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 1ual_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMWIGVISL FPEMFKAITE FGVTGRAVKH NLLKVECWNP RDFTFDKHKT DATA SEQUENCE VDDRPYGGGP GMLMMVQPLR DAIHTAKAAA GEGAKVIYLS PQGRKLDQGG DATA SEQUENCE VTELAQNQKL ILVCGRYEGI DERLIQTEID EEWSIGDYVL TGGELPAMTL DATA SEQUENCE IDAVARFIPG VLXXXXXXXX XSFADGLLDC PHYTRPEVLE GLTVPPVLMS DATA SEQUENCE GHHEEIRKWR LKQSLQRTWL RRPELLEGLA LTDEQRKLLK EAQAEHNSLE DATA SEQUENCE HH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.587 174.600 -0.022 0.000 1.055 -1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 -1 S CB 0.000 63.264 63.200 0.107 0.000 0.593 0 H N 0.447 119.570 119.070 0.088 0.000 2.436 0 H HA 0.298 4.854 4.556 -0.000 0.000 0.294 0 H C 0.463 175.850 175.328 0.098 0.000 1.048 0 H CA 1.582 57.679 56.048 0.082 0.000 1.353 0 H CB 0.199 30.004 29.762 0.073 0.000 1.414 0 H HN 0.625 nan 8.280 nan 0.000 0.536 1 M N -0.315 119.421 119.600 0.227 0.000 2.324 1 M HA 0.207 4.687 4.480 -0.000 0.000 0.288 1 M C -2.079 174.352 176.300 0.218 0.000 1.097 1 M CA -0.712 54.706 55.300 0.196 0.000 0.928 1 M CB 2.476 35.162 32.600 0.143 0.000 1.648 1 M HN 0.087 nan 8.290 nan 0.000 0.460 2 W N 7.281 128.613 121.300 0.052 0.000 2.475 2 W HA 0.736 5.396 4.660 -0.000 0.000 0.317 2 W C -2.019 174.530 176.519 0.049 0.000 1.046 2 W CA -0.528 56.846 57.345 0.048 0.000 1.215 2 W CB 0.987 30.478 29.460 0.052 0.000 1.335 2 W HN 0.518 nan 8.180 nan 0.000 0.471 3 I N 6.856 127.008 120.570 -0.695 0.000 2.410 3 I HA 0.402 4.572 4.170 -0.000 0.000 0.286 3 I C 0.695 176.142 176.117 -1.116 0.000 1.009 3 I CA -0.956 59.944 61.300 -0.666 0.000 1.111 3 I CB 1.340 39.151 38.000 -0.314 0.000 1.262 3 I HN 0.629 nan 8.210 nan 0.000 0.443 4 G N 5.484 113.634 108.800 -1.083 0.000 2.377 4 G HA2 0.584 4.544 3.960 -0.000 0.000 0.299 4 G HA3 0.584 4.544 3.960 -0.000 0.000 0.299 4 G C -0.739 174.043 174.900 -0.198 0.000 1.150 4 G CA -0.258 44.500 45.100 -0.570 0.000 0.847 4 G HN 0.336 nan 8.290 nan 0.000 0.501 5 V N 3.417 123.255 119.914 -0.128 0.000 2.656 5 V HA 0.387 4.507 4.120 -0.000 0.000 0.307 5 V C -0.644 175.447 176.094 -0.006 0.000 1.051 5 V CA -0.867 61.321 62.300 -0.186 0.000 0.893 5 V CB 1.888 33.330 31.823 -0.636 0.000 0.999 5 V HN 0.560 nan 8.190 nan 0.000 0.426 6 I N 3.769 124.358 120.570 0.032 0.000 2.355 6 I HA 0.652 4.822 4.170 -0.000 0.000 0.288 6 I C 0.037 176.193 176.117 0.065 0.000 0.999 6 I CA 0.212 61.560 61.300 0.080 0.000 1.163 6 I CB 1.172 39.204 38.000 0.052 0.000 1.316 6 I HN 0.710 nan 8.210 nan 0.000 0.454 7 S N 5.888 121.625 115.700 0.062 0.000 2.537 7 S HA 0.502 4.972 4.470 -0.000 0.000 0.271 7 S C 0.397 175.000 174.600 0.006 0.000 1.148 7 S CA -0.597 57.657 58.200 0.090 0.000 0.868 7 S CB 1.352 64.694 63.200 0.235 0.000 1.115 7 S HN 0.513 nan 8.310 nan 0.000 0.461 8 L N 2.403 123.544 121.223 -0.137 0.000 2.478 8 L HA 0.279 4.619 4.340 -0.000 0.000 0.223 8 L C -0.325 176.134 176.870 -0.684 0.000 1.140 8 L CA 0.819 55.390 54.840 -0.448 0.000 0.842 8 L CB -0.244 41.388 42.059 -0.712 0.000 0.953 8 L HN 0.610 nan 8.230 nan 0.000 0.452 9 F N -1.479 118.536 119.950 0.109 0.000 2.584 9 F HA 0.303 4.830 4.527 -0.000 0.000 0.328 9 F C -1.711 174.203 175.800 0.189 0.000 1.407 9 F CA -1.540 56.524 58.000 0.108 0.000 1.145 9 F CB 0.480 39.518 39.000 0.064 0.000 1.440 9 F HN -0.187 nan 8.300 nan 0.000 0.580 10 P HA -0.209 nan 4.420 nan 0.000 0.216 10 P C 1.172 178.662 177.300 0.316 0.000 1.150 10 P CA 1.608 64.859 63.100 0.251 0.000 0.843 10 P CB 0.229 31.968 31.700 0.066 0.000 0.787 11 E N -1.252 119.086 120.200 0.230 0.000 2.265 11 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 11 E C 1.841 178.532 176.600 0.152 0.000 0.996 11 E CA 0.855 57.356 56.400 0.168 0.000 0.832 11 E CB -0.500 29.276 29.700 0.126 0.000 0.756 11 E HN 0.326 nan 8.360 nan 0.000 0.491 12 M N -0.396 119.297 119.600 0.155 0.000 2.213 12 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 12 M C 1.309 177.530 176.300 -0.131 0.000 1.062 12 M CA 1.224 56.502 55.300 -0.037 0.000 1.105 12 M CB -0.127 32.383 32.600 -0.149 0.000 1.385 12 M HN 0.102 nan 8.290 nan 0.000 0.417 13 F N 0.617 120.589 119.950 0.036 0.000 2.641 13 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 13 F C 2.019 177.839 175.800 0.032 0.000 1.146 13 F CA 0.948 58.960 58.000 0.020 0.000 1.464 13 F CB -0.630 38.366 39.000 -0.008 0.000 1.101 13 F HN 0.056 nan 8.300 nan 0.000 0.585 14 K N 0.165 120.663 120.400 0.162 0.000 2.280 14 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 14 K C 2.321 179.064 176.600 0.239 0.000 1.047 14 K CA 0.866 57.242 56.287 0.148 0.000 0.942 14 K CB -0.347 32.238 32.500 0.142 0.000 0.739 14 K HN 0.261 nan 8.250 nan 0.000 0.457 15 A N 1.762 124.682 122.820 0.167 0.000 1.978 15 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 15 A C 2.072 179.776 177.584 0.200 0.000 1.170 15 A CA 1.629 53.757 52.037 0.152 0.000 0.636 15 A CB -0.605 18.367 19.000 -0.046 0.000 0.810 15 A HN 0.493 nan 8.150 nan 0.000 0.448 16 I N -4.038 116.608 120.570 0.127 0.000 3.790 16 I HA 0.072 4.242 4.170 -0.000 0.000 0.305 16 I C 1.969 178.137 176.117 0.086 0.000 1.253 16 I CA 1.211 62.573 61.300 0.104 0.000 1.355 16 I CB -0.388 37.651 38.000 0.065 0.000 1.137 16 I HN 0.189 nan 8.210 nan 0.000 0.435 17 T N -2.147 112.453 114.554 0.076 0.000 3.088 17 T HA 0.174 4.524 4.350 -0.000 0.000 0.259 17 T C 1.283 175.930 174.700 -0.088 0.000 1.122 17 T CA 0.667 62.769 62.100 0.004 0.000 1.095 17 T CB -0.183 68.692 68.868 0.012 0.000 0.930 17 T HN 0.515 nan 8.240 nan 0.000 0.508 18 E N -0.455 119.651 120.200 -0.158 0.000 2.562 18 E HA 0.314 4.664 4.350 -0.000 0.000 0.214 18 E C -0.910 175.168 176.600 -0.870 0.000 0.979 18 E CA -0.225 55.856 56.400 -0.532 0.000 1.002 18 E CB 0.580 29.833 29.700 -0.746 0.000 1.048 18 E HN 0.501 nan 8.360 nan 0.000 0.488 19 F N 0.162 120.091 119.950 -0.035 0.000 2.599 19 F HA 0.529 5.056 4.527 -0.000 0.000 0.311 19 F C 0.984 176.758 175.800 -0.044 0.000 1.076 19 F CA -0.609 57.368 58.000 -0.038 0.000 0.937 19 F CB 1.578 40.556 39.000 -0.036 0.000 1.282 19 F HN 0.012 nan 8.300 nan 0.000 0.460 20 G N 0.568 109.454 108.800 0.144 0.000 2.641 20 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.254 20 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.254 20 G C 0.842 175.744 174.900 0.004 0.000 1.315 20 G CA 0.102 45.239 45.100 0.060 0.000 0.907 20 G HN 1.457 nan 8.290 nan 0.000 0.572 21 V N -2.025 117.886 119.914 -0.005 0.000 2.469 21 V HA -0.095 4.025 4.120 -0.000 0.000 0.251 21 V C 3.067 179.140 176.094 -0.034 0.000 1.064 21 V CA 3.504 65.788 62.300 -0.026 0.000 1.066 21 V CB -1.821 29.989 31.823 -0.021 0.000 0.667 21 V HN 1.833 nan 8.190 nan 0.000 0.461 22 T N -1.330 113.216 114.554 -0.013 0.000 2.857 22 T HA 0.047 4.397 4.350 -0.000 0.000 0.266 22 T C 2.038 176.717 174.700 -0.034 0.000 1.048 22 T CA 1.376 63.470 62.100 -0.011 0.000 1.139 22 T CB -0.938 67.939 68.868 0.014 0.000 0.874 22 T HN 0.641 nan 8.240 nan 0.000 0.455 23 G N 1.149 109.925 108.800 -0.040 0.000 2.402 23 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 23 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 23 G C 1.843 176.647 174.900 -0.160 0.000 1.162 23 G CA 0.435 45.481 45.100 -0.091 0.000 0.777 23 G HN 0.443 nan 8.290 nan 0.000 0.539 24 R N 0.433 120.817 120.500 -0.193 0.000 2.081 24 R HA 0.092 4.432 4.340 -0.000 0.000 0.235 24 R C 2.970 179.006 176.300 -0.439 0.000 1.131 24 R CA 1.398 57.260 56.100 -0.397 0.000 0.960 24 R CB -0.416 29.699 30.300 -0.309 0.000 0.856 24 R HN 0.304 nan 8.270 nan 0.000 0.436 25 A N -0.198 122.513 122.820 -0.182 0.000 1.940 25 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 25 A C 2.228 179.793 177.584 -0.032 0.000 1.176 25 A CA 1.667 53.668 52.037 -0.061 0.000 0.631 25 A CB -0.540 18.456 19.000 -0.006 0.000 0.814 25 A HN 0.172 nan 8.150 nan 0.000 0.446 26 V N 0.109 119.987 119.914 -0.060 0.000 2.323 26 V HA -0.240 3.880 4.120 -0.000 0.000 0.244 26 V C 2.375 178.454 176.094 -0.025 0.000 1.041 26 V CA 2.245 64.526 62.300 -0.032 0.000 1.025 26 V CB -0.656 31.141 31.823 -0.043 0.000 0.656 26 V HN 0.553 nan 8.190 nan 0.000 0.451 27 K N -0.578 119.774 120.400 -0.081 0.000 2.147 27 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 27 K C 1.704 178.381 176.600 0.128 0.000 1.049 27 K CA 1.557 57.830 56.287 -0.024 0.000 0.936 27 K CB -0.272 32.177 32.500 -0.086 0.000 0.722 27 K HN 0.664 nan 8.250 nan 0.000 0.446 28 H N 0.444 119.518 119.070 0.006 0.000 2.526 28 H HA 0.153 4.709 4.556 -0.000 0.000 