38.000 -0.296 0.000 1.398 228 I HN 0.387 nan 8.210 nan 0.000 0.475 229 V N 3.856 123.714 119.914 -0.093 0.000 3.019 229 V HA 0.610 4.731 4.120 0.001 0.000 0.317 229 V C 0.191 176.153 176.094 -0.220 0.000 1.094 229 V CA -1.175 61.084 62.300 -0.068 0.000 1.000 229 V CB 2.045 33.702 31.823 -0.277 0.000 1.060 229 V HN 0.558 nan 8.190 nan 0.000 0.443 230 K N 1.479 121.681 120.400 -0.330 0.000 2.355 230 K HA 0.215 4.536 4.320 0.001 0.000 0.270 230 K C 0.342 176.692 176.600 -0.417 0.000 1.003 230 K CA 0.216 56.149 56.287 -0.589 0.000 0.957 230 K CB 0.525 32.758 32.500 -0.444 0.000 0.939 230 K HN 0.778 nan 8.250 nan 0.000 0.482 231 Y N 0.519 120.593 120.300 -0.376 0.000 2.333 231 Y HA -0.204 4.347 4.550 0.001 0.000 0.290 231 Y C 2.364 178.148 175.900 -0.194 0.000 1.144 231 Y CA 1.446 59.344 58.100 -0.336 0.000 1.228 231 Y CB 0.063 38.288 38.460 -0.393 0.000 0.985 231 Y HN 0.612 nan 8.280 nan 0.000 0.542 232 S N -1.009 114.676 115.700 -0.026 0.000 2.803 232 S HA -0.017 4.454 4.470 0.001 0.000 0.226 232 S C 0.954 175.570 174.600 0.026 0.000 0.962 232 S CA 0.528 58.729 58.200 0.001 0.000 0.968 232 S CB -0.629 62.559 63.200 -0.019 0.000 0.786 232 S HN 0.358 nan 8.310 nan 0.000 0.527 233 S N -1.686 114.032 115.700 0.030 0.000 2.904 233 S HA 0.234 4.705 4.470 0.001 0.000 0.260 233 S C 0.891 175.623 174.600 0.219 0.000 1.000 233 S CA 0.111 58.382 58.200 0.118 0.000 1.274 233 S CB -0.258 63.030 63.200 0.146 0.000 1.196 233 S HN 0.229 nan 8.310 nan 0.000 0.678 234 V N 2.190 122.176 119.914 0.120 0.000 2.427 234 V HA -0.082 4.039 4.120 0.001 0.000 0.248 234 V C 3.100 179.344 176.094 0.250 0.000 1.051 234 V CA 2.052 64.450 62.300 0.164 0.000 1.048 234 V CB -1.344 30.569 31.823 0.151 0.000 0.666 234 V HN 0.685 nan 8.190 nan 0.000 0.456 235 A N 1.407 124.315 122.820 0.147 0.000 1.873 235 A HA -0.304 4.017 4.320 0.001 0.000 0.218 235 A C 1.998 179.677 177.584 0.159 0.000 1.193 235 A CA 2.602 54.717 52.037 0.130 0.000 0.629 235 A CB -0.909 18.191 19.000 0.166 0.000 0.826 235 A HN 0.654 nan 8.150 nan 0.000 0.447 236 N N -0.600 118.187 118.700 0.145 0.000 2.289 236 N HA -0.124 4.617 4.740 0.001 0.000 0.184 236 N C 1.579 177.147 175.510 0.096 0.000 1.016 236 N CA 1.447 54.551 53.050 0.089 0.000 0.872 236 N CB -0.478 38.023 38.487 0.023 0.000 0.973 236 N HN 0.648 nan 8.380 nan 0.000 0.433 237 H N 0.332 119.527 119.070 0.208 0.000 2.333 237 H HA 0.137 4.694 4.556 0.001 0.000 0.302 237 H C 2.050 177.652 175.328 0.456 0.000 1.075 237 H CA 1.349 57.575 56.048 0.297 0.000 1.348 237 H CB -0.291 29.613 29.762 0.236 0.000 1.393 237 H HN 0.275 nan 8.280 nan 0.000 0.509 238 A N 1.433 124.587 122.820 0.556 0.000 1.892 238 A HA -0.209 4.111 4.320 0.001 0.000 0.218 238 A C 2.112 179.886 177.584 0.317 0.000 1.188 238 A CA 2.055 54.220 