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 1ofy_1_B DATA FIRST_RESID 1 DATA SEQUENCE AALEPTDSGA PSAIVMFPVG EKPNPKGAAM KPVVFNHLIH EKKIDNCETC DATA SEQUENCE HHTGDPVSCS TCHTVEGKAE GNYITLDRAM HATNIAKRAK GNTPVSCVSC DATA SEQUENCE HEQQTKERRE CAGCHAIVTP KRDEAWCATC HNITPSMTPE QMQKGINGTL DATA SEQUENCE LPGDNEALAA ETVLAQKTVE PVSPMLAPYK VVIDALADKY EPSNFTHRRH DATA SEQUENCE LTSLMERIKD DKLAQAFHNK PEILCATCHH RSPLSLTPPK CGSCHTKEID DATA SEQUENCE KANPGRPNLM AAYHLQCMGC HKGMDVARPR DTDCTTCHKA APK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.004 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 A N -0.728 122.094 122.820 0.003 0.000 2.469 2 A HA 0.816 5.136 4.320 0.000 0.000 0.299 2 A C -0.879 176.705 177.584 0.001 0.000 1.098 2 A CA -0.494 51.545 52.037 0.003 0.000 0.737 2 A CB 0.776 19.777 19.000 0.003 0.000 1.312 2 A HN 1.187 nan 8.150 nan 0.000 0.414 3 L N 0.139 121.362 121.223 0.001 0.000 2.365 3 L HA 0.501 4.841 4.340 0.000 0.000 0.267 3 L C 0.751 177.620 176.870 -0.001 0.000 1.033 3 L CA -0.804 54.035 54.840 -0.002 0.000 0.802 3 L CB 0.840 42.898 42.059 -0.003 0.000 1.267 3 L HN 0.891 nan 8.230 nan 0.000 0.457 4 E N 1.653 121.851 120.200 -0.002 0.000 2.480 4 E HA 0.060 4.410 4.350 0.000 0.000 0.258 4 E C -2.263 174.338 176.600 0.002 0.000 0.984 4 E CA -1.372 55.028 56.400 -0.001 0.000 0.930 4 E CB 0.604 30.303 29.700 -0.002 0.000 0.936 4 E HN 0.207 nan 8.360 nan 0.000 0.466 5 P HA 0.004 nan 4.420 nan 0.000 0.269 5 P C -0.706 176.597 177.300 0.004 0.000 1.209 5 P CA -0.182 62.918 63.100 -0.000 0.000 0.776 5 P CB 0.757 32.456 31.700 -0.003 0.000 0.876 6 T N -1.666 112.889 114.554 0.001 0.000 2.904 6 T HA 0.185 4.535 4.350 0.000 0.000 0.290 6 T C 0.713 175.418 174.700 0.009 0.000 1.018 6 T CA -0.440 61.668 62.100 0.013 0.000 1.075 6 T CB 0.586 69.455 68.868 0.001 0.000 0.986 6 T HN 0.185 nan 8.240 nan 0.000 0.523 7 D N 0.971 121.385 120.400 0.024 0.000 2.149 7 D HA -0.085 4.555 4.640 0.000 0.000 0.201 7 D C 2.406 178.714 176.300 0.013 0.000 0.972 7 D CA 1.711 55.722 54.000 0.019 0.000 0.835 7 D CB -0.461 40.355 40.800 0.028 0.000 0.966 7 D HN 0.737 nan 8.370 nan 0.000 0.476 8 S N -0.855 114.858 115.700 0.021 0.000 2.423 8 S HA 0.065 4.536 4.470 0.000 0.000 0.231 8 S C 1.897 176.471 174.600 -0.042 0.000 1.014 8 S CA 1.447 59.651 58.200 0.006 0.000 0.965 8 S CB 0.116 63.344 63.200 0.047 0.000 0.785 8 S HN 0.350 nan 8.310 nan 0.000 0.495 9 G N 0.930 109.695 108.800 -0.059 0.000 2.254 9 G HA2 -0.095 3.865 3.960 0.000 0.000 0.225 9 G HA3 -0.095 3.865 3.960 0.000 0.000 0.225 9 G C 0.359 175.189 174.900 -0.117 0.000 1.003 9 G CA -0.005 45.053 45.100 -0.070 0.000 0.622 9 G HN 1.372 nan 8.290 nan 0.000 0.507 10 A N 1.642 124.329 122.820 -0.221 0.000 2.507 10 A HA 0.579 4.899 4.320 0.000 0.000 0.235 10 A C -1.302 176.159 177.584 -0.205 0.000 1.070 10 A CA 0.090 51.926 52.037 -0.335 0.000 0.768 10 A CB -0.128 18.294 19.000 -0.963 0.000 1.011 10 A HN 0.271 nan 8.150 nan 0.000 0.502 11 P HA 0.059 nan 4.420 nan 0.000 0.268 11 P C 0.958 178.254 177.300 -0.007 0.000 1.208 11 P CA 0.128 63.209 63.100 -0.031 0.000 0.777 11 P CB 0.703 32.410 31.700 0.013 0.000 0.875 12 S N 1.380 117.087 115.700 0.011 0.000 2.368 12 S HA -0.012 4.458 4.470 0.000 0.000 0.225 12 S C 0.688 175.317 174.600 0.048 0.000 1.030 12 