0.274 28 H C -0.160 175.182 175.328 0.023 0.000 0.999 28 H CA -0.587 55.470 56.048 0.015 0.000 1.157 28 H CB 0.209 29.983 29.762 0.021 0.000 1.407 28 H HN 0.208 nan 8.280 nan 0.000 0.568 29 N N 0.425 119.203 118.700 0.131 0.000 2.741 29 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 29 N C 0.699 176.266 175.510 0.095 0.000 1.115 29 N CA 0.533 53.636 53.050 0.089 0.000 0.724 29 N CB -1.446 37.080 38.487 0.065 0.000 1.090 29 N HN 0.463 nan 8.380 nan 0.000 0.558 30 L N -1.112 120.186 121.223 0.126 0.000 2.307 30 L HA 0.161 4.501 4.340 -0.000 0.000 0.211 30 L C 0.812 177.772 176.870 0.150 0.000 1.099 30 L CA 0.556 55.499 54.840 0.171 0.000 0.816 30 L CB 0.109 42.281 42.059 0.189 0.000 0.952 30 L HN 0.135 nan 8.230 nan 0.000 0.455 31 L N -0.129 121.152 121.223 0.097 0.000 2.408 31 L HA 0.531 4.871 4.340 -0.000 0.000 0.268 31 L C -0.918 175.976 176.870 0.041 0.000 0.986 31 L CA -0.282 54.600 54.840 0.070 0.000 0.820 31 L CB 1.620 43.703 42.059 0.041 0.000 1.303 31 L HN -0.279 nan 8.230 nan 0.000 0.411 32 K N 3.849 124.264 120.400 0.025 0.000 2.426 32 K HA 0.646 4.966 4.320 -0.000 0.000 0.254 32 K C -1.875 174.599 176.600 -0.210 0.000 0.936 32 K CA -0.493 55.785 56.287 -0.015 0.000 0.801 32 K CB 1.904 34.494 32.500 0.151 0.000 1.139 32 K HN 0.462 nan 8.250 nan 0.000 0.424 33 V N 3.683 123.470 119.914 -0.212 0.000 2.376 33 V HA 0.356 4.476 4.120 -0.000 0.000 0.287 33 V C -0.248 175.638 176.094 -0.347 0.000 1.015 33 V CA -0.838 61.269 62.300 -0.323 0.000 0.834 33 V CB 1.472 33.181 31.823 -0.190 0.000 1.001 33 V HN 0.711 nan 8.190 nan 0.000 0.428 34 E N 3.681 123.582 120.200 -0.497 0.000 2.176 34 E HA 0.579 4.929 4.350 -0.000 0.000 0.267 34 E C -1.287 174.952 176.600 -0.602 0.000 0.893 34 E CA -0.400 55.712 56.400 -0.480 0.000 0.761 34 E CB 1.557 31.073 29.700 -0.307 0.000 1.133 34 E HN 0.740 nan 8.360 nan 0.000 0.409 35 C N 4.772 123.691 119.300 -0.634 0.000 2.435 35 C HA 0.565 5.025 4.460 -0.000 0.000 0.333 35 C C -0.883 173.760 174.990 -0.579 0.000 1.202 35 C CA -0.735 57.987 59.018 -0.493 0.000 1.830 35 C CB 0.401 27.925 27.740 -0.360 0.000 2.326 35 C HN 0.689 nan 8.230 nan 0.000 0.507 36 W N 2.340 123.626 121.300 -0.023 0.000 2.839 36 W HA 0.314 4.974 4.660 -0.000 0.000 0.334 36 W C -0.535 176.026 176.519 0.071 0.000 1.064 36 W CA -0.332 57.067 57.345 0.089 0.000 1.236 36 W CB 1.537 31.059 29.460 0.103 0.000 1.405 36 W HN 0.605 nan 8.180 nan 0.000 0.478 37 N N 4.017 122.910 118.700 0.321 0.000 2.444 37 N HA 0.308 5.048 4.740 -0.000 0.000 0.262 37 N C -1.786 173.898 175.510 0.289 0.000 0.974 37 N CA -2.169 50.996 53.050 0.193 0.000 0.933 37 N CB 2.299 40.839 38.487 0.087 0.000 1.137 37 N HN -0.070 nan 8.380 nan 0.000 0.498 38 P HA -0.149 nan 4.420 nan 0.000 0.217 38 P C 1.195 178.609 177.300 0.190 0.000 1.148 38 P CA 1.132 64.328 63.100 0.159 0.000 0.834 38 P CB 0.302 32.023 31.700 0.035 0.000 0.783 39 R N -0.076 120.478 120.500 0.090 0.000 2.127 39 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 39 R C 1.203 177.500 176.300 -0.006 0.000 1.134 39 R CA 1.557 57.674 56.100 0.028 0.000 0.975 39 R CB -0.530 29.763 30.300 -0.011 0.000 0.865 39 R HN 0.125 nan 8.270 nan 0.000 0.447 40 D N -0.677 119.736 120.400 0.021 0.000 2.348 40 D HA -0.115 4.525 4.640 -0.000 0.000 0.216 40 D C 0.478 176.509 176.300 -0.448 0.000 0.970 40 D CA 0.913 54.799 54.000 -0.189 0.000 0.889 40 D CB 0.066 40.735 40.800 -0.218 0.000 0.912 40 D HN 0.259 nan 8.370 nan 0.000 0.524 41 F N 0.259 120.103 119.950 -0.177 0.000 2.641 41 F HA 0.115 4.642 4.527 -0.000 0.000 0.302 41 F C 1.216 176.710 175.800 -0.509 0.000 1.098 41 F CA -0.338 57.490 58.000 -0.287 0.000 1.318 41 F CB -0.157 38.768 39.000 -0.124 0.000 1.035 41 F HN -0.264 nan 8.300 nan 0.000 0.551 42 T N -3.434 110.928 114.554 -0.320 0.000 2.899 42 T HA 0.325 4.675 4.350 -0.000 0.000 0.284 42 T C 0.378 174.721 174.700 -0.596 0.000 1.004 42 T CA -0.178 61.742 62.100 -0.300 0.000 1.043 42 T CB 1.078 69.888 68.868 -0.097 0.000 1.013 42 T HN 0.101 nan 8.240 nan 0.000 0.518 43 F N -0.632 119.335 119.950 0.028 0.000 2.784 43 F HA 0.219 4.746 4.527 -0.000 0.000 0.323 43 F C 1.118 176.917 175.800 -0.001 0.000 1.085 43 F CA -0.866 57.140 58.000 0.010 0.000 1.196 43 F CB 0.439 39.447 39.000 0.014 0.000 1.053 43 F HN 0.633 nan 8.300 nan 0.000 0.578 44 D N 1.505 121.989 120.400 0.140 0.000 2.344 44 D HA 0.012 4.652 4.640 -0.000 0.000 0.244 44 D C 1.154 177.459 176.300 0.009 0.000 1.134 44 D CA -0.235 53.813 54.000 0.080 0.000 0.930 44 D CB 1.242 42.092 40.800 0.083 0.000 1.175 44 D HN 0.094 nan 8.370 nan 0.000 0.437 45 K N -0.011 120.353 120.400 -0.060 0.000 2.074 45 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 45 K C 1.141 177.556 176.600 -0.307 0.000 1.048 45 K CA 1.262 57.420 56.287 -0.216 0.000 0.926 45 K CB -0.061 32.230 32.500 -0.348 0.000 0.713 45 K HN 0.474 nan 8.250 nan 0.000 0.444 46 H N 0.541 119.621 119.070 0.017 0.000 2.517 46 H HA 0.142 4.698 4.556 -0.000 0.000 0.282 46 H C -0.346 174.986 175.328 0.007 0.000 1.023 46 H CA 0.196 56.251 56.048 0.012 0.000 1.169 46 H CB 0.324 30.093 29.762 0.012 0.000 1.454 46 H HN 0.161 nan 8.280 nan 0.000 0.556 47 K N 1.404 121.842 120.400 0.063 0.000 3.451 47 K HA -0.127 4.193 4.320 -0.000 0.000 0.273 47 K C -0.434 176.195 176.600 0.049 0.000 0.944 47 K CA 0.389 56.694 56.287 0.029 0.000 0.734 47 K CB -1.624 30.880 32.500 0.006 0.000 1.437 47 K HN 0.190 nan 8.250 nan 0.000 0.454 48 T N 0.557 115.145 114.554 0.058 0.000 2.834 48 T HA 0.223 4.573 4.350 -0.000 0.000 0.298 48 T C 1.498 176.213 174.700 0.024 0.000 0.966 48 T CA -0.049 62.075 62.100 0.041 0.000 1.141 48 T CB 1.138 70.027 68.868 0.034 0.000 0.905 48 T HN 0.342 nan 8.240 nan 0.000 0.535 49 V N -0.767 119.161 119.914 0.024 0.000 3.477 49 V HA 0.303 4.423 4.120 -0.000 0.000 0.297 49 V C 0.233 176.331 176.094 0.005 0.000 1.433 49 V CA -0.493 61.831 62.300 0.041 0.000 1.052 49 V CB -0.247 31.627 31.823 0.084 0.000 0.895 49 V HN 0.797 nan 8.190 nan 0.000 0.438 50 D N -0.902 119.420 120.400 -0.130 0.000 2.497 50 D HA 0.692 5.332 4.640 -0.000 0.000 0.243 50 D C -1.191 174.974 176.300 -0.225 0.000 1.039 50 D CA -0.256 53.535 54.000 -0.348 0.000 1.052 50 D CB 2.425 42.713 40.800 -0.853 0.000 1.344 50 D HN 0.071 nan 8.370 nan 0.000 0.553 51 D N -1.750 118.506 120.400 -0.240 0.000 2.622 51 D HA 0.335 4.975 4.640 -0.000 0.000 0.255 51 D C -1.200 174.987 176.300 -0.188 0.000 1.246 51 D CA -0.560 53.334 54.000 -0.177 0.000 0.795 51 D CB 1.786 42.501 40.800 -0.142 0.000 1.369 51 D HN 0.164 nan 8.370 nan 0.000 0.425 52 R N 1.299 121.687 120.500 -0.187 0.000 2.438 52 R HA 0.442 4.782 4.340 -0.000 0.000 0.287 52 R C -1.787 174.373 176.300 -0.232 0.000 1.077 52 R CA -0.977 55.013 56.100 -0.183 0.000 1.034 52 R CB 0.273 30.472 30.300 -0.167 0.000 0.993 52 R HN 0.205 nan 8.270 nan 0.000 0.459 53 P HA 0.074 nan 4.420 nan 0.000 0.280 53 P C -0.977 176.266 177.300 -0.094 0.000 1.244 53 P CA -0.289 62.744 63.100 -0.111 0.000 0.784 53 P CB 0.562 32.245 31.700 -0.028 0.000 0.913 54 Y N 1.034 121.332 120.300 -0.004 0.000 2.497 54 Y HA 0.326 4.876 4.550 -0.000 0.000 0.334 54 Y C 2.054 177.954 175.900 -0.000 0.000 1.199 54 Y CA 2.021 60.119 58.100 -0.003 0.000 1.425 54 Y CB 0.102 38.561 38.460 -0.003 0.000 1.291 54 Y HN 0.822 nan 8.280 nan 0.000 0.562 55 G N 0.666 109.576 108.800 0.184 0.000 2.194 55 G HA2 0.051 4.011 3.960 -0.000 0.000 0.236 55 G HA3 0.051 4.011 3.960 -0.000 0.000 0.236 55 G C 0.690 175.627 174.900 0.062 0.000 0.987 55 G CA 0.213 45.373 45.100 0.099 0.000 0.635 55 G HN 1.751 nan 8.290 nan 0.000 0.520 56 G N -0.490 108.340 108.800 0.050 0.000 2.512 56 G HA2 0.445 4.405 3.960 -0.000 0.000 0.254 56 G HA3 0.445 4.405 3.960 -0.000 0.000 0.254 56 G C 1.278 176.189 174.900 0.019 0.000 1.199 56 G CA 1.667 46.782 45.100 0.024 0.000 0.941 56 G HN 2.770 nan 8.290 nan 0.000 0.569 57 G N -0.826 107.983 108.800 0.016 0.000 2.716 57 G HA2 0.378 4.338 3.960 -0.000 0.000 0.686 57 G HA3 0.378 4.338 3.960 -0.000 0.000 0.686 57 G C -1.246 173.661 174.900 0.012 0.000 1.337 57 G CA 0.667 45.777 45.100 0.017 0.000 0.829 57 G HN 1.575 nan 8.290 nan 0.000 0.599 58 P HA 0.544 nan 4.420 nan 0.000 0.272 58 P C 0.795 178.106 177.300 0.018 0.000 1.240 58 P CA 1.393 64.501 63.100 0.014 0.000 0.791 58 P CB 0.765 32.475 31.700 0.018 0.000 0.978 59 G N 0.342 109.153 108.800 0.018 0.000 2.699 59 G HA2 0.064 4.024 3.960 -0.000 0.000 0.686 59 G HA3 0.064 4.024 3.960 -0.000 0.000 0.686 59 G C -0.780 174.118 174.900 -0.003 0.000 1.301 59 G CA -0.708 44.410 45.100 0.030 