52.037 0.213 0.000 0.631 238 A CB -0.376 18.313 19.000 -0.518 0.000 0.822 238 A HN 0.345 nan 8.150 nan 0.000 0.447 239 D N -0.507 120.031 120.400 0.230 0.000 2.078 239 D HA -0.147 4.494 4.640 0.001 0.000 0.193 239 D C 2.204 178.670 176.300 0.275 0.000 0.990 239 D CA 1.335 55.480 54.000 0.241 0.000 0.827 239 D CB -0.458 40.438 40.800 0.159 0.000 0.975 239 D HN 0.423 nan 8.370 nan 0.000 0.451 240 R N 0.540 121.164 120.500 0.206 0.000 2.103 240 R HA -0.116 4.225 4.340 0.001 0.000 0.242 240 R C 2.371 178.786 176.300 0.191 0.000 1.142 240 R CA 0.808 56.999 56.100 0.152 0.000 0.960 240 R CB -0.794 29.543 30.300 0.062 0.000 0.858 240 R HN 0.137 nan 8.270 nan 0.000 0.439 241 V N 0.147 120.236 119.914 0.292 0.000 2.453 241 V HA -0.219 3.902 4.120 0.001 0.000 0.247 241 V C 1.860 178.159 176.094 0.342 0.000 1.048 241 V CA 1.430 63.937 62.300 0.345 0.000 1.049 241 V CB -0.432 31.730 31.823 0.565 0.000 0.672 241 V HN 0.266 nan 8.190 nan 0.000 0.457 242 Y N 1.369 121.822 120.300 0.255 0.000 2.163 242 Y HA -0.056 4.495 4.550 0.001 0.000 0.288 242 Y C 2.431 178.453 175.900 0.203 0.000 1.136 242 Y CA 1.834 60.053 58.100 0.197 0.000 1.147 242 Y CB -0.787 37.815 38.460 0.236 0.000 0.987 242 Y HN 0.283 nan 8.280 nan 0.000 0.509 243 A N -0.687 122.278 122.820 0.241 0.000 1.917 243 A HA -0.259 4.062 4.320 0.001 0.000 0.219 243 A C 2.211 179.830 177.584 0.059 0.000 1.182 243 A CA 2.620 54.732 52.037 0.124 0.000 0.633 243 A CB -1.379 17.707 19.000 0.143 0.000 0.819 243 A HN 0.517 nan 8.150 nan 0.000 0.448 244 T N -1.227 113.394 114.554 0.111 0.000 2.867 244 T HA -0.075 4.276 4.350 0.001 0.000 0.268 244 T C 1.579 176.351 174.700 0.118 0.000 1.057 244 T CA 1.315 63.481 62.100 0.110 0.000 1.136 244 T CB -0.325 68.632 68.868 0.150 0.000 0.874 244 T HN 0.435 nan 8.240 nan 0.000 0.466 245 F N 2.229 122.139 119.950 -0.068 0.000 2.186 245 F HA 0.088 4.616 4.527 0.002 0.000 0.299 245 F C 2.146 177.823 175.800 -0.204 0.000 1.090 245 F CA 0.850 58.769 58.000 -0.134 0.000 1.307 245 F CB -0.247 38.597 39.000 -0.260 0.000 1.019 245 F HN -0.116 nan 8.300 nan 0.000 0.489 246 K N 0.545 120.807 120.400 -0.230 0.000 2.044 246 K HA -0.127 4.193 4.320 0.001 0.000 0.210 246 K C 1.160 177.631 176.600 -0.216 0.000 1.049 246 K CA 1.652 57.771 56.287 -0.280 0.000 0.927 246 K CB -0.791 31.597 32.500 -0.187 0.000 0.713 246 K HN 0.125 nan 8.250 nan 0.000 0.443 247 S N 1.755 117.377 115.700 -0.131 0.000 4.053 247 S HA 0.001 4.472 4.470 0.001 0.000 0.184 247 S C 0.298 174.819 174.600 -0.132 0.000 1.324 247 S CA 0.052 58.194 58.200 -0.097 0.000 0.956 247 S CB -0.895 62.281 63.200 -0.039 0.000 1.503 247 S HN 0.431 nan 8.310 nan 0.000 0.440 248 N N 0.533 119.098 118.700 -0.224 0.000 2.276 248 N HA -0.045 4.696 4.740 0.001 0.000 0.212 248 N C 1.037 176.443 