S CA 1.341 59.559 58.200 0.030 0.000 0.999 12 S CB -0.394 62.813 63.200 0.013 0.000 0.844 12 S HN 0.671 nan 8.310 nan 0.000 0.459 13 A N 0.146 122.992 122.820 0.043 0.000 2.449 13 A HA 0.751 5.072 4.320 0.000 0.000 0.302 13 A C -1.182 176.447 177.584 0.076 0.000 1.048 13 A CA -0.782 51.280 52.037 0.041 0.000 0.708 13 A CB 1.136 20.138 19.000 0.004 0.000 1.274 13 A HN 0.400 nan 8.150 nan 0.000 0.410 14 I N 1.537 122.177 120.570 0.116 0.000 2.499 14 I HA 0.384 4.554 4.170 0.000 0.000 0.288 14 I C -0.699 175.454 176.117 0.061 0.000 1.048 14 I CA -1.133 60.239 61.300 0.119 0.000 1.062 14 I CB 2.050 40.167 38.000 0.194 0.000 1.238 14 I HN 0.269 nan 8.210 nan 0.000 0.426 15 V N 6.246 126.165 119.914 0.008 0.000 2.470 15 V HA 0.272 4.392 4.120 0.000 0.000 0.276 15 V C 0.382 176.367 176.094 -0.182 0.000 1.040 15 V CA -0.011 62.197 62.300 -0.155 0.000 1.008 15 V CB 0.727 32.403 31.823 -0.245 0.000 0.990 15 V HN 0.642 nan 8.190 nan 0.000 0.477 16 M N 5.745 125.197 119.600 -0.247 0.000 2.238 16 M HA 0.557 5.038 4.480 0.000 0.000 0.350 16 M C -0.952 175.182 176.300 -0.277 0.000 1.138 16 M CA 0.073 55.280 55.300 -0.155 0.000 1.040 16 M CB 1.196 33.724 32.600 -0.119 0.000 1.639 16 M HN 0.426 nan 8.290 nan 0.000 0.451 17 F N 2.499 122.458 119.950 0.016 0.000 2.541 17 F HA 0.549 5.076 4.527 0.000 0.000 0.331 17 F C -1.780 174.040 175.800 0.033 0.000 1.057 17 F CA -2.063 55.955 58.000 0.029 0.000 0.975 17 F CB 0.963 39.978 39.000 0.026 0.000 1.246 17 F HN 0.371 nan 8.300 nan 0.000 0.484 18 P HA 0.141 nan 4.420 nan 0.000 0.260 18 P C -0.763 176.617 177.300 0.134 0.000 1.651 18 P CA 0.150 63.346 63.100 0.161 0.000 1.139 18 P CB 0.267 32.052 31.700 0.142 0.000 1.756 19 V N 3.198 123.182 119.914 0.117 0.000 2.461 19 V HA 0.677 4.797 4.120 0.000 0.000 0.275 19 V C 1.049 177.180 176.094 0.061 0.000 1.047 19 V CA 0.562 62.910 62.300 0.080 0.000 0.955 19 V CB 0.857 32.726 31.823 0.076 0.000 0.988 19 V HN 0.769 nan 8.190 nan 0.000 0.471 20 G N 3.411 112.237 108.800 0.044 0.000 2.554 20 G HA2 0.432 4.392 3.960 0.000 0.000 0.306 20 G HA3 0.432 4.392 3.960 0.000 0.000 0.306 20 G C -0.064 174.852 174.900 0.028 0.000 1.320 20 G CA -0.310 44.814 45.100 0.040 0.000 0.800 20 G HN 0.379 nan 8.290 nan 0.000 0.481 21 E N 0.379 120.596 120.200 0.029 0.000 2.007 21 E HA -0.078 4.272 4.350 0.000 0.000 0.203 21 E C 0.855 177.466 176.600 0.019 0.000 1.020 21 E CA 1.052 57.466 56.400 0.023 0.000 0.845 21 E CB -0.325 29.393 29.700 0.029 0.000 0.779 21 E HN 0.481 nan 8.360 nan 0.000 0.466 22 K N 1.894 122.307 120.400 0.022 0.000 2.237 22 K HA 0.259 4.579 4.320 0.000 0.000 0.270 22 K C -2.211 174.399 176.600 0.016 0.000 1.015 22 K CA -1.468 54.831 56.287 0.019 0.000 0.949 22 K CB -0.273 32.240 32.500 0.022 0.000 0.976 22 K HN -0.022 nan 8.250 nan 0.000 0.472 23 P HA 0.048 nan 4.420 nan 0.000 0.268 23 P C -0.543 176.764 177.300 0.012 0.000 1.204 23 P CA -0.102 63.003 63.100 0.008 0.000 0.768 23 P CB 0.342 32.046 31.700 0.006 0.000 0.842 24 N N 3.227 121.934 118.700 0.012 0.000 2.723 24 N HA 0.161 4.901 4.740 0.000 0.000 0.290 24 N C -1.785 173.733 175.510 0.014 0.000 1.882 24 N CA -2.049 51.012 53.050 0.018 0.000 0.851 24 N CB 0.316 38.819 38.487 0.027 0.000 1.234 24 N HN 0.141 nan 8.380 nan 0.000 0.491 25 P HA -0.093 nan 4.420 nan 