0.000 0.816 59 G HN 0.529 nan 8.290 nan 0.000 0.595 60 M N -0.325 119.268 119.600 -0.011 0.000 2.819 60 M HA 0.793 5.273 4.480 -0.000 0.000 0.300 60 M C 0.256 176.521 176.300 -0.060 0.000 1.237 60 M CA -0.680 54.552 55.300 -0.112 0.000 0.813 60 M CB 1.664 34.091 32.600 -0.288 0.000 1.755 60 M HN 0.597 nan 8.290 nan 0.000 0.484 61 L N 0.409 121.557 121.223 -0.126 0.000 2.327 61 L HA 0.557 4.897 4.340 -0.000 0.000 0.258 61 L C -0.456 176.393 176.870 -0.034 0.000 1.024 61 L CA -1.021 53.819 54.840 0.000 0.000 0.825 61 L CB 1.914 43.971 42.059 -0.003 0.000 1.386 61 L HN 0.507 nan 8.230 nan 0.000 0.417 62 M N 1.952 121.640 119.600 0.146 0.000 2.239 62 M HA 0.168 4.648 4.480 -0.000 0.000 0.348 62 M C -0.031 176.278 176.300 0.015 0.000 1.239 62 M CA 0.392 55.784 55.300 0.153 0.000 1.114 62 M CB 0.658 33.352 32.600 0.157 0.000 1.641 62 M HN 0.572 nan 8.290 nan 0.000 0.453 63 M N 3.140 122.736 119.600 -0.008 0.000 2.239 63 M HA 0.032 4.512 4.480 -0.000 0.000 0.348 63 M C 0.686 176.974 176.300 -0.020 0.000 1.239 63 M CA -0.171 55.111 55.300 -0.030 0.000 1.114 63 M CB 0.769 33.355 32.600 -0.023 0.000 1.641 63 M HN 0.566 nan 8.290 nan 0.000 0.453 64 V N 3.654 123.551 119.914 -0.027 0.000 2.237 64 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 64 V C 2.293 178.360 176.094 -0.045 0.000 1.046 64 V CA 2.171 64.450 62.300 -0.036 0.000 1.007 64 V CB -0.862 30.948 31.823 -0.022 0.000 0.638 64 V HN 1.013 nan 8.190 nan 0.000 0.445 65 Q N 0.129 119.922 119.800 -0.012 0.000 2.045 65 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 65 Q C 0.207 176.205 176.000 -0.003 0.000 0.991 65 Q CA 2.800 58.608 55.803 0.007 0.000 0.851 65 Q CB -1.507 27.273 28.738 0.070 0.000 0.911 65 Q HN 0.471 nan 8.270 nan 0.000 0.418 66 P HA -0.126 nan 4.420 nan 0.000 0.216 66 P C 1.557 178.798 177.300 -0.099 0.000 1.153 66 P CA 0.922 64.033 63.100 0.019 0.000 0.848 66 P CB -0.235 31.490 31.700 0.042 0.000 0.787 67 L N -0.101 121.061 121.223 -0.100 0.000 2.027 67 L HA -0.054 4.286 4.340 -0.000 0.000 0.206 67 L C 2.483 179.201 176.870 -0.253 0.000 1.074 67 L CA 1.811 56.562 54.840 -0.147 0.000 0.745 67 L CB -1.042 40.963 42.059 -0.089 0.000 0.898 67 L HN -0.254 nan 8.230 nan 0.000 0.433 68 R N -0.576 119.769 120.500 -0.258 0.000 2.083 68 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 68 R C 1.876 177.806 176.300 -0.616 0.000 1.137 68 R CA 1.977 57.830 56.100 -0.413 0.000 0.951 68 R CB -0.322 29.776 30.300 -0.336 0.000 0.851 68 R HN 0.408 nan 8.270 nan 0.000 0.434 69 D N 0.175 120.313 120.400 -0.436 0.000 2.144 69 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 69 D C 1.708 177.534 176.300 -0.789 0.000 0.984 69 D CA 1.463 55.222 54.000 -0.400 0.000 0.834 69 D CB -0.256 40.507 40.800 -0.063 0.000 0.955 69 D HN 0.417 nan 8.370 nan 0.000 0.465 70 A N 0.644 122.818 122.820 -1.076 0.000 1.898 70 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 70 A C 2.350 179.551 177.584 -0.638 0.000 1.181 70 A CA 0.822 52.101 52.037 -1.263 0.000 0.620 70 A CB -0.671 17.893 19.000 -0.727 0.000 0.819 70 A HN 0.186 nan 8.150 nan 0.000 0.442 71 I N -1.128 119.186 120.570 -0.427 0.000 2.226 71 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 71 I C 2.410 178.432 176.117 -0.159 0.000 1.100 71 I CA 1.302 62.455 61.300 -0.246 0.000 1.374 71 I CB -0.539 37.360 38.000 -0.169 0.000 1.057 71 I HN 0.350 nan 8.210 nan 0.000 0.413 72 H N 0.365 119.276 119.070 -0.264 0.000 2.387 72 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 72 H C 2.437 177.613 175.328 -0.252 0.000 1.090 72 H CA 1.719 57.645 56.048 -0.203 0.000 1.332 72 H CB -0.859 28.821 29.762 -0.137 0.000 1.386 72 H HN 0.246 nan 8.280 nan 0.000 0.516 73 T N 0.477 114.895 114.554 -0.226 0.000 2.777 73 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 73 T C 2.320 176.625 174.700 -0.658 0.000 1.040 73 T CA 1.235 63.140 62.100 -0.326 0.000 1.141 73 T CB -0.401 68.317 68.868 -0.251 0.000 0.868 73 T HN 0.462 nan 8.240 nan 0.000 0.444 74 A N 1.891 124.152 122.820 -0.931 0.000 1.902 74 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 74 A C 2.253 179.606 177.584 -0.386 0.000 1.181 74 A CA 1.572 52.971 52.037 -1.065 0.000 0.623 74 A CB -0.441 18.195 19.000 -0.607 0.000 0.818 74 A HN 0.448 nan 8.150 nan 0.000 0.443 75 K N -0.349 119.916 120.400 -0.225 0.000 2.097 75 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 75 K C 2.265 178.786 176.600 -0.132 0.000 1.049 75 K CA 1.071 57.291 56.287 -0.110 0.000 0.933 75 K CB -0.311 32.146 32.500 -0.072 0.000 0.717 75 K HN 0.454 nan 8.250 nan 0.000 0.442 76 A N 1.436 124.162 122.820 -0.157 0.000 1.930 76 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 76 A C 2.337 179.850 177.584 -0.118 0.000 1.175 76 A CA 1.763 53.729 52.037 -0.119 0.000 0.627 76 A CB -0.534 18.411 19.000 -0.091 0.000 0.815 76 A HN 0.327 nan 8.150 nan 0.000 0.443 77 A N -0.406 122.329 122.820 -0.141 0.000 1.929 77 A HA 0.300 4.620 4.320 -0.000 0.000 0.216 77 A C 2.410 179.839 177.584 -0.258 0.000 1.176 77 A CA 1.667 53.654 52.037 -0.084 0.000 0.628 77 A CB -0.753 18.327 19.000 0.133 0.000 0.816 77 A HN 0.945 nan 8.150 nan 0.000 0.444 78 A N -1.269 121.364 122.820 -0.312 0.000 1.968 78 A HA 0.421 4.741 4.320 -0.000 0.000 0.217 78 A C 1.789 179.194 177.584 -0.298 0.000 1.169 78 A CA 1.645 53.379 52.037 -0.505 0.000 0.638 78 A CB -1.075 17.810 19.000 -0.192 0.000 0.812 78 A HN 2.077 nan 8.150 nan 0.000 0.446 79 G N -0.863 107.830 108.800 -0.180 0.000 2.632 79 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.224 79 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.224 79 G C -0.712 174.137 174.900 -0.085 0.000 1.341 79 G CA -0.058 44.968 45.100 -0.125 0.000 0.880 79 G HN 0.505 nan 8.290 nan 0.000 0.566 80 E N 0.565 120.727 120.200 -0.065 0.000 2.343 80 E HA 0.508 4.858 4.350 -0.000 0.000 0.269 80 E C 1.118 177.703 176.600 -0.026 0.000 1.047 80 E CA 1.178 57.555 56.400 -0.039 0.000 0.874 80 E CB 0.865 30.545 29.700 -0.033 0.000 1.033 80 E HN 2.222 nan 8.360 nan 0.000 0.409 81 G N 0.892 109.689 108.800 -0.005 0.000 2.176 81 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.232 81 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.232 81 G C 0.297 175.219 174.900 0.038 0.000 0.986 81 G CA -0.140 44.969 45.100 0.014 0.000 0.643 81 G HN 0.783 nan 8.290 nan 0.000 0.522 82 A N 0.584 123.430 122.820 0.043 0.000 2.302 82 A HA 0.645 4.965 4.320 -0.000 0.000 0.295 82 A C 0.454 178.093 177.584 0.092 0.000 1.235 82 A CA 0.423 52.517 52.037 0.095 0.000 0.876 82 A CB 0.421 19.496 19.000 0.125 0.000 1.133 82 A HN 0.572 nan 8.150 nan 0.000 0.533 83 K N 3.005 123.465 120.400 0.099 0.000 2.297 83 K HA 0.427 4.747 4.320 -0.000 0.000 0.286 83 K C -0.935 175.727 176.600 0.104 0.000 1.053 83 K CA -0.297 56.046 56.287 0.094 0.000 0.940 83 K CB 0.626 33.181 32.500 0.091 0.000 1.019 83 K HN 0.407 nan 8.250 nan 0.000 0.475 84 V N 6.767 126.743 119.914 0.103 0.000 2.383 84 V HA 0.346 4.466 4.120 -0.000 0.000 0.275 84 V C 0.099 176.278 176.094 0.142 0.000 1.036 84 V CA -0.603 61.763 62.300 0.109 0.000 0.889 84 V CB 0.890 32.766 31.823 0.088 0.000 0.985 84 V HN 0.692 nan 8.190 nan 0.000 0.459 85 I N 4.873 125.534 120.570 0.152 0.000 2.474 85 I HA 0.434 4.604 4.170 -0.000 0.000 0.294 85 I C -1.023 175.247 176.117 0.256 0.000 1.005 85 I CA -0.754 60.674 61.300 0.213 0.000 1.113 85 I CB 2.005 40.094 38.000 0.149 0.000 1.289 85 I HN 0.639 nan 8.210 nan 0.000 0.436 86 Y N 6.625 127.008 120.300 0.139 0.000 2.328 86 Y HA 0.429 4.979 4.550 -0.000 0.000 0.337 86 Y C -0.856 175.121 175.900 0.129 0.000 0.966 86 Y CA -1.219 56.944 58.100 0.106 0.000 1.136 86 Y CB 1.001 39.508 38.460 0.079 0.000 1.170 86 Y HN 0.300 nan 8.280 nan 0.000 0.470 87 L N 5.845 126.905 121.223 -0.273 0.000 2.361 87 L HA 0.286 4.626 4.340 -0.000 0.000 0.278 87 L C -0.065 176.382 176.870 -0.705 0.000 1.113 87 L CA 0.416 55.077 54.840 -0.299 0.000 0.849 87 L CB 0.463 42.452 42.059 -0.117 0.000 1.155 87 L HN 0.748 nan 8.230 nan 0.000 0.452 88 S N 5.346 120.784 115.700 -0.437 0.000 2.535 88 S HA 0.525 4.995 4.470 -0.000 0.000 0.272 88 S C -2.192 172.300 174.600 -0.180 0.000 1.149 88 S CA -0.771 57.198 58.200 -0.385 0.000 0.888 88 S CB 2.235 65.179 63.200 -0.427 0.000 1.110 88 S HN 0.417 nan 8.310 nan 0.000 0.463 89 P HA -0.002 nan 4.420 nan 0.000 0.230 89 P C 0.473 177.714 177.300 -0.097 0.000 1.158 89 P CA 0.838 63.864 63.100 -0.124 0.000 0.769 89 P CB 0.131 31.771 31.700 -0.100 0.000 0.807 90 Q N -0.209 119.549 119.800 -0.071 0.000 2.360 90 Q HA 0.226 4.566 4.340 -0.000 