175.510 -0.175 0.000 1.127 248 N CA 0.062 52.951 53.050 -0.269 0.000 0.834 248 N CB -0.051 38.124 38.487 -0.521 0.000 1.014 248 N HN 0.468 nan 8.380 nan 0.000 0.491 249 V N -3.008 116.833 119.914 -0.121 0.000 3.444 249 V HA 0.214 4.335 4.120 0.001 0.000 0.271 249 V C 0.490 176.548 176.094 -0.060 0.000 1.188 249 V CA 0.435 62.685 62.300 -0.083 0.000 1.168 249 V CB -1.142 30.644 31.823 -0.063 0.000 0.810 249 V HN 0.125 nan 8.190 nan 0.000 0.500 256 D N 0.512 121.003 120.400 0.151 0.000 2.360 256 D HA 0.254 4.894 4.640 0.001 0.000 0.242 256 D C -0.750 175.711 176.300 0.268 0.000 1.184 256 D CA 0.567 54.675 54.000 0.181 0.000 0.930 256 D CB 1.160 42.023 40.800 0.104 0.000 1.161 256 D HN 0.246 nan 8.370 nan 0.000 0.447 257 F N 1.792 121.796 119.950 0.090 0.000 2.787 257 F HA 0.118 4.646 4.527 0.001 0.000 0.340 257 F C -0.647 175.173 175.800 0.034 0.000 1.232 257 F CA -0.924 57.112 58.000 0.061 0.000 1.051 257 F CB 1.014 40.011 39.000 -0.005 0.000 1.330 257 F HN 0.054 nan 8.300 nan 0.000 0.522 258 N N 6.119 124.742 118.700 -0.129 0.000 2.422 258 N HA 0.237 4.978 4.740 0.001 0.000 0.264 258 N C 0.497 176.054 175.510 0.078 0.000 1.063 258 N CA -0.002 53.046 53.050 -0.003 0.000 0.959 258 N CB 1.210 39.658 38.487 -0.064 0.000 1.087 258 N HN 0.882 nan 8.380 nan 0.000 0.483 259 L N 3.744 125.118 121.223 0.252 0.000 2.492 259 L HA 0.179 4.519 4.340 0.001 0.000 0.223 259 L C 0.686 177.783 176.870 0.377 0.000 1.132 259 L CA 0.070 55.123 54.840 0.355 0.000 0.850 259 L CB -0.319 41.865 42.059 0.209 0.000 0.966 259 L HN 0.571 nan 8.230 nan 0.000 0.454 260 L N -0.712 120.649 121.223 0.229 0.000 0.591 260 L HA -0.252 4.089 4.340 0.001 0.000 0.356 260 L C 0.279 177.347 176.870 0.330 0.000 1.007 260 L CA -0.004 54.946 54.840 0.183 0.000 1.223 260 L CB -0.379 41.633 42.059 -0.078 0.000 0.022 260 L HN 0.195 nan 8.230 nan 0.000 0.093 261 D N 1.262 121.868 120.400 0.344 0.000 2.662 261 D HA -0.100 4.540 4.640 0.001 0.000 0.233 261 D C 0.829 177.211 176.300 0.137 0.000 1.129 261 D CA 0.831 54.994 54.000 0.272 0.000 0.851 261 D CB 0.804 41.794 40.800 0.318 0.000 1.152 261 D HN 0.559 nan 8.370 nan 0.000 0.507 262 Q N 3.786 123.535 119.800 -0.085 0.000 2.436 262 Q HA -0.113 4.227 4.340 0.001 0.000 0.209 262 Q C 1.283 177.135 176.000 -0.247 0.000 0.965 262 Q CA 0.718 56.191 55.803 -0.552 0.000 0.910 262 Q CB 0.290 28.543 28.738 -0.808 0.000 0.980 262 Q HN 0.436 nan 8.270 nan 0.000 0.491 263 R N -0.649 119.831 120.500 -0.033 0.000 2.276 263 R HA 0.126 4.467 4.340 0.001 0.000 0.196 263 R C 1.609 177.979 176.300 0.117 0.000 0.961 263 R CA 0.496 56.637 56.100 0.069 0.000 1.024 263 R CB 0.352 30.761 30.300 0.181 0.000 0.940 263 R HN 0.329 nan 8.270 nan 0.000 0.480 264 I N 0.171 120.784 120.570 0.071 0.000 2.899 264 I HA 0.028 4.199 