0.000 0.222 25 P C 0.534 177.841 177.300 0.012 0.000 1.147 25 P CA 1.021 64.125 63.100 0.007 0.000 0.790 25 P CB 0.523 32.227 31.700 0.006 0.000 0.780 26 K N -1.067 119.343 120.400 0.016 0.000 2.404 26 K HA 0.243 4.563 4.320 0.000 0.000 0.194 26 K C 0.960 177.575 176.600 0.026 0.000 1.023 26 K CA 0.423 56.721 56.287 0.019 0.000 1.094 26 K CB -0.255 32.255 32.500 0.017 0.000 0.841 26 K HN 0.078 nan 8.250 nan 0.000 0.523 27 G N 1.592 110.411 108.800 0.031 0.000 2.273 27 G HA2 -0.315 3.645 3.960 0.000 0.000 0.280 27 G HA3 -0.315 3.645 3.960 0.000 0.000 0.280 27 G C 0.048 174.974 174.900 0.044 0.000 1.047 27 G CA 0.209 45.337 45.100 0.046 0.000 0.869 27 G HN 0.381 nan 8.290 nan 0.000 0.502 28 A N -0.287 122.555 122.820 0.036 0.000 2.475 28 A HA 0.880 5.200 4.320 0.000 0.000 0.293 28 A C 0.851 178.457 177.584 0.037 0.000 1.252 28 A CA 1.197 53.252 52.037 0.031 0.000 0.920 28 A CB -0.049 18.966 19.000 0.025 0.000 1.125 28 A HN 2.372 nan 8.150 nan 0.000 0.528 29 A N 3.397 126.238 122.820 0.035 0.000 2.549 29 A HA 0.577 4.897 4.320 0.000 0.000 0.291 29 A C -0.384 177.212 177.584 0.019 0.000 1.034 29 A CA -0.833 51.228 52.037 0.039 0.000 0.655 29 A CB 0.314 19.358 19.000 0.074 0.000 1.299 29 A HN 0.616 nan 8.150 nan 0.000 0.427 30 M N 1.152 120.746 119.600 -0.010 0.000 2.245 30 M HA 0.142 4.622 4.480 0.000 0.000 0.312 30 M C 0.581 176.907 176.300 0.044 0.000 1.070 30 M CA 0.556 55.815 55.300 -0.067 0.000 1.162 30 M CB -0.455 31.972 32.600 -0.288 0.000 1.448 30 M HN 0.688 nan 8.290 nan 0.000 0.446 31 K N 1.752 122.186 120.400 0.057 0.000 2.527 31 K HA 0.067 4.387 4.320 0.000 0.000 0.278 31 K C -2.205 174.477 176.600 0.136 0.000 0.981 31 K CA -0.936 55.405 56.287 0.090 0.000 1.009 31 K CB -0.423 32.122 32.500 0.076 0.000 0.895 31 K HN 0.333 nan 8.250 nan 0.000 0.493 32 P HA -0.027 nan 4.420 nan 0.000 0.270 32 P C -0.784 176.426 177.300 -0.150 0.000 1.223 32 P CA -0.233 62.778 63.100 -0.148 0.000 0.785 32 P CB 0.518 31.928 31.700 -0.483 0.000 0.923 33 V N 2.571 122.353 119.914 -0.220 0.000 2.398 33 V HA 0.165 4.285 4.120 0.000 0.000 0.286 33 V C 0.120 176.116 176.094 -0.163 0.000 1.026 33 V CA -0.602 61.566 62.300 -0.220 0.000 0.868 33 V CB 1.800 33.444 31.823 -0.299 0.000 0.982 33 V HN 0.194 nan 8.190 nan 0.000 0.443 34 V N 6.148 125.997 119.914 -0.108 0.000 2.353 34 V HA 0.269 4.389 4.120 0.000 0.000 0.264 34 V C -0.230 175.880 176.094 0.026 0.000 1.049 34 V CA -0.294 61.978 62.300 -0.046 0.000 0.896 34 V CB 0.631 32.423 31.823 -0.052 0.000 1.025 34 V HN 0.679 nan 8.190 nan 0.000 0.475 35 F N 5.390 125.284 119.950 -0.093 0.000 2.420 35 F HA 0.409 4.936 4.527 -0.000 0.000 0.352 35 F C 0.665 176.462 175.800 -0.005 0.000 1.108 35 F CA -0.566 57.383 58.000 -0.085 0.000 1.162 35 F CB 0.765 39.682 39.000 -0.138 0.000 1.118 35 F HN 0.456 nan 8.300 nan 0.000 0.510 36 N N 5.451 123.816 118.700 -0.558 0.000 2.555 36 N HA -0.022 4.718 4.740 0.000 0.000 0.244 36 N C 1.203 176.361 175.510 -0.586 0.000 1.114 36 N CA 0.279 53.104 53.050 -0.374 0.000 0.963 36 N CB -0.260 38.122 38.487 -0.174 0.000 1.276 36 N HN 0.769 nan 8.380 nan 0.000 0.510 37 H N 2.811 121.584 119.070 -0.495 0.000 2.387 37 H HA -0.125 4.431 4.556 0.000 0.000 0.299 37 H C 1.604 176.890 175.328 -0.070 0.000 1.090 37 H CA 1.097 57.006 56.048 -0.231 