0.000 0.202 90 Q C 1.314 177.270 176.000 -0.072 0.000 0.915 90 Q CA 0.107 55.880 55.803 -0.051 0.000 0.943 90 Q CB -0.194 28.540 28.738 -0.007 0.000 1.064 90 Q HN 0.209 nan 8.270 nan 0.000 0.511 91 G N 0.098 108.840 108.800 -0.097 0.000 2.543 91 G HA2 0.221 4.181 3.960 -0.000 0.000 0.290 91 G HA3 0.221 4.181 3.960 -0.000 0.000 0.290 91 G C -0.814 173.962 174.900 -0.207 0.000 1.310 91 G CA -0.813 44.203 45.100 -0.139 0.000 1.025 91 G HN 0.200 nan 8.290 nan 0.000 0.502 92 R N 0.206 120.476 120.500 -0.382 0.000 2.458 92 R HA 0.096 4.436 4.340 -0.000 0.000 0.303 92 R C 0.280 176.413 176.300 -0.279 0.000 1.013 92 R CA -0.187 55.630 56.100 -0.470 0.000 1.026 92 R CB 0.201 29.924 30.300 -0.960 0.000 0.948 92 R HN 0.401 nan 8.270 nan 0.000 0.417 93 K N 4.809 125.110 120.400 -0.166 0.000 2.412 93 K HA -0.006 4.314 4.320 -0.000 0.000 0.284 93 K C -0.294 176.325 176.600 0.031 0.000 1.046 93 K CA -0.382 55.864 56.287 -0.069 0.000 0.999 93 K CB 0.426 32.875 32.500 -0.086 0.000 0.941 93 K HN 0.471 nan 8.250 nan 0.000 0.474 94 L N 5.182 126.492 121.223 0.145 0.000 2.453 94 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 94 L C -0.708 176.203 176.870 0.070 0.000 1.182 94 L CA 0.898 55.877 54.840 0.232 0.000 0.858 94 L CB 0.438 42.606 42.059 0.182 0.000 1.120 94 L HN 0.911 nan 8.230 nan 0.000 0.474 95 D N 1.446 121.887 120.400 0.068 0.000 2.643 95 D HA 0.171 4.811 4.640 -0.000 0.000 0.283 95 D C 0.160 176.445 176.300 -0.025 0.000 1.242 95 D CA -0.610 53.355 54.000 -0.058 0.000 0.863 95 D CB 0.773 41.525 40.800 -0.081 0.000 1.382 95 D HN 0.338 nan 8.370 nan 0.000 0.444 96 Q N 0.284 120.041 119.800 -0.072 0.000 2.197 96 Q HA 0.027 4.367 4.340 -0.000 0.000 0.207 96 Q C 1.929 177.951 176.000 0.037 0.000 0.984 96 Q CA 2.510 58.337 55.803 0.040 0.000 0.869 96 Q CB -0.839 27.979 28.738 0.133 0.000 0.906 96 Q HN 0.723 nan 8.270 nan 0.000 0.426 97 G N -1.047 107.773 108.800 0.033 0.000 2.402 97 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 97 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 97 G C 1.370 176.294 174.900 0.040 0.000 1.162 97 G CA 0.595 45.712 45.100 0.029 0.000 0.777 97 G HN 0.533 nan 8.290 nan 0.000 0.539 98 G N 0.308 109.176 108.800 0.113 0.000 2.422 98 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.218 98 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.218 98 G C 1.755 176.658 174.900 0.006 0.000 1.140 98 G CA 1.105 46.355 45.100 0.252 0.000 0.775 98 G HN 0.317 nan 8.290 nan 0.000 0.545 99 V N 1.828 121.714 119.914 -0.047 0.000 2.295 99 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 99 V C 3.374 179.315 176.094 -0.255 0.000 1.049 99 V CA 2.506 64.733 62.300 -0.122 0.000 1.024 99 V CB -1.091 30.744 31.823 0.020 0.000 0.648 99 V HN 0.651 nan 8.190 nan 0.000 0.447 100 T N -1.816 112.529 114.554 -0.347 0.000 2.833 100 T HA -0.262 4.088 4.350 -0.000 0.000 0.269 100 T C 1.731 176.260 174.700 -0.285 0.000 1.054 100 T CA 1.806 63.580 62.100 -0.545 0.000 1.135 100 T CB -0.323 68.273 68.868 -0.454 0.000 0.869 100 T HN 0.614 nan 8.240 nan 0.000 0.466 101 E N 0.823 120.938 120.200 -0.143 0.000 2.047 101 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 101 E C 2.216 178.770 176.600 -0.076 0.000 0.987 101 E CA 0.821 57.189 56.400 -0.054 0.000 0.799 101 E CB -0.241 29.496 29.700 0.062 0.000 0.752 101 E HN 0.547 nan 8.360 nan 0.000 0.449 102 L N 0.415 121.548 121.223 -0.150 0.000 2.083 102 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 102 L C 2.524 179.316 176.870 -0.132 0.000 1.083 102 L CA 0.915 55.635 54.840 -0.200 0.000 0.752 102 L CB -0.357 41.461 42.059 -0.402 0.000 0.899 102 L HN 0.192 nan 8.230 nan 0.000 0.433 103 A N -0.735 121.998 122.820 -0.145 0.000 2.172 103 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 103 A C 2.082 179.636 177.584 -0.050 0.000 1.154 103 A CA 0.989 52.973 52.037 -0.087 0.000 0.701 103 A CB -0.340 18.576 19.000 -0.140 0.000 0.789 103 A HN 0.504 nan 8.150 nan 0.000 0.465 104 Q N 0.225 119.990 119.800 -0.058 0.000 2.472 104 Q HA 0.029 4.369 4.340 -0.000 0.000 0.208 104 Q C -0.264 175.743 176.000 0.012 0.000 0.958 104 Q CA -0.018 55.773 55.803 -0.020 0.000 0.932 104 Q CB 0.060 28.784 28.738 -0.023 0.000 1.007 104 Q HN 0.598 nan 8.270 nan 0.000 0.508 105 N N 0.784 119.492 118.700 0.013 0.000 2.499 105 N HA 0.028 4.768 4.740 -0.000 0.000 0.281 105 N C 0.562 176.114 175.510 0.070 0.000 1.098 105 N CA 0.031 53.105 53.050 0.040 0.000 0.979 105 N CB 1.296 39.804 38.487 0.035 0.000 1.121 105 N HN 0.122 nan 8.380 nan 0.000 0.466 106 Q N 1.211 121.065 119.800 0.089 0.000 2.302 106 Q HA 0.109 4.449 4.340 -0.000 0.000 0.202 106 Q C -0.215 175.890 176.000 0.176 0.000 0.936 106 Q CA 1.157 57.032 55.803 0.120 0.000 0.886 106 Q CB 0.455 29.252 28.738 0.098 0.000 0.986 106 Q HN 0.495 nan 8.270 nan 0.000 0.487 107 K N 0.322 120.830 120.400 0.180 0.000 2.427 107 K HA 0.642 4.962 4.320 -0.000 0.000 0.252 107 K C -0.966 175.778 176.600 0.241 0.000 0.931 107 K CA -0.314 56.156 56.287 0.305 0.000 0.793 107 K CB 2.377 35.043 32.500 0.276 0.000 1.211 107 K HN -0.120 nan 8.250 nan 0.000 0.426 108 L N 3.379 124.756 121.223 0.257 0.000 2.434 108 L HA 0.597 4.937 4.340 -0.000 0.000 0.260 108 L C -1.023 175.920 176.870 0.121 0.000 0.983 108 L CA -0.970 53.950 54.840 0.134 0.000 0.820 108 L CB 2.168 44.244 42.059 0.028 0.000 1.361 108 L HN 0.528 nan 8.230 nan 0.000 0.410 109 I N 3.328 123.965 120.570 0.112 0.000 2.418 109 I HA 0.404 4.574 4.170 -0.000 0.000 0.287 109 I C -0.884 175.268 176.117 0.059 0.000 1.008 109 I CA -0.436 60.919 61.300 0.091 0.000 1.104 109 I CB 1.964 40.049 38.000 0.142 0.000 1.264 109 I HN 0.314 nan 8.210 nan 0.000 0.438 110 L N 7.030 128.268 121.223 0.024 0.000 2.287 110 L HA 0.519 4.859 4.340 -0.000 0.000 0.287 110 L C -0.509 176.416 176.870 0.090 0.000 1.022 110 L CA -0.933 53.940 54.840 0.055 0.000 0.814 110 L CB 1.694 43.771 42.059 0.030 0.000 1.217 110 L HN 0.250 nan 8.230 nan 0.000 0.420 111 V N 2.260 122.268 119.914 0.157 0.000 2.383 111 V HA 0.215 4.335 4.120 -0.000 0.000 0.275 111 V C -0.026 176.231 176.094 0.272 0.000 1.036 111 V CA -0.401 62.015 62.300 0.194 0.000 0.889 111 V CB 1.278 33.224 31.823 0.205 0.000 0.985 111 V HN 0.828 nan 8.190 nan 0.000 0.459 112 C N 5.009 124.437 119.300 0.213 0.000 2.264 112 C HA 0.754 5.214 4.460 -0.000 0.000 0.324 112 C C 1.105 176.224 174.990 0.214 0.000 1.267 112 C CA -0.755 58.392 59.018 0.214 0.000 1.618 112 C CB 0.040 27.917 27.740 0.228 0.000 2.278 112 C HN 1.026 nan 8.230 nan 0.000 0.499 113 G N 2.928 111.888 108.800 0.266 0.000 2.522 113 G HA2 0.758 4.718 3.960 -0.000 0.000 0.304 113 G HA3 0.758 4.718 3.960 -0.000 0.000 0.304 113 G C -0.481 174.476 174.900 0.096 0.000 1.210 113 G CA -0.278 44.962 45.100 0.235 0.000 0.960 113 G HN 0.649 nan 8.290 nan 0.000 0.497 114 R N -1.505 119.000 120.500 0.007 0.000 2.846 114 R HA 0.465 4.805 4.340 -0.000 0.000 0.263 114 R C -0.335 175.864 176.300 -0.168 0.000 1.080 114 R CA -0.622 55.339 56.100 -0.233 0.000 0.961 114 R CB 0.637 30.578 30.300 -0.598 0.000 1.231 114 R HN 0.733 nan 8.270 nan 0.000 0.465 115 Y N -0.216 120.142 120.300 0.097 0.000 2.904 115 Y HA -0.372 4.178 4.550 -0.000 0.000 0.466 115 Y C 1.468 177.409 175.900 0.069 0.000 1.202 115 Y CA 0.943 59.086 58.100 0.071 0.000 2.492 115 Y CB -0.984 37.509 38.460 0.055 0.000 1.237 115 Y HN 0.507 nan 8.280 nan 0.000 0.633 116 E N 2.375 122.735 120.200 0.266 0.000 2.489 116 E HA 0.331 4.681 4.350 -0.000 0.000 0.193 116 E C 1.008 177.705 176.600 0.160 0.000 1.057 116 E CA 1.067 57.563 56.400 0.160 0.000 0.866 116 E CB 0.380 30.150 29.700 0.116 0.000 0.916 116 E HN 0.751 nan 8.360 nan 0.000 0.500 117 G N 1.216 110.139 108.800 0.204 0.000 2.265 117 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.246 117 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.246 117 G C -0.801 174.203 174.900 0.173 0.000 1.299 117 G CA -0.381 44.853 45.100 0.224 0.000 1.117 117 G HN 0.178 nan 8.290 nan 0.000 0.485 118 I N -2.128 118.499 120.570 0.096 0.000 3.002 118 I HA 0.696 4.866 4.170 -0.000 0.000 0.310 118 I C -0.584 175.509 176.117 -0.041 0.000 1.087 118 I CA -0.994 60.290 61.300 -0.027 0.000 1.017 118 I CB 2.287 40.160 38.000 -0.211 0.000 1.226 118 I HN 0.559 nan 8.210 nan 0.000 0.443 119 D N 2.624 122.996 120.400 -0.046 0.000 2.487 119 D HA -0.078 4.562 4.640 -0.000 0.000 0.243 119 D C 0.767 177.043 176.300 -0.041 0.000 1.154 119 D CA 0.527 54.514 54.000 -0.020 0.000 0.876 119 D CB 1.392 42.186 40.800 -0.011 0.000 1.161 119 D HN 0.748 nan 8.370 nan 0.000 