4.170 0.001 0.000 0.257 264 I C 0.699 176.857 176.117 0.068 0.000 1.115 264 I CA -0.128 61.167 61.300 -0.008 0.000 1.451 264 I CB 0.121 38.004 38.000 -0.195 0.000 1.251 264 I HN -0.078 nan 8.210 nan 0.000 0.456 265 I N 1.767 122.450 120.570 0.190 0.000 2.845 265 I HA -0.200 3.971 4.170 0.001 0.000 0.296 265 I C 0.068 176.391 176.117 0.342 0.000 1.216 265 I CA 0.311 61.806 61.300 0.324 0.000 1.438 265 I CB -0.323 37.964 38.000 0.479 0.000 1.342 265 I HN 0.298 nan 8.210 nan 0.000 0.577 266 W N 6.738 128.159 121.300 0.202 0.000 2.295 266 W HA -0.015 4.645 4.660 0.001 0.000 0.335 266 W C 1.586 178.274 176.519 0.282 0.000 1.351 266 W CA -0.026 57.449 57.345 0.216 0.000 1.273 266 W CB 0.233 29.827 29.460 0.223 0.000 1.214 266 W HN 0.667 nan 8.180 nan 0.000 0.563 267 Q N 3.711 123.473 119.800 -0.062 0.000 2.082 267 Q HA -0.362 3.979 4.340 0.001 0.000 0.211 267 Q C 1.742 177.543 176.000 -0.333 0.000 1.002 267 Q CA 2.662 58.362 55.803 -0.172 0.000 0.868 267 Q CB -0.267 28.381 28.738 -0.149 0.000 0.931 267 Q HN 0.757 nan 8.270 nan 0.000 0.414 268 N N -0.526 117.593 118.700 -0.969 0.000 2.120 268 N HA -0.199 4.542 4.740 0.001 0.000 0.188 268 N C 1.572 176.892 175.510 -0.318 0.000 1.024 268 N CA 1.161 53.734 53.050 -0.795 0.000 0.852 268 N CB -0.397 37.246 38.487 -1.406 0.000 1.003 268 N HN 0.492 nan 8.380 nan 0.000 0.424 269 W N 1.578 122.704 121.300 -0.289 0.000 2.358 269 W HA -0.220 4.441 4.660 0.000 0.000 0.303 269 W C 1.895 178.552 176.519 0.229 0.000 1.208 269 W CA 0.928 58.379 57.345 0.177 0.000 1.274 269 W CB -0.521 29.170 29.460 0.386 0.000 1.138 269 W HN 0.092 nan 8.180 nan 0.000 0.515 270 Y N 1.408 121.807 120.300 0.165 0.000 2.165 270 Y HA -0.225 4.326 4.550 0.001 0.000 0.286 270 Y C 2.616 178.472 175.900 -0.072 0.000 1.155 270 Y CA 2.943 61.092 58.100 0.081 0.000 1.164 270 Y CB -0.995 37.526 38.460 0.102 0.000 0.978 270 Y HN -0.040 nan 8.280 nan 0.000 0.513 271 A N -0.095 122.726 122.820 0.002 0.000 1.845 271 A HA -0.246 4.075 4.320 0.001 0.000 0.215 271 A C 2.184 179.645 177.584 -0.205 0.000 1.195 271 A CA 1.611 53.585 52.037 -0.105 0.000 0.616 271 A CB -1.685 17.277 19.000 -0.063 0.000 0.832 271 A HN 0.600 nan 8.150 nan 0.000 0.443 272 F N 2.305 122.062 119.950 -0.322 0.000 2.147 272 F HA -0.262 4.266 4.527 0.000 0.000 0.301 272 F C 2.425 177.908 175.800 -0.527 0.000 1.084 272 F CA 2.591 60.351 58.000 -0.400 0.000 1.268 272 F CB -0.631 38.095 39.000 -0.457 0.000 1.009 272 F HN 0.342 nan 8.300 nan 0.000 0.486 273 T N -2.121 111.901 114.554 -0.887 0.000 2.852 273 T HA -0.079 4.272 4.350 0.001 0.000 0.256 273 T C 2.239 176.437 174.700 -0.837 0.000 1.038 273 T CA 0.993 62.461 62.100 -1.054 0.000 1.141 273 T CB -1.123 67.284 68.868 -0.769 0.000 0.869 273 T HN 0.385 nan 8.240 nan 0.000 0.439 274 S