0.000 1.332 37 H CB 0.425 30.247 29.762 0.101 0.000 1.386 37 H HN 0.486 nan 8.280 nan 0.000 0.516 38 L N 1.544 122.823 121.223 0.094 0.000 1.971 38 L HA -0.209 4.131 4.340 0.000 0.000 0.215 38 L C 2.673 179.552 176.870 0.015 0.000 1.072 38 L CA 2.223 57.103 54.840 0.067 0.000 0.758 38 L CB -0.993 41.077 42.059 0.019 0.000 0.889 38 L HN 0.418 nan 8.230 nan 0.000 0.433 39 I N -3.278 117.258 120.570 -0.056 0.000 2.493 39 I HA -0.208 3.962 4.170 0.000 0.000 0.254 39 I C 2.197 178.228 176.117 -0.144 0.000 1.160 39 I CA 1.538 62.771 61.300 -0.111 0.000 1.445 39 I CB -0.771 37.126 38.000 -0.171 0.000 1.086 39 I HN 0.279 nan 8.210 nan 0.000 0.433 40 H N 1.461 120.424 119.070 -0.178 0.000 2.363 40 H HA -0.098 4.458 4.556 0.000 0.000 0.301 40 H C 2.177 177.475 175.328 -0.050 0.000 1.074 40 H CA 2.049 58.020 56.048 -0.129 0.000 1.354 40 H CB -0.103 29.536 29.762 -0.204 0.000 1.397 40 H HN 0.649 nan 8.280 nan 0.000 0.516 41 E N 1.080 121.337 120.200 0.095 0.000 2.274 41 E HA -0.125 4.226 4.350 0.000 0.000 0.194 41 E C 1.287 177.936 176.600 0.082 0.000 0.996 41 E CA 0.812 57.286 56.400 0.123 0.000 0.840 41 E CB -0.033 29.811 29.700 0.241 0.000 0.772 41 E HN 0.355 nan 8.360 nan 0.000 0.491 42 K N 0.094 120.521 120.400 0.046 0.000 2.486 42 K HA 0.048 4.368 4.320 0.000 0.000 0.194 42 K C 1.638 178.241 176.600 0.005 0.000 1.033 42 K CA 0.348 56.648 56.287 0.022 0.000 1.004 42 K CB 0.261 32.764 32.500 0.004 0.000 0.798 42 K HN -0.002 nan 8.250 nan 0.000 0.495 43 K N 0.157 120.555 120.400 -0.002 0.000 2.367 43 K HA 0.171 4.491 4.320 0.000 0.000 0.198 43 K C 0.483 177.093 176.600 0.016 0.000 1.132 43 K CA 0.259 56.540 56.287 -0.011 0.000 0.941 43 K CB 0.750 33.218 32.500 -0.054 0.000 1.052 43 K HN -0.031 nan 8.250 nan 0.000 0.507 44 I N 3.179 123.774 120.570 0.042 0.000 2.297 44 I HA 0.120 4.290 4.170 0.000 0.000 0.291 44 I C -0.177 175.977 176.117 0.062 0.000 1.033 44 I CA -0.001 61.333 61.300 0.057 0.000 1.253 44 I CB 0.815 38.865 38.000 0.082 0.000 1.396 44 I HN -0.054 nan 8.210 nan 0.000 0.476 45 D N 5.489 125.919 120.400 0.051 0.000 2.895 45 D HA 0.171 4.811 4.640 0.000 0.000 0.258 45 D C -0.301 176.033 176.300 0.056 0.000 1.311 45 D CA 0.054 54.086 54.000 0.054 0.000 0.843 45 D CB 0.562 41.386 40.800 0.039 0.000 1.055 45 D HN 0.404 nan 8.370 nan 0.000 0.486 46 N N 0.159 118.899 118.700 0.067 0.000 2.480 46 N HA 0.080 4.820 4.740 0.000 0.000 0.289 46 N C 0.727 176.297 175.510 0.099 0.000 1.073 46 N CA -0.444 52.648 53.050 0.070 0.000 0.885 46 N CB 1.626 40.147 38.487 0.057 0.000 1.421 46 N HN -0.040 nan 8.380 nan 0.000 0.503 47 C N 0.677 120.049 119.300 0.120 0.000 2.422 47 C HA -0.059 4.402 4.460 0.000 0.000 0.279 47 C C 2.129 177.248 174.990 0.215 0.000 1.305 47 C CA 0.480 59.617 59.018 0.197 0.000 1.757 47 C CB -0.435 27.411 27.740 0.176 0.000 1.962 47 C HN 0.716 nan 8.230 nan 0.000 0.499 48 E N 0.511 120.795 120.200 0.139 0.000 2.338 48 E HA -0.135 4.216 4.350 0.000 0.000 0.197 48 E C 1.988 178.653 176.600 0.109 0.000 1.007 48 E CA 1.047 57.523 56.400 0.125 0.000 0.849 48 E CB -0.229 29.523 29.700 0.087 0.000 0.774 48 E HN 0.600 nan 8.360 nan 0.000 0.506 49 T N 0.131 114.736 114.554 0.084 0.000 2.699 49 T HA -0.194 4.156 4.350 0.000 0.000 0.268 49 T C 1.912 176.631 174.700 0.032 0.000 1.036 49 T CA 