0.478 120 E N 3.671 123.867 120.200 -0.007 0.000 2.160 120 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 120 E C 1.804 178.394 176.600 -0.017 0.000 0.991 120 E CA 1.360 57.755 56.400 -0.007 0.000 0.810 120 E CB 0.169 29.879 29.700 0.016 0.000 0.742 120 E HN 0.474 nan 8.360 nan 0.000 0.466 121 R N -0.507 119.987 120.500 -0.010 0.000 2.148 121 R HA -0.010 4.330 4.340 -0.000 0.000 0.227 121 R C 2.324 178.609 176.300 -0.024 0.000 1.103 121 R CA 1.016 57.111 56.100 -0.010 0.000 0.983 121 R CB -0.206 30.095 30.300 0.002 0.000 0.874 121 R HN 0.251 nan 8.270 nan 0.000 0.451 122 L N 0.263 121.456 121.223 -0.051 0.000 2.156 122 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 122 L C 2.198 179.019 176.870 -0.082 0.000 1.095 122 L CA 1.042 55.838 54.840 -0.074 0.000 0.770 122 L CB -0.250 41.737 42.059 -0.119 0.000 0.914 122 L HN 0.184 nan 8.230 nan 0.000 0.439 123 I N -0.522 119.990 120.570 -0.097 0.000 2.286 123 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 123 I C 2.494 178.603 176.117 -0.014 0.000 1.115 123 I CA 1.333 62.591 61.300 -0.070 0.000 1.392 123 I CB -0.224 37.749 38.000 -0.044 0.000 1.065 123 I HN 0.364 nan 8.210 nan 0.000 0.418 124 Q N -0.031 119.762 119.800 -0.011 0.000 2.123 124 Q HA -0.152 4.188 4.340 -0.000 0.000 0.199 124 Q C 2.225 178.228 176.000 0.006 0.000 0.966 124 Q CA 2.085 57.889 55.803 0.002 0.000 0.845 124 Q CB -0.126 28.613 28.738 0.001 0.000 0.907 124 Q HN 0.618 nan 8.270 nan 0.000 0.439 125 T N -2.241 112.315 114.554 0.003 0.000 3.051 125 T HA 0.073 4.423 4.350 -0.000 0.000 0.255 125 T C 1.373 176.089 174.700 0.026 0.000 1.085 125 T CA 0.423 62.532 62.100 0.014 0.000 1.109 125 T CB 0.296 69.176 68.868 0.020 0.000 0.921 125 T HN 0.055 nan 8.240 nan 0.000 0.488 126 E N 0.239 120.449 120.200 0.017 0.000 2.474 126 E HA 0.299 4.649 4.350 -0.000 0.000 0.215 126 E C 0.142 176.761 176.600 0.031 0.000 0.867 126 E CA -0.094 56.323 56.400 0.029 0.000 1.135 126 E CB 0.807 30.514 29.700 0.013 0.000 1.147 126 E HN 0.422 nan 8.360 nan 0.000 0.534 127 I N 2.598 123.185 120.570 0.028 0.000 2.385 127 I HA 0.120 4.290 4.170 -0.000 0.000 0.294 127 I C 1.018 177.180 176.117 0.075 0.000 0.988 127 I CA -0.065 61.274 61.300 0.065 0.000 1.265 127 I CB 1.156 39.204 38.000 0.081 0.000 1.388 127 I HN -0.151 nan 8.210 nan 0.000 0.480 128 D N 3.727 124.186 120.400 0.099 0.000 2.259 128 D HA 0.075 4.715 4.640 -0.000 0.000 0.216 128 D C 0.175 176.543 176.300 0.112 0.000 0.961 128 D CA 1.014 55.070 54.000 0.094 0.000 0.878 128 D CB 0.805 41.665 40.800 0.100 0.000 1.009 128 D HN 0.583 nan 8.370 nan 0.000 0.490 129 E N 0.223 120.526 120.200 0.171 0.000 2.356 129 E HA 0.345 4.695 4.350 -0.000 0.000 0.275 129 E C -1.000 175.743 176.600 0.238 0.000 0.904 129 E CA -0.492 56.019 56.400 0.184 0.000 0.757 129 E CB 2.643 32.540 29.700 0.328 0.000 1.232 129 E HN -0.090 nan 8.360 nan 0.000 0.442 130 E N 1.516 121.767 120.200 0.084 0.000 2.166 130 E HA 0.364 4.714 4.350 -0.000 0.000 0.275 130 E C -1.327 175.237 176.600 -0.060 0.000 0.941 130 E CA -0.537 55.920 56.400 0.094 0.000 0.784 130 E CB 1.354 31.085 29.700 0.051 0.000 1.115 130 E HN 0.269 nan 8.360 nan 0.000 0.399 131 W N 1.257 122.525 121.300 -0.055 0.000 2.883 131 W HA 0.337 4.997 4.660 -0.000 0.000 0.335 131 W C -0.135 176.315 176.519 -0.115 0.000 1.083 131 W CA -0.526 56.777 57.345 -0.069 0.000 1.233 131 W CB 2.156 31.590 29.460 -0.045 0.000 1.412 131 W HN 0.271 nan 8.180 nan 0.000 0.490 132 S N 3.079 118.837 115.700 0.097 0.000 2.537 132 S HA 0.487 4.957 4.470 -0.000 0.000 0.301 132 S C 0.481 175.078 174.600 -0.005 0.000 1.092 132 S CA -0.738 57.446 58.200 -0.026 0.000 1.048 132 S CB 0.673 63.804 63.200 -0.116 0.000 1.053 132 S HN 0.540 nan 8.310 nan 0.000 0.501 133 I N 1.304 121.829 120.570 -0.076 0.000 3.860 133 I HA 0.605 4.775 4.170 -0.000 0.000 0.319 133 I C 0.766 176.784 176.117 -0.164 0.000 1.279 133 I CA -0.199 61.075 61.300 -0.043 0.000 1.220 133 I CB -0.166 37.854 38.000 0.034 0.000 1.027 133 I HN 0.650 nan 8.210 nan 0.000 0.428 134 G N 0.500 109.029 108.800 -0.451 0.000 2.355 134 G HA2 0.087 4.047 3.960 -0.000 0.000 0.296 134 G HA3 0.087 4.047 3.960 -0.000 0.000 0.296 134 G C -1.763 172.624 174.900 -0.856 0.000 1.507 134 G CA -0.654 44.022 45.100 -0.706 0.000 0.823 134 G HN -0.015 nan 8.290 nan 0.000 0.569 135 D N 1.146 121.261 120.400 -0.475 0.000 2.801 135 D HA 0.397 5.037 4.640 -0.000 0.000 0.232 135 D C -0.391 175.835 176.300 -0.124 0.000 1.128 135 D CA 0.792 54.643 54.000 -0.248 0.000 1.003 135 D CB -0.542 40.207 40.800 -0.084 0.000 1.110 135 D HN 0.423 nan 8.370 nan 0.000 0.477 136 Y N -3.106 117.186 120.300 -0.014 0.000 2.638 136 Y HA 0.588 5.138 4.550 -0.000 0.000 0.335 136 Y C -0.966 174.925 175.900 -0.014 0.000 1.155 136 Y CA -1.579 56.513 58.100 -0.013 0.000 1.046 136 Y CB 0.727 39.178 38.460 -0.015 0.000 1.303 136 Y HN -0.251 nan 8.280 nan 0.000 0.460 137 V N 3.391 123.426 119.914 0.203 0.000 2.417 137 V HA 0.513 4.633 4.120 -0.000 0.000 0.291 137 V C -0.126 176.047 176.094 0.130 0.000 1.024 137 V CA -0.689 61.681 62.300 0.116 0.000 0.861 137 V CB 1.206 33.067 31.823 0.064 0.000 0.985 137 V HN 0.719 nan 8.190 nan 0.000 0.436 138 L N 3.018 124.305 121.223 0.106 0.000 2.331 138 L HA 0.469 4.809 4.340 -0.000 0.000 0.268 138 L C 1.719 178.610 176.870 0.035 0.000 1.015 138 L CA -0.480 54.402 54.840 0.071 0.000 0.807 138 L CB 1.889 43.994 42.059 0.077 0.000 1.293 138 L HN 0.788 nan 8.230 nan 0.000 0.451 139 T N -2.959 111.602 114.554 0.012 0.000 3.085 139 T HA 0.209 4.559 4.350 -0.000 0.000 0.263 139 T C 0.571 175.271 174.700 0.000 0.000 1.127 139 T CA 0.466 62.567 62.100 0.001 0.000 1.103 139 T CB -0.046 68.809 68.868 -0.022 0.000 0.921 139 T HN 0.760 nan 8.240 nan 0.000 0.510 140 G N -1.136 107.669 108.800 0.009 0.000 2.576 140 G HA2 0.496 4.456 3.960 -0.000 0.000 0.290 140 G HA3 0.496 4.456 3.960 -0.000 0.000 0.290 140 G C 0.340 175.260 174.900 0.033 0.000 1.442 140 G CA -0.291 44.825 45.100 0.027 0.000 0.792 140 G HN 0.144 nan 8.290 nan 0.000 0.491 141 G N -0.889 107.947 108.800 0.059 0.000 2.920 141 G HA2 0.210 4.170 3.960 -0.000 0.000 0.208 141 G HA3 0.210 4.170 3.960 -0.000 0.000 0.208 141 G C 1.000 175.950 174.900 0.084 0.000 1.159 141 G CA 0.892 46.023 45.100 0.051 0.000 0.784 141 G HN 0.549 nan 8.290 nan 0.000 0.535 142 E N 0.471 120.721 120.200 0.083 0.000 2.051 142 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 142 E C 2.457 178.973 176.600 -0.139 0.000 0.991 142 E CA 0.562 56.969 56.400 0.011 0.000 0.799 142 E CB -0.237 29.427 29.700 -0.060 0.000 0.748 142 E HN 0.376 nan 8.360 nan 0.000 0.449 143 L N 0.326 121.485 121.223 -0.106 0.000 2.046 143 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 143 L C -0.702 176.143 176.870 -0.041 0.000 1.077 143 L CA 1.191 55.969 54.840 -0.103 0.000 0.747 143 L CB -1.182 40.837 42.059 -0.068 0.000 0.896 143 L HN 0.163 nan 8.230 nan 0.000 0.432 144 P HA -0.149 nan 4.420 nan 0.000 0.217 144 P C 1.458 178.774 177.300 0.026 0.000 1.150 144 P CA 1.668 64.780 63.100 0.021 0.000 0.832 144 P CB 0.026 31.734 31.700 0.013 0.000 0.787 145 A N -0.909 121.946 122.820 0.058 0.000 1.902 145 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 145 A C 2.182 179.835 177.584 0.115 0.000 1.181 145 A CA 1.744 53.853 52.037 0.121 0.000 0.623 145 A CB -1.441 17.728 19.000 0.281 0.000 0.818 145 A HN 0.091 nan 8.150 nan 0.000 0.443 146 M N -0.859 118.768 119.600 0.045 0.000 2.229 146 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 146 M C 2.165 178.467 176.300 0.003 0.000 1.063 146 M CA 1.764 57.067 55.300 0.004 0.000 1.114 146 M CB -0.625 31.878 32.600 -0.162 0.000 1.387 146 M HN 0.436 nan 8.290 nan 0.000 0.420 147 T N 1.323 115.874 114.554 -0.005 0.000 2.746 147 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 147 T C 1.754 176.456 174.700 0.003 0.000 1.039 147 T CA 1.084 63.185 62.100 0.003 0.000 1.142 147 T CB -0.259 68.619 68.868 0.016 0.000 0.866 147 T HN 0.383 nan 8.240 nan 0.000 0.444 148 L N 0.402 121.621 121.223 -0.007 0.000 2.056 148 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 148 L C 2.263 179.114 176.870 -0.032 0.000 1.078 148 L CA 1.385 56.196 54.840 -0.048 0.000 0.749 148 L CB -0.290 41.712 42.059 -0.095 0.000 0.901 148 L HN 0.263 nan 8.230 nan 0.000 0.433 149 I N -0.080 120.491 120.570 0.000 0.000 2.179 149 I HA -0.331 3.839 4.170 -0.000 0.000 0.242 149 I C 2.367 178.497 176.117 0.022 0.000 1.088 149 I CA 1.736 63.044 61.300 0.013 0.000 1.357 149 I CB -0.623 37.406 38.000 0.048 0.000 1.051 149 I HN 0.443 