N 1.916 117.230 115.700 -0.644 0.000 2.419 274 S HA -0.124 4.346 4.470 0.001 0.000 0.233 274 S C 2.315 176.663 174.600 -0.421 0.000 1.016 274 S CA 1.270 59.156 58.200 -0.522 0.000 0.974 274 S CB -0.918 61.957 63.200 -0.542 0.000 0.786 274 S HN 0.512 nan 8.310 nan 0.000 0.492 275 S N 1.541 116.984 115.700 -0.428 0.000 2.355 275 S HA -0.046 4.425 4.470 0.001 0.000 0.222 275 S C 1.930 176.317 174.600 -0.356 0.000 1.031 275 S CA 1.315 59.321 58.200 -0.323 0.000 0.993 275 S CB -0.561 62.469 63.200 -0.284 0.000 0.859 275 S HN 0.653 nan 8.310 nan 0.000 0.453 276 M N 0.657 119.914 119.600 -0.572 0.000 2.159 276 M HA -0.077 4.404 4.480 0.001 0.000 0.263 276 M C 1.911 177.867 176.300 -0.573 0.000 1.063 276 M CA 1.577 56.539 55.300 -0.563 0.000 1.110 276 M CB -0.268 31.780 32.600 -0.921 0.000 1.374 276 M HN 0.226 nan 8.290 nan 0.000 0.411 277 K N 0.062 120.059 120.400 -0.671 0.000 2.209 277 K HA -0.165 4.156 4.320 0.001 0.000 0.204 277 K C 1.702 178.228 176.600 -0.122 0.000 1.048 277 K CA 1.319 57.344 56.287 -0.436 0.000 0.940 277 K CB -0.158 32.120 32.500 -0.370 0.000 0.729 277 K HN 0.589 nan 8.250 nan 0.000 0.451 278 Q N -0.164 119.545 119.800 -0.151 0.000 2.515 278 Q HA 0.012 4.353 4.340 0.001 0.000 0.212 278 Q C 0.304 176.298 176.000 -0.010 0.000 0.970 278 Q CA 0.352 56.113 55.803 -0.070 0.000 0.941 278 Q CB 0.337 29.019 28.738 -0.094 0.000 0.998 278 Q HN 0.451 nan 8.270 nan 0.000 0.518 279 G N 1.668 110.494 108.800 0.043 0.000 2.353 279 G HA2 -0.271 3.690 3.960 0.001 0.000 0.294 279 G HA3 -0.271 3.690 3.960 0.001 0.000 0.294 279 G C -0.521 174.421 174.900 0.071 0.000 1.077 279 G CA 0.153 45.319 45.100 0.110 0.000 1.098 279 G HN 0.400 nan 8.290 nan 0.000 0.511 280 N N -0.869 117.869 118.700 0.064 0.000 2.671 280 N HA 0.689 5.430 4.740 0.001 0.000 0.303 280 N C 0.718 176.311 175.510 0.139 0.000 1.277 280 N CA -0.265 52.816 53.050 0.052 0.000 0.933 280 N CB 0.865 39.341 38.487 -0.018 0.000 1.190 280 N HN 0.393 nan 8.380 nan 0.000 0.600 281 T N -1.195 113.409 114.554 0.083 0.000 2.874 281 T HA 0.113 4.464 4.350 0.001 0.000 0.281 281 T C 1.144 175.798 174.700 -0.077 0.000 0.994 281 T CA -0.626 61.536 62.100 0.104 0.000 1.015 281 T CB 0.830 69.726 68.868 0.046 0.000 1.028 281 T HN 0.354 nan 8.240 nan 0.000 0.523 282 L N 1.240 122.312 121.223 -0.250 0.000 2.017 282 L HA 0.071 4.412 4.340 0.001 0.000 0.208 282 L C 2.172 178.894 176.870 -0.246 0.000 1.073 282 L CA 2.365 56.800 54.840 -0.675 0.000 0.745 282 L CB -1.368 40.370 42.059 -0.536 0.000 0.894 282 L HN 0.963 nan 8.230 nan 0.000 0.432 283 D N -1.276 119.055 120.400 -0.114 0.000 2.144 283 D HA -0.168 4.473 4.640 0.001 0.000 0.199 283 D C 2.072 178.351 176.300 -0.035 0.000 0.984 283 D CA 1.345 55.311 54.000 -0.056 0.000 0.834 283 D CB 0.094 40.872 40.800 -0.037 0.000 0.955 283 D HN 0.241 nan 8.370 nan 0.000 0.465 284 V N -0.262 119.627 119.914 -0.042 0.000 2.270 284 V HA -0.286 3.835 4.120 0.001 0.000 0.245 284 V C 2.706 178.790 176.094 -0.017 0.000 1.043 284 V CA 1.535 63.819 62.300 -0.027 0.000 1.014 284 V CB -0.599 31.206 31.823 -0.030 0.000 0.645 284 V HN 0.439 nan 8.190 nan 0.000 0.447 285 C N -0.264 119.009 119.300 -0.046 0.000 2.491 285 C HA -0.189 4.272 4.460 0.001 0.000 0.283 285 C C 2.767 177.905 174.990 0.247 0.000 1.238 285 C CA 1.425 60.446 59.018 0.004 0.000 1.735 285 C CB -0.974 26.650 27.740 -0.193 0.000 2.080 285 C HN 0.542 nan 8.230 nan 0.000 0.463 286 K N 0.274 120.829 120.400 0.259 0.000 2.189 286 K HA -0.261 4.060 4.320 0.001 0.000 0.207 286 K C 2.236 179.002 176.600 0.277 0.000 1.046 286 K CA 1.662 58.073 56.287 0.206 0.000 0.928 286 K CB -0.227 32.350 32.500 0.129 0.000 0.720 286 K HN 0.343 nan 8.250 nan 0.000 0.458 287 R N 0.432 121.030 120.500 0.164 0.000 2.105 287 R HA -0.103 4.238 4.340 0.001 0.000 0.239 287 R C 2.042 178.445 176.300 0.172 0.000 1.135 287 R CA 1.365 57.551 56.100 0.144 0.000 0.967 287 R CB -0.173 30.157 30.300 0.050 0.000 0.861 287 R HN 0.194 nan 8.270 nan 0.000 0.442 288 L N 0.068 121.362 121.223 0.118 0.000 2.275 288 L HA -0.150 4.191 4.340 0.001 0.000 0.215 288 L C 1.967 178.852 176.870 0.025 0.000 1.119 288 L CA 0.312 55.188 54.840 0.059 0.000 0.790 288 L CB -0.218 41.855 42.059 0.024 0.000 0.919 288 L HN 0.233 nan 8.230 nan 0.000 0.443 289 L N -1.349 119.904 121.223 0.050 0.000 2.179 289 L HA -0.072 4.269 4.340 0.001 0.000 0.208 289 L C 1.758 178.510 176.870 -0.198 0.000 1.096 289 L CA 1.708 56.460 54.840 -0.147 0.000 0.779 289 L CB -0.240 41.630 42.059 -0.316 0.000 0.922 289 L HN 0.074 nan 8.230 nan 0.000 0.443 290 F N -1.060 118.912 119.950 0.036 0.000 2.746 290 F HA 0.153 4.681 4.527 0.001 0.000 0.297 290 F C 1.144 176.974 175.800 0.050 0.000 1.113 290 F CA -0.439 57.601 58.000 0.066 0.000 1.367 290 F CB -0.457 38.571 39.000 0.046 0.000 1.111 290 F HN 0.133 nan 8.300 nan 0.000 0.590 291 Q N 1.761 121.666 119.800 0.175 0.000 2.286 291 Q HA 0.232 4.572 4.340 0.001 0.000 0.257 291 Q C -0.602 175.435 176.000 0.062 0.000 0.941 291 Q CA -0.572 55.294 55.803 0.105 0.000 0.912 291 Q CB 0.682 29.463 28.738 0.070 0.000 1.192 291 Q HN 0.201 nan 8.270 nan 0.000 0.410 292 K N 4.354 124.794 120.400 0.067 0.000 2.351 292 K HA 0.115 4.435 4.320 0.001 0.000 0.287 292 K C -0.112 176.507 176.600 0.031 0.000 1.068 292 K CA 0.325 56.645 56.287 0.056 0.000 0.998 292 K CB 0.079 32.613 32.500 0.057 0.000 0.968 292 K HN 0.578 nan 8.250 nan 0.000 0.464 293 M N 2.353 121.961 119.600 0.012 0.000 2.197 293 M HA 0.102 4.582 4.480 0.001 0.000 0.305 293 M C 0.491 176.798 176.300 0.012 0.000 1.162 293 M CA -0.412 54.888 55.300 0.001 