1.226 63.358 62.100 0.054 0.000 1.147 49 T CB -0.137 68.758 68.868 0.045 0.000 0.862 49 T HN 0.331 nan 8.240 nan 0.000 0.446 50 C N -0.205 119.091 119.300 -0.006 0.000 2.543 50 C HA 0.127 4.587 4.460 0.000 0.000 0.289 50 C C 1.313 176.230 174.990 -0.121 0.000 1.368 50 C CA -0.531 58.410 59.018 -0.127 0.000 1.778 50 C CB -0.718 26.842 27.740 -0.300 0.000 2.155 50 C HN 0.545 nan 8.230 nan 0.000 0.529 51 H N 2.223 121.312 119.070 0.032 0.000 3.195 51 H HA 0.034 4.590 4.556 0.000 0.000 0.241 51 H C 1.100 176.417 175.328 -0.018 0.000 1.823 51 H CA 0.459 56.500 56.048 -0.012 0.000 1.466 51 H CB -0.621 29.136 29.762 -0.008 0.000 1.819 51 H HN 0.779 nan 8.280 nan 0.000 0.575 52 H N 0.073 119.180 119.070 0.062 0.000 2.545 52 H HA -0.077 4.479 4.556 0.000 0.000 0.282 52 H C 1.403 176.759 175.328 0.047 0.000 1.020 52 H CA 1.170 57.244 56.048 0.043 0.000 1.243 52 H CB 0.160 29.934 29.762 0.020 0.000 1.377 52 H HN 0.331 nan 8.280 nan 0.000 0.581 53 T N -3.659 110.719 114.554 -0.292 0.000 3.223 53 T HA 0.526 4.876 4.350 0.000 0.000 0.259 53 T C 1.452 176.114 174.700 -0.064 0.000 1.015 53 T CA 0.049 62.049 62.100 -0.167 0.000 0.908 53 T CB -0.104 68.614 68.868 -0.250 0.000 1.054 53 T HN 0.733 nan 8.240 nan 0.000 0.567 54 G N 2.493 111.284 108.800 -0.014 0.000 4.933 54 G HA2 -0.270 3.690 3.960 0.000 0.000 0.285 54 G HA3 -0.270 3.690 3.960 0.000 0.000 0.285 54 G C -0.486 174.400 174.900 -0.024 0.000 1.596 54 G CA -0.127 44.972 45.100 -0.002 0.000 1.081 54 G HN 0.694 nan 8.290 nan 0.000 0.710 55 D N 4.808 125.178 120.400 -0.049 0.000 2.531 55 D HA 0.450 5.091 4.640 0.000 0.000 0.239 55 D C -2.373 173.858 176.300 -0.115 0.000 1.144 55 D CA -0.172 53.782 54.000 -0.076 0.000 0.869 55 D CB 0.597 41.358 40.800 -0.065 0.000 1.160 55 D HN 0.365 nan 8.370 nan 0.000 0.484 56 P HA 0.130 nan 4.420 nan 0.000 0.277 56 P C -0.772 176.412 177.300 -0.193 0.000 1.354 56 P CA -0.407 62.392 63.100 -0.502 0.000 0.891 56 P CB 0.587 31.870 31.700 -0.695 0.000 1.058 57 V N 0.470 120.373 119.914 -0.018 0.000 3.078 57 V HA 0.696 4.816 4.120 0.000 0.000 0.311 57 V C 0.006 176.143 176.094 0.071 0.000 1.138 57 V CA -1.390 60.917 62.300 0.011 0.000 1.007 57 V CB 1.777 33.588 31.823 -0.021 0.000 1.045 57 V HN 0.417 nan 8.190 nan 0.000 0.432 58 S N 0.587 116.314 115.700 0.044 0.000 2.546 58 S HA 0.038 4.508 4.470 0.000 0.000 0.290 58 S C 1.275 175.892 174.600 0.027 0.000 1.290 58 S CA 0.223 58.448 58.200 0.041 0.000 1.069 58 S CB 0.161 63.383 63.200 0.037 0.000 0.846 58 S HN 1.104 nan 8.310 nan 0.000 0.495 59 C N 2.925 122.238 119.300 0.022 0.000 2.401 59 C HA -0.126 4.334 4.460 0.000 0.000 0.276 59 C C 3.011 178.046 174.990 0.076 0.000 1.233 59 C CA 1.073 60.128 59.018 0.063 0.000 1.753 59 C CB -2.154 25.607 27.740 0.034 0.000 2.029 59 C HN 1.061 nan 8.230 nan 0.000 0.478 60 S N 1.236 116.966 115.700 0.049 0.000 2.603 60 S HA -0.096 4.374 4.470 0.000 0.000 0.229 60 S C 1.427 176.038 174.600 0.017 0.000 0.972 60 S CA 1.340 59.573 58.200 0.055 0.000 0.935 60 S CB -1.000 62.234 63.200 0.057 0.000 0.769 60 S HN 0.820 nan 8.310 nan 0.000 0.536 61 T N -1.538 113.012 114.554 -0.006 0.000 2.867 61 T HA -0.035 4.315 4.350 0.000 0.000 0.268 61 T C 1.735 176.390 174.700 -0.076 0.000 1.057 61 T CA 1.231 63.311 62.100 -0.034 0.000 1.136 61 T CB -0.892 67.954 68.868 -0.036 0.000 0.874 61 T HN 0.563 nan 8.240 nan 0.000 0.466 62 C N -0.054 119.168 119.300 -0.130 0.000 2.800 62 C HA 0.300 4.760 4.460 0.000 0.000 0.379 62 C C 0.865 175.690 174.990 -0.274 0.000 1.304 62 C CA -0.643 58.225 59.018 -0.250 0.000 1.960 62 C CB -0.541 26.962 27.740 -0.395 0.000 2.599 62 C HN 0.560 nan 8.230 nan 0.000 0.578 63 H N 2.551 121.611 119.070 -0.016 0.000 2.702 63 H HA 0.246 4.803 4.556 0.000 0.000 0.252 63 H C 0.426 175.757 175.328 0.005 0.000 1.493 63 H CA 0.240 56.286 56.048 -0.003 0.000 1.273 63 H CB 0.150 29.911 29.762 -0.002 0.000 1.537 63 H HN 0.476 nan 8.280 nan 0.000 0.547 64 T N -2.179 112.431 114.554 0.094 0.000 2.816 64 T HA 0.130 4.480 4.350 0.000 0.000 0.282 64 T C 1.850 176.604 174.700 0.091 0.000 0.993 64 T CA -0.753 61.392 62.100 0.076 0.000 0.994 64 T CB 1.246 70.143 68.868 0.048 0.000 1.025 64 T HN 0.123 nan 8.240 nan 0.000 0.529 65 V N 1.573 121.535 119.914 0.080 0.000 2.332 65 V HA -0.163 3.957 4.120 0.000 0.000 0.248 65 V C 2.604 178.746 176.094 0.081 0.000 1.055 65 V CA 2.227 64.575 62.300 0.081 0.000 1.038 65 V CB -1.035 30.832 31.823 0.073 0.000 0.651 65 V HN 0.908 nan 8.190 nan 0.000 0.450 66 E N -0.171 120.075 120.200 0.076 0.000 2.230 66 E HA 0.336 4.686 4.350 0.000 0.000 0.192 66 E C 1.014 177.678 176.600 0.107 0.000 0.987 66 E CA 0.684 57.132 56.400 0.080 0.000 0.841 66 E CB -0.031 29.710 29.700 0.068 0.000 0.783 66 E HN 0.649 nan 8.360 nan 0.000 0.481 67 G N 1.164 110.029 108.800 0.109 0.000 2.719 67 G HA2 -0.115 3.845 3.960 0.000 0.000 0.686 67 G HA3 -0.115 3.845 3.960 0.000 0.000 0.686 67 G C -0.707 174.271 174.900 0.129 0.000 1.201 67 G CA -0.243 44.939 45.100 0.136 0.000 0.768 67 G HN 0.217 nan 8.290 nan 0.000 0.629 68 K N 0.232 120.637 120.400 0.008 0.000 2.533 68 K HA 0.827 5.147 4.320 0.000 0.000 0.284 68 K C 1.162 177.422 176.600 -0.566 0.000 1.025 68 K CA -0.080 56.139 56.287 -0.113 0.000 0.900 68 K CB 1.001 33.463 32.500 -0.064 0.000 1.519 68 K HN 1.653 nan 8.250 nan 0.000 0.432 69 A N 0.862 123.314 122.820 -0.613 0.000 1.940 69 A HA -0.174 4.146 4.320 0.000 0.000 0.219 69 A C 1.660 178.970 177.584 -0.457 0.000 1.176 69 A CA 2.097 53.667 52.037 -0.778 0.000 0.631 69 A CB -0.853 17.964 19.000 -0.305 0.000 0.814 69 A HN 0.823 nan 8.150 nan 0.000 0.446 70 E N -0.478 119.547 120.200 -0.292 0.000 2.160 70 E HA -0.066 4.284 4.350 0.000 0.000 0.195 70 E C 1.658 178.104 176.600 -0.256 0.000 0.991 70 E CA 1.169 57.437 56.400 -0.221 0.000 0.810 70 E CB -0.335 29.261 29.700 -0.173 0.000 0.742 70 E HN 0.547 nan 8.360 nan 0.000 0.466 71 G N -0.264 108.350 108.800 -0.311 0.000 3.605 71 G HA2 -0.023 3.938 3.960 0.000 0.000 0.277 71 G HA3 -0.023 3.938 3.960 0.000 0.000 0.277 71 G C 0.020 174.833 174.900 -0.144 0.000 1.093 71 G CA -0.054 44.848 45.100 -0.330 0.000 0.821 71 G HN 0.318 nan 8.290 nan 0.000 0.532 72 N N -0.287 118.280 118.700 -0.222 0.000 2.725 72 N HA -0.314 4.426 4.740 0.000 0.000 0.249 72 N C 0.185 175.700 175.510 0.009 0.000 1.103 72 N CA 0.627 53.602 53.050 -0.124 0.000 0.707 72 N CB -0.757 37.758 38.487 0.046 0.000 1.043 72 N HN 0.459 nan 8.380 nan 0.000 0.553 73 Y N -3.389 116.937 120.300 0.042 0.000 4.881 73 Y HA -0.253 4.297 4.550 0.000 0.000 0.241 73 Y C 0.494 176.448 175.900 0.090 0.000 0.985 73 Y CA 