nan 8.210 nan 0.000 0.409 150 D N 1.275 121.689 120.400 0.023 0.000 2.104 150 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 150 D C 2.192 178.509 176.300 0.028 0.000 0.994 150 D CA 1.749 55.761 54.000 0.020 0.000 0.830 150 D CB 0.210 41.017 40.800 0.012 0.000 0.959 150 D HN 0.327 nan 8.370 nan 0.000 0.452 151 A N 0.822 123.664 122.820 0.035 0.000 1.883 151 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 151 A C 2.605 180.277 177.584 0.147 0.000 1.186 151 A CA 2.594 54.674 52.037 0.072 0.000 0.624 151 A CB -1.012 18.024 19.000 0.060 0.000 0.822 151 A HN 0.316 nan 8.150 nan 0.000 0.444 152 V N -2.614 117.365 119.914 0.109 0.000 2.548 152 V HA 0.054 4.174 4.120 -0.000 0.000 0.249 152 V C 2.497 178.698 176.094 0.178 0.000 1.055 152 V CA 1.565 63.964 62.300 0.165 0.000 1.065 152 V CB -1.433 30.410 31.823 0.034 0.000 0.681 152 V HN 0.511 nan 8.190 nan 0.000 0.462 153 A N 0.919 123.794 122.820 0.090 0.000 1.978 153 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 153 A C 2.361 179.962 177.584 0.029 0.000 1.170 153 A CA 1.840 53.913 52.037 0.060 0.000 0.636 153 A CB -0.640 18.379 19.000 0.031 0.000 0.810 153 A HN 0.600 nan 8.150 nan 0.000 0.448 154 R N -1.909 118.580 120.500 -0.018 0.000 2.241 154 R HA -0.065 4.275 4.340 -0.000 0.000 0.224 154 R C 0.670 176.782 176.300 -0.314 0.000 1.101 154 R CA 1.127 57.119 56.100 -0.180 0.000 0.995 154 R CB -0.299 29.835 30.300 -0.277 0.000 0.870 154 R HN 0.583 nan 8.270 nan 0.000 0.463 155 F N 0.174 120.120 119.950 -0.007 0.000 2.727 155 F HA 0.232 4.759 4.527 -0.000 0.000 0.302 155 F C 0.727 176.507 175.800 -0.033 0.000 1.097 155 F CA -0.206 57.785 58.000 -0.014 0.000 1.330 155 F CB 0.372 39.366 39.000 -0.010 0.000 1.084 155 F HN -0.171 nan 8.300 nan 0.000 0.578 156 I N 2.440 123.061 120.570 0.084 0.000 2.352 156 I HA 0.175 4.345 4.170 -0.000 0.000 0.290 156 I C -2.134 173.949 176.117 -0.056 0.000 1.036 156 I CA -2.015 59.288 61.300 0.006 0.000 1.336 156 I CB 0.544 38.569 38.000 0.041 0.000 1.407 156 I HN -0.269 nan 8.210 nan 0.000 0.497 157 P HA 0.009 nan 4.420 nan 0.000 0.261 157 P C 0.826 178.093 177.300 -0.055 0.000 1.183 157 P CA 0.808 63.837 63.100 -0.119 0.000 0.761 157 P CB 0.533 32.114 31.700 -0.198 0.000 0.785 158 G N 1.482 110.278 108.800 -0.007 0.000 2.234 158 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.235 158 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.235 158 G C 0.988 175.915 174.900 0.044 0.000 0.997 158 G CA 0.174 45.297 45.100 0.037 0.000 0.623 158 G HN 0.388 nan 8.290 nan 0.000 0.514 159 V N 1.128 121.055 119.914 0.021 0.000 2.307 159 V HA 0.188 4.308 4.120 -0.000 0.000 0.245 159 V C 2.012 178.103 176.094 -0.006 0.000 1.045 159 V CA 1.994 64.302 62.300 0.013 0.000 1.024 159 V CB -0.385 31.438 31.823 -0.001 0.000 0.651 159 V HN 0.433 nan 8.190 nan 0.000 0.449 171 F N -1.149 118.831 119.950 0.051 0.000 2.841 171 F HA -0.346 4.181 4.527 0.000 0.000 0.384 171 F C 1.864 177.709 175.800 0.075 0.000 0.622 171 F CA 0.909 58.945 58.000 0.060 0.000 1.044 171 F CB -1.708 37.333 39.000 0.067 0.000 1.571 171 F HN 0.697 nan 8.300 nan 0.000 0.296 172 A N -0.318 122.618 122.820 0.193 0.000 1.930 172 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 172 A C 1.728 179.389 177.584 0.127 0.000 1.175 172 A CA 2.051 54.191 52.037 0.172 0.000 0.627 172 A CB -0.253 18.823 19.000 0.126 0.000 0.815 172 A HN 0.488 nan 8.150 nan 0.000 0.443 173 D N -2.007 118.444 120.400 0.085 0.000 2.501 173 D HA 0.316 4.956 4.640 -0.000 0.000 0.224 173 D C 1.070 177.405 176.300 0.059 0.000 1.202 173 D CA 0.751 54.788 54.000 0.061 0.000 0.829 173 D CB 0.389 41.209 40.800 0.034 0.000 1.023 173 D HN 0.547 nan 8.370 nan 0.000 0.499 174 G N 1.252 110.109 108.800 0.095 0.000 2.162 174 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 174 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 174 G C 0.202 175.126 174.900 0.040 0.000 0.976 174 G CA 0.177 45.346 45.100 0.115 0.000 0.655 174 G HN 0.331 nan 8.290 nan 0.000 0.533 175 L N -0.063 121.131 121.223 -0.048 0.000 2.341 175 L HA 0.663 5.003 4.340 -0.000 0.000 0.267 175 L C 0.990 177.690 176.870 -0.283 0.000 1.009 175 L CA -1.361 53.404 54.840 -0.126 0.000 0.819 175 L CB 1.645 43.657 42.059 -0.078 0.000 1.323 175 L HN -0.030 nan 8.230 nan 0.000 0.425 176 L N 0.565 121.608 121.223 -0.299 0.000 2.464 176 L HA 0.164 4.504 4.340 -0.000 0.000 0.264 176 L C 0.134 176.870 176.870 -0.223 0.000 1.199 176 L CA -0.173 54.454 54.840 -0.355 0.000 0.818 176 L CB 0.388 42.295 42.059 -0.253 0.000 1.102 176 L HN 0.563 nan 8.230 nan 0.000 0.473 177 D N 0.001 120.289 120.400 -0.186 0.000 2.358 177 D HA 0.179 4.819 4.640 -0.000 0.000 0.244 177 D C -0.385 175.814 176.300 -0.168 0.000 1.163 177 D CA -0.521 53.410 54.000 -0.115 0.000 0.945 177 D CB 1.089 41.884 40.800 -0.009 0.000 1.152 177 D HN 0.597 nan 8.370 nan 0.000 0.451 178 C N 0.472 119.645 119.300 -0.213 0.000 2.403 178 C HA 0.732 5.192 4.460 -0.000 0.000 0.361 178 C C -2.276 172.451 174.990 -0.439 0.000 1.274 178 C CA -1.631 57.210 59.018 -0.296 0.000 2.433 178 C CB 0.254 27.836 27.740 -0.263 0.000 2.323 178 C HN 0.425 nan 8.230 nan 0.000 0.614 179 P HA 0.362 nan 4.420 nan 0.000 0.272 179 P C -0.953 176.124 177.300 -0.371 0.000 1.223 179 P CA 0.418 63.358 63.100 -0.265 0.000 0.784 179 P CB 0.237 31.940 31.700 0.004 0.000 0.923 180 H N -0.200 118.755 119.070 -0.192 0.000 2.679 180 H HA 0.609 5.165 4.556 -0.000 0.000 0.367 180 H C -0.888 174.181 175.328 -0.432 0.000 1.162 180 H CA -0.250 55.723 56.048 -0.125 0.000 1.181 180 H CB 1.222 30.947 29.762 -0.062 0.000 1.693 180 H HN 0.376 nan 8.280 nan 0.000 0.538 181 Y N -0.261 120.124 120.300 0.143 0.000 2.534 181 Y HA 0.527 5.077 4.550 0.000 0.000 0.345 181 Y C 0.243 176.161 175.900 0.030 0.000 1.031 181 Y CA -0.700 57.434 58.100 0.057 0.000 1.022 181 Y CB 2.765 41.223 38.460 -0.003 0.000 1.292 181 Y HN 0.661 nan 8.280 nan 0.000 0.459 182 T N 0.497 115.149 114.554 0.163 0.000 2.681 182 T HA 0.489 4.839 4.350 -0.000 0.000 0.296 182 T C -0.887 173.854 174.700 0.069 0.000 1.157 182 T CA -0.950 61.201 62.100 0.086 0.000 1.025 182 T CB 1.027 69.922 68.868 0.046 0.000 1.441 182 T HN 0.628 nan 8.240 nan 0.000 0.504 183 R N 1.760 122.283 120.500 0.037 0.000 2.698 183 R HA 0.278 4.618 4.340 -0.000 0.000 0.266 183 R C -1.812 174.505 176.300 0.028 0.000 1.026 183 R CA -0.791 55.324 56.100 0.025 0.000 1.102 183 R CB -0.104 30.203 30.300 0.012 0.000 0.978 183 R HN 0.482 nan 8.270 nan 0.000 0.436 184 P HA 0.131 nan 4.420 nan 0.000 0.280 184 P C -0.345 176.962 177.300 0.012 0.000 1.272 184 P CA -0.521 62.587 63.100 0.013 0.000 0.819 184 P CB 0.830 32.534 31.700 0.008 0.000 1.122 185 E N -0.786 119.410 120.200 -0.006 0.000 2.118 185 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 185 E C 0.100 176.687 176.600 -0.021 0.000 0.992 185 E CA 1.080 57.465 56.400 -0.025 0.000 0.804 185 E CB -0.005 29.672 29.700 -0.037 0.000 0.741 185 E HN 0.169 nan 8.360 nan 0.000 0.458 186 V N 1.625 121.534 119.914 -0.008 0.000 2.487 186 V HA 0.293 4.413 4.120 -0.000 0.000 0.298 186 V C -0.892 175.208 176.094 0.011 0.000 1.028 186 V CA -0.778 61.520 62.300 -0.003 0.000 0.860 186 V CB 1.865 33.682 31.823 -0.009 0.000 0.991 186 V HN 0.035 nan 8.190 nan 0.000 0.427 187 L N 3.947 125.184 121.223 0.023 0.000 2.372 187 L HA 0.583 4.923 4.340 -0.000 0.000 0.273 187 L C 0.401 177.285 176.870 0.024 0.000 0.989 187 L CA 0.286 55.142 54.840 0.027 0.000 0.841 187 L CB 1.009 43.093 42.059 0.043 0.000 1.225 187 L HN 0.808 nan 8.230 nan 0.000 0.414 188 E N 4.172 124.381 120.200 0.016 0.000 2.297 188 E HA -0.280 4.070 4.350 -0.000 0.000 0.228 188 E C 1.057 177.666 176.600 0.014 0.000 1.213 188 E CA 0.782 57.190 56.400 0.013 0.000 0.712 188 E CB -1.176 28.532 29.700 0.014 0.000 1.202 188 E HN 1.245 nan 8.360 nan 0.000 0.376 189 G N -0.620 108.186 108.800 0.010 0.000 2.234 189 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 189 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 189 G C 0.314 175.220 174.900 0.011 0.000 0.987 189 G CA 0.494 45.599 45.100 0.008 0.000 0.625 189 G HN 0.291 nan 8.290 nan 0.000 0.532 190 L N 2.329 123.564 121.223 0.020 0.000 2.276 190 L HA 0.556 4.896 4.340 -0.000 0.000 0.286 190 L C 1.172 178.052 176.870 0.016 0.000 1.061 190 L CA -0.148 54.708 54.840 0.028 0.000 0.807 190 L CB 1.395 43.487 42.059 0.055 0.000 1.177 190 L HN 0.362 nan 8.230 nan 0.000 0.429 191 T N 0.040 114.587 114.554 -0.013 0.000 2.927 191 T HA 0.537 4.887 4.350 -0.000 0.000 0.281 191 T C 0.082 174.707 174.700 -0.125 0.000 0.998 191 T CA -0.773 61.294 62.100 -0.055 0.000 1.019 191 T CB 1.824 70.651 68.868 -0.069 0.000 1.061 191 T HN 0.164 nan 8.240 nan 0.000 0.518 192 V N 3.221 123.015 119.914 -0.199 0.000 2.649 192 V HA 0.284 4.404 4.120 -0.000 0.000 0.292 192 V C -1.988 173.832 176.094 -0.458 0.000 1.055 192 V CA -1.710 60.324 62.300 -0.444 0.000 1.023 192 V CB 0.548 32.166 31.823 -0.341 0.000 0.992 192 V HN 0.837 nan 8.190 nan 0.000 0.480 193 P HA 0.085 nan 4.420 nan 0.000 0.260 193 P C -2.019 175.033 177.300 -0.413 0.000 1.185 193 P CA -0.713 62.114 63.100 -0.455 0.000 0.763 193 P CB 0.096 31.459 31.700 -0.562 0.000 0.776 194 P HA -0.230 nan 4.420 nan 0.000 0.218 194 P C 1.510 178.643 177.300 -0.279 0.000 1.152 194 P CA 0.972 63.934 63.100 -0.230 0.000 0.857 194 P CB -0.042 31.568 31.700 -0.151 0.000 0.787 195 V N -0.575 119.148 119.914 -0.319 0.000 2.392 195 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 195 V C 1.989 177.850 176.094 -0.388 0.000 1.059 195 V CA 1.683 63.785 62.300 -0.329 0.000 1.051 195 V CB -1.032 30.608 31.823 -0.306 0.000 0.658 195 V HN 0.037 nan 8.190 nan 0.000 0.455 196 L N -0.901 120.018 121.223 -0.507 0.000 2.456 196 L HA -0.025 4.315 4.340 -0.000 0.000 0.224 196 L C 1.952 178.655 176.870 -0.279 0.000 1.148 196 L CA 1.190 55.774 54.840 -0.428 0.000 0.825 196 L CB -0.280 41.465 42.059 -0.523 0.000 0.937 196 L HN 0.360 nan 8.230 nan 0.000 0.450 197 M N -1.629 117.809 119.600 -0.270 0.000 2.496 197 M HA 0.074 4.554 4.480 -0.000 0.000 0.330 197 M C 1.650 177.821 176.300 -0.215 0.000 1.133 197 M CA -0.005 55.175 55.300 -0.201 0.000 0.964 197 M CB 0.572 33.068 32.600 -0.174 0.000 1.401 197 M HN 0.155 nan 8.290 nan 0.000 0.520 198 S N -0.725 114.792 115.700 -0.305 0.000 2.478 198 S HA 0.177 4.647 4.470 -0.000 0.000 0.222 198 S C 1.673 176.042 174.600 -0.386 0.000 1.008 198 S CA 0.763 58.670 58.200 -0.488 0.000 0.928 198 S CB -0.072 62.593 63.200 -0.891 0.000 0.781 198 S HN 0.649 nan 8.310 nan 0.000 0.518 199 G N 1.111 109.797 108.800 -0.191 0.000 2.159 199 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.256 199 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.256 199 G C -0.123 174.866 174.900 0.148 0.000 0.977 199 G CA 0.319 45.413 45.100 -0.011 0.000 0.652 199 G HN 0.775 nan 8.290 nan 0.000 0.531 200 H N 0.402 119.475 119.070 0.006 0.000 3.014 200 H HA 0.220 4.776 4.556 -0.000 0.000 0.266 200 H C 1.601 176.968 175.328 0.065 0.000 1.455 200 H CA -0.314 55.755 56.048 0.036 0.000 1.402 200 H CB 0.422 30.194 29.762 0.017 0.000 1.626 200 H HN 0.354 nan 8.280 nan 0.000 0.520 201 H N 2.729 121.869 119.070 0.118 0.000 2.321 201 H HA -0.222 4.334 4.556 -0.000 0.000 0.295 201 H C 1.925 177.302 175.328 0.081 0.000 1.102 201 H CA 2.235 58.330 56.048 0.078 0.000 1.266 201 H CB 0.378 30.174 29.762 0.057 0.000 1.363 201 H HN 0.596 nan 8.280 nan 0.000 0.492 202 E N 0.427 120.811 120.200 0.307 0.000 2.077 202 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 202 E C 2.228 178.917 176.600 0.149 0.000 0.989 202 E CA 1.355 57.888 56.400 0.221 0.000 0.800 202 E CB -0.060 29.723 29.700 0.138 0.000 0.746 202 E HN 0.425 nan 8.360 nan 0.000 0.452 203 E N 0.128 120.418 120.200 0.149 0.000 2.106 203 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 203 E C 2.297 178.984 176.600 0.144 0.000 0.984 203 E CA 0.830 57.317 56.400 0.146 0.000 0.806 203 E CB -0.227 29.579 29.700 0.177 0.000 0.750 203 E HN 0.440 nan 8.360 nan 0.000 0.458 204 I N 0.626 121.250 120.570 0.090 0.000 2.252 204 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 204 I C 2.780 178.972 176.117 0.125 0.000 1.102 204 I CA 0.869 62.206 61.300 0.062 0.000 1.385 204 I CB -0.235 37.728 38.000 -0.061 0.000 1.064 204 I HN 0.030 nan 8.210 nan 0.000 0.414 205 R N 1.616 122.147 120.500 0.051 0.000 2.083 205 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 205 R C 2.226 178.592 176.300 0.110 0.000 1.137 205 R CA 1.698 57.837 56.100 0.065 0.000 0.951 205 R CB -0.047 30.300 30.300 0.078 0.000 0.851 205 R HN 0.275 nan 8.270 nan 0.000 0.434 206 K N -0.823 119.651 120.400 0.123 0.000 2.097 206 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 206 K C 1.730 178.405 176.600 0.124 0.000 1.050 206 K CA 1.562 57.911 56.287 0.104 0.000 0.938 206 K CB -0.313 32.247 32.500 0.099 0.000 0.718 206 K HN 0.307 nan 8.250 nan 0.000 0.442 207 W N 2.225 123.528 121.300 0.006 0.000 2.355 207 W HA -0.171 4.489 4.660 -0.000 0.000 0.309 207 W C 1.859 178.378 176.519 0.000 0.000 1.206 207 W CA 1.433 58.781 57.345 0.004 0.000 1.284 207 W CB 0.021 29.481 29.460 -0.000 0.000 1.145 207 W HN -0.117 nan 8.180 nan 0.000 0.502 208 R N -0.338 120.309 120.500 0.247 0.000 2.081 208 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 208 R C 2.137 178.361 176.300 -0.126 0.000 1.131 208 R CA 1.682 57.804 56.100 0.037 0.000 0.960 208 R CB -1.118 29.296 30.300 0.190 0.000 0.856 208 R HN 0.239 nan 8.270 nan 0.000 0.436 209 L N 1.605 122.796 121.223 -0.054 0.000 2.056 209 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 209 L C 2.171 178.969 176.870 -0.120 0.000 1.078 209 L CA 1.835 56.635 54.840 -0.066 0.000 0.749 209 L CB -0.431 41.617 42.059 -0.019 0.000 0.901 209 L HN -0.010 nan 8.230 nan 0.000 0.433 210 K N -1.416 118.895 120.400 -0.149 0.000 2.097 210 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 210 K C 2.107 178.557 176.600 -0.250 0.000 1.050 210 K CA 1.189 57.373 56.287 -0.171 0.000 0.938 210 K CB -0.025 32.385 32.500 -0.150 0.000 0.718 210 K HN 0.361 nan 8.250 nan 0.000 0.442 211 Q N 0.278 119.814 119.800 -0.441 0.000 2.084 211 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 211 Q C 2.237 178.068 176.000 -0.282 0.000 0.978 211 Q CA 1.588 57.097 55.803 -0.490 0.000 0.844 211 Q CB -0.411 27.785 28.738 -0.905 0.000 0.898 211 Q HN 0.318 nan 8.270 nan 0.000 0.426 212 S N 0.274 115.831 115.700 -0.238 0.000 2.359 212 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 212 S C 2.079 176.615 174.600 -0.107 0.000 1.035 212 S CA 0.850 58.954 58.200 -0.160 0.000 1.018 212 S CB -0.145 62.978 63.200 -0.128 0.000 0.876 212 S HN 0.305 nan 8.310 nan 0.000 0.448 213 L N 1.058 122.225 121.223 -0.093 0.000 2.017 213 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 213 L C 2.966 179.844 176.870 0.013 0.000 1.073 213 L CA 1.903 56.714 54.840 -0.049 0.000 0.745 213 L CB -0.614 41.403 42.059 -0.071 0.000 0.894 213 L HN 0.468 nan 8.230 nan 0.000 0.432 214 Q N 0.236 120.035 119.800 -0.001 0.000 2.050 214 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 214 Q C 2.378 178.442 176.000 0.107 0.000 0.980 214 Q CA 1.630 57.503 55.803 0.115 0.000 0.840 214 Q CB 0.070 28.839 28.738 0.052 0.000 0.898 214 Q HN 0.384 nan 8.270 nan 0.000 0.424 215 R N -0.674 119.820 120.500 -0.010 0.000 2.081 215 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 215 R C 2.358 178.637 176.300 -0.035 0.000 1.131 215 R CA 1.818 57.892 56.100 -0.045 0.000 0.960 215 R CB -0.257 29.987 30.300 -0.093 0.000 0.856 215 R HN 0.274 nan 8.270 nan 0.000 0.436 216 T N -0.078 114.467 114.554 -0.015 0.000 2.777 216 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 216 T C 1.166 175.904 174.700 0.063 0.000 1.040 216 T CA 1.239 63.338 62.100 -0.002 0.000 1.141 216 T CB -0.298 68.566 68.868 -0.007 0.000 0.868 216 T HN 0.457 nan 8.240 nan 0.000 0.444 217 W N 1.955 123.200 121.300 -0.092 0.000 2.355 217 W HA -0.004 4.656 4.660 0.000 0.000 0.309 217 W C 1.638 178.091 176.519 -0.110 0.000 1.206 217 W CA 0.779 58.066 57.345 -0.097 0.000 1.284 217 W CB -0.710 28.681 29.460 -0.115 0.000 1.145 217 W HN 0.172 nan 8.180 nan 0.000 0.502 218 L N 0.146 121.172 121.223 -0.329 0.000 2.109 218 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 218 L C 2.680 179.364 176.870 -0.310 0.000 1.086 218 L CA 1.439 55.957 54.840 -0.537 0.000 0.760 218 L CB -0.691 41.142 42.059 -0.377 0.000 0.910 218 L HN -0.069 nan 8.230 nan 0.000 0.437 219 R N -0.586 119.812 120.500 -0.170 0.000 2.105 219 R HA 0.128 4.468 4.340 -0.000 0.000 0.214 219 R C 0.434 176.692 176.300 -0.070 0.000 1.091 219 R CA 0.367 56.402 56.100 -0.108 0.000 1.007 219 R CB 0.323 30.580 30.300 -0.071 0.000 0.912 219 R HN 0.070 nan 8.270 nan 0.000 0.450 220 R N 1.053 121.527 120.500 -0.044 0.000 2.738 220 R HA 0.193 4.533 4.340 -0.000 0.000 0.280 220 R C -2.224 174.086 176.300 0.016 0.000 1.456 220 R CA -1.656 54.445 56.100 0.002 0.000 1.612 220 R CB 0.980 31.309 30.300 0.049 0.000 1.286 220 R HN 0.113 nan 8.270 nan 0.000 0.660 221 P HA -0.177 nan 4.420 nan 0.000 0.219 221 P C 0.248 177.585 