0.000 1.099 293 M CB 0.316 32.900 32.600 -0.027 0.000 1.430 293 M HN 0.400 nan 8.290 nan 0.000 0.481 294 K N 0.487 120.893 120.400 0.010 0.000 2.416 294 K HA 0.268 4.589 4.320 0.001 0.000 0.283 294 K C -2.599 174.012 176.600 0.017 0.000 1.037 294 K CA -1.355 54.940 56.287 0.014 0.000 0.995 294 K CB -0.495 32.011 32.500 0.010 0.000 0.938 294 K HN 0.173 nan 8.250 nan 0.000 0.475 295 P HA -0.070 nan 4.420 nan 0.000 0.253 295 P C -0.681 176.632 177.300 0.021 0.000 1.170 295 P CA 0.269 63.386 63.100 0.029 0.000 0.806 295 P CB 0.360 32.076 31.700 0.028 0.000 0.775 296 E N 2.719 122.932 120.200 0.023 0.000 2.410 296 E HA 0.024 4.375 4.350 0.001 0.000 0.255 296 E C 0.358 176.963 176.600 0.008 0.000 1.194 296 E CA -0.240 56.167 56.400 0.013 0.000 0.955 296 E CB 0.394 30.100 29.700 0.011 0.000 0.988 296 E HN 0.131 nan 8.360 nan 0.000 0.461 297 K N 2.802 123.199 120.400 -0.006 0.000 2.228 297 K HA 0.010 4.330 4.320 0.001 0.000 0.284 297 K C -0.441 176.141 176.600 -0.030 0.000 1.088 297 K CA -0.248 56.029 56.287 -0.016 0.000 0.941 297 K CB -0.169 32.316 32.500 -0.026 0.000 1.158 297 K HN 0.390 nan 8.250 nan 0.000 0.438 298 N N 5.902 124.596 118.700 -0.010 0.000 2.236 298 N HA -0.089 4.652 4.740 0.001 0.000 0.274 298 N C -1.440 174.023 175.510 -0.078 0.000 1.339 298 N CA -1.072 51.975 53.050 -0.006 0.000 0.845 298 N CB 0.859 39.364 38.487 0.030 0.000 1.091 298 N HN 0.460 nan 8.380 nan 0.000 0.489 299 P HA -0.049 nan 4.420 nan 0.000 0.218 299 P C -0.583 176.338 177.300 -0.633 0.000 1.152 299 P CA 1.110 63.923 63.100 -0.478 0.000 0.826 299 P CB 0.106 31.394 31.700 -0.686 0.000 0.790 300 F N 0.766 120.722 119.950 0.010 0.000 2.434 300 F HA 0.425 4.955 4.527 0.003 0.000 0.367 300 F C 0.780 176.586 175.800 0.010 0.000 1.093 300 F CA -1.132 56.874 58.000 0.009 0.000 1.085 300 F CB 1.359 40.364 39.000 0.008 0.000 1.322 300 F HN -0.294 nan 8.300 nan 0.000 0.452 301 K N 1.321 121.797 120.400 0.127 0.000 2.144 301 K HA 0.565 4.886 4.320 0.001 0.000 0.270 301 K C 1.134 177.783 176.600 0.080 0.000 1.005 301 K CA 0.400 56.738 56.287 0.085 0.000 0.932 301 K CB 1.234 33.760 32.500 0.043 0.000 1.021 301 K HN 0.809 nan 8.250 nan 0.000 0.462 302 G N 2.719 111.557 108.800 0.062 0.000 2.184 302 G HA2 -0.284 3.677 3.960 0.001 0.000 0.264 302 G HA3 -0.284 3.677 3.960 0.001 0.000 0.264 302 G C 0.776 175.698 174.900 0.036 0.000 0.975 302 G CA 0.477 45.603 45.100 0.043 0.000 0.642 302 G HN 0.616 nan 8.290 nan 0.000 0.536 303 L N 1.125 122.381 121.223 0.055 0.000 1.997 303 L HA -0.230 4.111 4.340 0.001 0.000 0.216 303 L C 3.250 180.123 176.870 0.004 0.000 1.074 303 L CA 2.854 57.709 54.840 0.026 0.000 0.763 303 L CB -0.764 41.316 42.059 0.035 0.000 0.890 303 L HN 0.653 nan 8.230 nan 0.000 0.434 304 S N -1.881 113.850 115.700 0.052 0.000 2.383 304 S HA -0.168 4.303 4.470 0.001 0.000 0.227 304 S C 1.868 176.485 174.600 0.028 0.000 1.026 304 S CA 1.564 59.824 58.200 0.099 0.000 0.981 304 S CB -0.765 62.541 63.200 0.176 0.000 0.818 304 S HN 0.381 nan 8.310 nan 0.000 0.472 305 T N 2.352 116.919 114.554 0.021 0.000 2.833 305 T HA -0.085 4.266 4.350 0.001 0.000 0.269 305 T C 1.384 176.049 174.700 -0.059 0.000 1.054 305 T CA 1.544 63.642 62.100 -0.004 0.000 1.135 305 T CB -0.503 68.371 68.868 0.008 0.000 0.869 305 T HN 0.484 nan 8.240 nan 0.000 0.466 306 D N 0.913 121.269 120.400 -0.073 0.000 2.084 306 D HA -0.053 4.587 4.640 0.001 0.000 0.199 306 D C 2.376 178.560 176.300 -0.194 0.000 0.981 306 D CA 0.922 54.861 54.000 -0.102 0.000 0.841 306 D CB -0.282 40.472 40.800 -0.077 0.000 0.997 306 D HN 0.091 nan 8.370 nan 0.000 0.454 307 R N 1.964 122.297 120.500 -0.277 0.000 2.133 307 R HA -0.161 4.180 4.340 0.001 0.000 0.247 307 R C 1.910 177.788 176.300 -0.702 0.000 1.151 307 R CA 1.553 57.343 56.100 -0.517 0.000 0.971 307 R CB -0.454 29.434 30.300 -0.685 0.000 0.866 307 R HN 0.099 nan 8.270 nan 0.000 0.447 308 K N -0.845 119.216 120.400 -0.564 0.000 2.002 308 K HA -0.112 4.209 4.320 0.001 0.000 0.209 308 K C 1.873 178.336 176.600 -0.228 0.000 1.048 308 K CA 1.744 57.784 56.287 -0.411 0.000 0.930 308 K CB -0.062 32.379 32.500 -0.099 0.000 0.714 308 K HN 0.113 nan 8.250 nan 0.000 0.438 309 M N 1.445 120.948 119.600 -0.161 0.000 2.159 309 M HA -0.145 4.335 4.480 0.001 0.000 0.263 309 M C 1.447 177.675 176.300 -0.120 0.000 1.063 309 M CA 1.517 56.754 55.300 -0.105 0.000 1.110 309 M CB -1.022 31.532 32.600 -0.077 0.000 1.374 309 M HN 0.125 nan 8.290 nan 0.000 0.411 310 D N 0.541 120.840 120.400 -0.168 0.000 2.092 310 D HA -0.157 4.484 4.640 0.001 0.000 0.193 310 D C 2.048 178.261 176.300 -0.145 0.000 0.994 310 D CA 1.103 55.010 54.000 -0.155 0.000 0.828 310 D CB -0.194 40.487 40.800 -0.197 0.000 0.963 310 D HN 0.295 nan 8.370 nan 0.000 0.450 311 E N 0.448 120.529 120.200 -0.198 0.000 2.033 311 E HA -0.137 4.213 4.350 0.001 0.000 0.199 311 E C 2.431 178.992 176.600 -0.065 0.000 1.011 311 E CA 0.628 56.949 56.400 -0.131 0.000 0.815 311 E CB -0.636 28.984 29.700 -0.135 0.000 0.755 311 E HN 0.152 nan 8.360 nan 0.000 0.451 312 V N 1.218 121.096 119.914 -0.059 0.000 2.636 312 V HA -0.207 3.913 4.120 0.001 0.000 0.258 312 V C 1.253 177.328 176.094 -0.031 0.000 1.092 312 V CA 1.197 63.479 62.300 -0.030 0.000 1.110 312 V CB -0.468 31.339 31.823 -0.027 0.000 0.685 312 V HN 0.033 nan 8.190 nan 0.000 0.481 313 S N 0.000 115.674 115.700 -0.044 0.000 2.498 313 S HA 0.000 4.471 4.470 0.001 0.000 0.327 313 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 313 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 313 S HN 0.000 nan 8.310 nan 0.000 0.517