177.300 0.061 0.000 1.146 221 P CA 1.298 64.424 63.100 0.043 0.000 0.808 221 P CB 0.546 32.241 31.700 -0.008 0.000 0.779 222 E N 0.526 120.751 120.200 0.042 0.000 2.106 222 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 222 E C 2.261 178.896 176.600 0.058 0.000 0.984 222 E CA 0.792 57.219 56.400 0.045 0.000 0.806 222 E CB -1.393 28.328 29.700 0.036 0.000 0.750 222 E HN 0.270 nan 8.360 nan 0.000 0.458 223 L N 0.224 121.491 121.223 0.073 0.000 2.131 223 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 223 L C 2.278 179.192 176.870 0.073 0.000 1.092 223 L CA 0.852 55.746 54.840 0.090 0.000 0.759 223 L CB -0.373 41.759 42.059 0.122 0.000 0.903 223 L HN 0.181 nan 8.230 nan 0.000 0.435 224 L N -0.590 120.675 121.223 0.069 0.000 2.072 224 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 224 L C 2.539 179.437 176.870 0.046 0.000 1.079 224 L CA 1.037 55.912 54.840 0.059 0.000 0.752 224 L CB -0.387 41.720 42.059 0.080 0.000 0.906 224 L HN 0.288 nan 8.230 nan 0.000 0.436 225 E N 0.213 120.442 120.200 0.050 0.000 2.048 225 E HA -0.222 4.128 4.350 -0.000 0.000 0.202 225 E C 1.573 178.191 176.600 0.030 0.000 1.021 225 E CA 1.295 57.717 56.400 0.037 0.000 0.825 225 E CB -0.458 29.264 29.700 0.037 0.000 0.756 225 E HN 0.495 nan 8.360 nan 0.000 0.454 226 G N 1.035 109.855 108.800 0.034 0.000 3.452 226 G HA2 0.265 4.225 3.960 -0.000 0.000 0.258 226 G HA3 0.265 4.225 3.960 -0.000 0.000 0.258 226 G C -0.464 174.455 174.900 0.033 0.000 1.305 226 G CA -0.158 44.960 45.100 0.030 0.000 1.514 226 G HN -0.093 nan 8.290 nan 0.000 0.593 227 L N 0.575 121.816 121.223 0.029 0.000 2.408 227 L HA 0.736 5.076 4.340 -0.000 0.000 0.268 227 L C -0.209 176.671 176.870 0.017 0.000 0.986 227 L CA -0.919 53.938 54.840 0.028 0.000 0.820 227 L CB 2.174 44.252 42.059 0.031 0.000 1.303 227 L HN 0.027 nan 8.230 nan 0.000 0.411 228 A N 6.038 128.868 122.820 0.016 0.000 2.478 228 A HA 0.578 4.898 4.320 -0.000 0.000 0.327 228 A C -0.495 177.093 177.584 0.006 0.000 1.431 228 A CA -0.452 51.591 52.037 0.009 0.000 1.014 228 A CB -0.512 18.495 19.000 0.011 0.000 1.143 228 A HN 0.684 nan 8.150 nan 0.000 0.532 229 L N 2.426 123.648 121.223 -0.002 0.000 2.426 229 L HA 0.258 4.598 4.340 -0.000 0.000 0.271 229 L C 1.451 178.317 176.870 -0.007 0.000 1.169 229 L CA -0.405 54.431 54.840 -0.007 0.000 0.836 229 L CB 0.741 42.788 42.059 -0.021 0.000 1.112 229 L HN 0.814 nan 8.230 nan 0.000 0.465 230 T N -2.513 112.038 114.554 -0.005 0.000 2.788 230 T HA 0.058 4.408 4.350 -0.000 0.000 0.287 230 T C 0.727 175.422 174.700 -0.009 0.000 1.007 230 T CA -0.717 61.381 62.100 -0.002 0.000 1.005 230 T CB 0.950 69.819 68.868 0.003 0.000 1.012 230 T HN 0.511 nan 8.240 nan 0.000 0.530 231 D N -0.126 120.270 120.400 -0.006 0.000 2.123 231 D HA -0.103 4.537 4.640 -0.000 0.000 0.196 231 D C 1.911 178.203 176.300 -0.013 0.000 0.992 231 D CA 1.480 55.474 54.000 -0.010 0.000 0.833 231 D CB -0.279 40.518 40.800 -0.006 0.000 0.954 231 D HN 0.879 nan 8.370 nan 0.000 0.455 232 E N 0.363 120.558 120.200 -0.007 0.000 2.077 232 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 232 E C 1.938 178.527 176.600 -0.017 0.000 0.989 232 E CA 0.903 57.298 56.400 -0.007 0.000 0.800 232 E CB 0.094 29.796 29.700 0.003 0.000 0.746 232 E HN 0.306 nan 8.360 nan 0.000 0.452 233 Q N -0.096 119.692 119.800 -0.019 0.000 2.084 233 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 233 Q C 2.323 178.293 176.000 -0.048 0.000 0.978 233 Q CA 1.266 57.050 55.803 -0.032 0.000 0.844 233 Q CB -0.026 28.698 28.738 -0.025 0.000 0.898 233 Q HN 0.209 nan 8.270 nan 0.000 0.426 234 R N 0.626 121.100 120.500 -0.044 0.000 2.081 234 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 234 R C 2.277 178.537 176.300 -0.067 0.000 1.131 234 R CA 1.306 57.370 56.100 -0.059 0.000 0.960 234 R CB -0.194 30.079 30.300 -0.045 0.000 0.856 234 R HN 0.140 nan 8.270 nan 0.000 0.436 235 K N 1.283 121.653 120.400 -0.049 0.000 2.001 235 K HA -0.111 4.208 4.320 -0.000 0.000 0.208 235 K C 2.087 178.654 176.600 -0.056 0.000 1.048 235 K CA 1.154 57.413 56.287 -0.046 0.000 0.932 235 K CB -0.071 32.413 32.500 -0.027 0.000 0.715 235 K HN 0.088 nan 8.250 nan 0.000 0.437 236 L N 0.994 122.186 121.223 -0.052 0.000 2.083 236 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 236 L C 2.550 179.364 176.870 -0.094 0.000 1.083 236 L CA 0.467 55.271 54.840 -0.059 0.000 0.752 236 L CB -0.466 41.563 42.059 -0.050 0.000 0.899 236 L HN 0.284 nan 8.230 nan 0.000 0.433 237 L N 0.036 121.188 121.223 -0.119 0.000 2.056 237 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 237 L C 2.468 179.189 176.870 -0.247 0.000 1.078 237 L CA 1.789 56.515 54.840 -0.190 0.000 0.749 237 L CB -0.489 41.450 42.059 -0.200 0.000 0.901 237 L HN 0.066 nan 8.230 nan 0.000 0.433 238 K N -0.459 119.829 120.400 -0.186 0.000 2.097 238 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 238 K C 1.985 178.503 176.600 -0.136 0.000 1.049 238 K CA 1.785 57.967 56.287 -0.175 0.000 0.933 238 K CB -0.138 32.293 32.500 -0.115 0.000 0.717 238 K HN 0.490 nan 8.250 nan 0.000 0.442 239 E N 0.385 120.528 120.200 -0.095 0.000 2.072 239 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 239 E C 2.061 178.633 176.600 -0.046 0.000 0.985 239 E CA 1.006 57.374 56.400 -0.053 0.000 0.801 239 E CB -0.081 29.600 29.700 -0.030 0.000 0.750 239 E HN 0.316 nan 8.360 nan 0.000 0.452 240 A N 1.249 124.023 122.820 -0.077 0.000 1.933 240 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 240 A C 2.036 179.604 177.584 -0.027 0.000 1.175 240 A CA 1.384 53.401 52.037 -0.035 0.000 0.628 240 A CB -0.394 18.574 19.000 -0.053 0.000 0.814 240 A HN 0.183 nan 8.150 nan 0.000 0.444 241 Q N -0.709 118.944 119.800 -0.245 0.000 2.119 241 Q HA -0.017 4.323 4.340 -0.000 0.000 0.201 241 Q C 2.389 178.386 176.000 -0.006 0.000 0.972 241 Q CA 1.170 56.769 55.803 -0.340 0.000 0.847 241 Q CB -0.347 27.968 28.738 -0.705 0.000 0.903 241 Q HN 0.674 nan 8.270 nan 0.000 0.433 242 A N 1.414 124.221 122.820 -0.023 0.000 1.930 242 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 242 A C 1.799 179.436 177.584 0.087 0.000 1.175 242 A CA 1.376 53.432 52.037 0.033 0.000 0.627 242 A CB -0.304 18.697 19.000 0.002 0.000 0.815 242 A HN 0.316 nan 8.150 nan 0.000 0.443 243 E N -1.352 118.905 120.200 0.095 0.000 2.106 243 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 243 E C 2.014 178.727 176.600 0.190 0.000 0.984 243 E CA 0.957 57.427 56.400 0.116 0.000 0.806 243 E CB -0.312 29.450 29.700 0.104 0.000 0.750 243 E HN 0.793 nan 8.360 nan 0.000 0.458 244 H N 1.225 120.408 119.070 0.188 0.000 2.357 244 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 244 H C 1.397 176.953 175.328 0.379 0.000 1.082 244 H CA 1.107 57.350 56.048 0.325 0.000 1.342 244 H CB 0.285 30.300 29.762 0.423 0.000 1.389 244 H HN 0.073 nan 8.280 nan 0.000 0.511 245 N N 0.648 119.563 118.700 0.358 0.000 2.550 245 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 245 N C 1.589 177.173 175.510 0.124 0.000 1.110 245 N CA 0.917 54.123 53.050 0.259 0.000 0.912 245 N CB -0.064 38.548 38.487 0.208 0.000 0.968 245 N HN 0.426 nan 8.380 nan 0.000 0.448 246 S N -0.844 114.905 115.700 0.082 0.000 2.556 246 S HA 0.250 4.720 4.470 -0.000 0.000 0.216 246 S C 0.578 175.153 174.600 -0.041 0.000 0.970 246 S CA -0.356 57.858 58.200 0.023 0.000 0.912 246 S CB 0.139 63.357 63.200 0.030 0.000 0.790 246 S HN 0.032 nan 8.310 nan 0.000 0.504 247 L N 0.928 122.082 121.223 -0.115 0.000 2.303 247 L HA 0.588 4.928 4.340 -0.000 0.000 0.266 247 L C 0.046 176.569 176.870 -0.577 0.000 1.011 247 L CA -1.044 53.625 54.840 -0.286 0.000 0.818 247 L CB 1.589 43.479 42.059 -0.280 0.000 1.326 247 L HN 0.078 nan 8.230 nan 0.000 0.435 248 E N 0.289 120.202 120.200 -0.478 0.000 2.371 248 E HA 0.309 4.659 4.350 -0.000 0.000 0.257 248 E C -1.152 175.017 176.600 -0.718 0.000 1.134 248 E CA -0.383 55.754 56.400 -0.438 0.000 0.919 248 E CB 0.715 30.275 29.700 -0.233 0.000 1.025 248 E HN 0.354 nan 8.360 nan 0.000 0.438 249 H N -0.014 119.026 119.070 -0.050 0.000 2.961 249 H HA 0.282 4.838 4.556 -0.000 0.000 0.371 249 H C -0.706 174.639 175.328 0.027 0.000 1.190 249 H CA -0.662 55.404 56.048 0.029 0.000 1.138 249 H CB 1.032 30.788 29.762 -0.010 0.000 1.816 249 H HN 0.494 nan 8.280 nan 0.000 0.551 250 H N 0.000 119.136 119.070 0.110 0.000 2.539 250 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 250 H CA 0.000 56.081 56.048 0.055 0.000 1.023 250 H CB 0.000 29.784 29.762 0.037 0.000 1.292 250 H HN 0.000 nan 8.280 nan 0.000 0.496