0.811 58.944 58.100 0.055 0.000 1.976 73 Y CB -1.562 36.921 38.460 0.039 0.000 1.528 73 Y HN 0.234 nan 8.280 nan 0.000 0.581 74 I N 2.581 123.287 120.570 0.226 0.000 2.505 74 I HA 0.051 4.221 4.170 0.000 0.000 0.287 74 I C 1.300 177.591 176.117 0.290 0.000 1.104 74 I CA 0.391 61.835 61.300 0.240 0.000 1.387 74 I CB 0.124 38.283 38.000 0.264 0.000 1.404 74 I HN 0.270 nan 8.210 nan 0.000 0.528 75 T N 3.384 118.038 114.554 0.167 0.000 2.788 75 T HA 0.179 4.530 4.350 0.000 0.000 0.287 75 T C 1.254 176.007 174.700 0.088 0.000 1.007 75 T CA -0.686 61.499 62.100 0.141 0.000 1.005 75 T CB 1.304 70.237 68.868 0.107 0.000 1.012 75 T HN 0.422 nan 8.240 nan 0.000 0.530 76 L N 0.904 122.184 121.223 0.095 0.000 2.013 76 L HA -0.077 4.263 4.340 0.000 0.000 0.212 76 L C 2.289 179.158 176.870 -0.002 0.000 1.073 76 L CA 2.522 57.388 54.840 0.043 0.000 0.753 76 L CB -1.208 40.892 42.059 0.068 0.000 0.890 76 L HN 0.994 nan 8.230 nan 0.000 0.432 77 D N -0.809 119.641 120.400 0.083 0.000 2.106 77 D HA -0.296 4.344 4.640 0.000 0.000 0.191 77 D C 2.305 178.709 176.300 0.174 0.000 0.997 77 D CA 1.651 55.771 54.000 0.200 0.000 0.834 77 D CB -0.156 40.757 40.800 0.189 0.000 0.956 77 D HN 0.217 nan 8.370 nan 0.000 0.448 78 R N 0.329 120.869 120.500 0.068 0.000 2.081 78 R HA 0.088 4.428 4.340 0.000 0.000 0.235 78 R C 2.123 178.364 176.300 -0.098 0.000 1.131 78 R CA 1.813 57.923 56.100 0.017 0.000 0.960 78 R CB -1.001 29.305 30.300 0.009 0.000 0.856 78 R HN 0.200 nan 8.270 nan 0.000 0.436 79 A N 0.122 122.807 122.820 -0.225 0.000 1.902 79 A HA -0.129 4.191 4.320 0.000 0.000 0.217 79 A C 1.974 179.375 177.584 -0.305 0.000 1.181 79 A CA 1.768 53.562 52.037 -0.406 0.000 0.623 79 A CB -0.337 18.251 19.000 -0.686 0.000 0.818 79 A HN 0.307 nan 8.150 nan 0.000 0.443 80 M N -1.514 117.894 119.600 -0.320 0.000 2.435 80 M HA 0.065 4.545 4.480 0.000 0.000 0.265 80 M C 1.150 177.193 176.300 -0.428 0.000 1.104 80 M CA 1.275 56.304 55.300 -0.450 0.000 1.140 80 M CB -1.098 31.120 32.600 -0.637 0.000 1.372 80 M HN 0.642 nan 8.290 nan 0.000 0.456 81 H N -0.907 118.136 119.070 -0.044 0.000 2.986 81 H HA 0.506 5.062 4.556 0.001 0.000 0.267 81 H C 0.673 176.010 175.328 0.016 0.000 1.072 81 H CA -0.095 55.964 56.048 0.018 0.000 1.202 81 H CB 0.337 30.149 29.762 0.085 0.000 1.535 81 H HN 0.254 nan 8.280 nan 0.000 0.522 82 A N 1.336 124.191 122.820 0.058 0.000 2.565 82 A HA 0.106 4.426 4.320 0.000 0.000 0.237 82 A C 1.434 179.035 177.584 0.027 0.000 1.053 82 A CA 1.018 53.072 52.037 0.029 0.000 0.755 82 A CB 0.021 19.002 19.000 -0.031 0.000 0.980 82 A HN 0.565 nan 8.150 nan 0.000 0.506 83 T N -1.477 113.096 114.554 0.032 0.000 2.959 83 T HA 0.071 4.421 4.350 0.000 0.000 0.254 83 T C 0.230 174.932 174.700 0.004 0.000 1.003 83 T CA 0.193 62.306 62.100 0.021 0.000 0.950 83 T CB -0.118 68.769 68.868 0.033 0.000 1.090 83 T HN 0.646 nan 8.240 nan 0.000 0.503 84 N N 2.562 121.264 118.700 0.002 0.000 3.234 84 N HA 0.363 5.103 4.740 0.000 0.000 0.272 84 N C -0.908 174.595 175.510 -0.012 0.000 1.254 84 N CA -0.407 52.641 53.050 -0.003 0.000 1.087 84 N CB 0.086 38.573 38.487 0.000 0.000 1.356 84 N HN 0.487 nan 8.380 nan 0.000 0.511 85 I N 0.525 121.083 120.570 -0.020 0.000 2.321 85 I HA 0.372 4.542 4.170 0.000 0.000 0.291 85 I C 0.455 176.555 176.117 -0.028 0.000 0.998 85 I CA -1.087 60.193 61.300 -0.033 0.000 1.227 85 I CB 1.342 39.309 38.000 -0.054 0.000 1.368 85 I HN 0.224 nan 8.210 nan 0.000 0.466 86 A N 6.612 129.418 122.820 -0.025 0.000 2.450 86 A HA 0.181 4.501 4.320 0.000 0.000 0.255 86 A C 0.361 177.932 177.584 -0.022 0.000 1.096 86 A CA -0.345 51.682 52.037 -0.018 0.000 0.778 86 A CB 0.142 19.135 19.000 -0.010 0.000 1.031 86 A HN 0.737 nan 8.150 nan 0.000 0.494 87 K N 1.773 122.164 120.400 -0.015 0.000 2.466 87 K HA -0.029 4.291 4.320 0.000 0.000 0.278 87 K C -0.247 176.347 176.600 -0.011 0.000 1.048 87 K CA 0.175 56.454 56.287 -0.013 0.000 1.088 87 K CB 0.213 32.709 32.500 -0.007 0.000 0.884 87 K HN 0.541 nan 8.250 nan 0.000 0.478 88 R N 2.638 123.130 120.500 -0.013 0.000 2.267 88 R HA 0.071 4.411 4.340 0.000 0.000 0.319 88 R C 0.875 177.176 176.300 0.003 0.000 1.067 88 R CA -0.014 56.083 56.100 -0.006 0.000 0.936 88 R CB 0.748 31.043 30.300 -0.009 0.000 1.006 88 R HN 0.778 nan 8.270 nan 0.000 0.452 89 A N 4.498 127.322 122.820 0.005 0.000 1.842 89 A HA -0.188 4.133 4.320 0.000 0.000 0.217 89 A C 0.905 178.496 177.584 0.011 0.000 1.206 89 A CA 1.346 53.388 52.037 0.008 0.000 0.630 89 A CB -0.208 18.797 19.000 0.008 0.000 0.839 89 A HN 0.572 nan 8.150 nan 0.000 0.447 90 K N -0.744 119.664 120.400 0.014 0.000 2.227 90 K HA 0.443 4.763 4.320 0.000 0.000 0.280 90 K C 0.734 177.348 176.600 0.023 0.000 1.041 90 K CA 0.306 56.603 56.287 0.018 0.000 0.905 90 K CB 0.227 32.737 32.500 0.018 0.000 1.068 90 K HN 0.966 nan 8.250 nan 0.000 0.470 91 G N 3.460 112.275 108.800 0.025 0.000 2.527 91 G HA2 -0.286 3.674 3.960 0.000 0.000 0.268 91 G HA3 -0.286 3.674 3.960 0.000 0.000 0.268 91 G C -0.811 174.111 174.900 0.036 0.000 1.175 91 G CA -0.360 44.761 45.100 0.034 0.000 0.962 91 G HN 0.708 nan 8.290 nan 0.000 0.560 92 N N 1.598 120.331 118.700 0.055 0.000 2.419 92 N HA 0.435 5.175 4.740 0.000 0.000 0.264 92 N C -0.129 175.391 175.510 0.017 0.000 1.031 92 N CA 0.188 53.272 53.050 0.056 0.000 0.951 92 N CB 1.163 39.718 38.487 0.113 0.000 1.101 92 N HN 0.566 nan 8.380 nan 0.000 0.488 93 T N 4.306 118.853 114.554 -0.011 0.000 2.743 93 T HA 0.180 4.530 4.350 0.000 0.000 0.290 93 T C -1.995 172.643 174.700 -0.104 0.000 0.908 93 T CA -0.833 61.234 62.100 -0.055 0.000 1.092 93 T CB 0.191 69.036 68.868 -0.037 0.000 0.882 93 T HN 0.258 nan 8.240 nan 0.000 0.531 94 P HA 0.158 nan 4.420 nan 0.000 0.269 94 P C -0.380 176.809 177.300 -0.186 0.000 1.211 94 P CA -0.399 62.484 63.100 -0.362 0.000 0.781 94 P CB 0.371 31.641 31.700 -0.717 0.000 0.877 95 V N -1.538 118.292 119.914 -0.140 0.000 2.960 95 V HA 0.852 4.973 4.120 0.000 0.000 0.315 95 V C -0.190 175.818 176.094 -0.144 0.000 1.087 95 V CA -0.850 61.381 62.300 -0.114 0.000 0.982 95 V CB 1.777 33.552 31.823 -0.079 0.000 1.039 95 V HN 0.658 nan 8.190 nan 0.000 0.437 96 S N 0.513 116.126 115.700 -0.145 0.000 2.664 96 S HA 0.402 4.872 4.470 0.000 0.000 0.304 96 S C 0.991 175.457 174.600 -0.223 0.000 1.099 96 S CA -0.022 58.069 58.200 -0.183 0.000 1.003 96 S CB 1.138 64.250 63.200 -0.146 0.000 1.092 96 S HN 1.049 nan 8.310 nan 0.000 0.525 97 C N 0.753 119.880 119.300 -0.288 0.000 2.393 97 C HA -0.079 4.381 4.460 0.000 0.000 0.276 97 C C 2.667 177.380 174.990 -0.463 0.000 1.215 97 C CA 0.750 59.526 59.018 -0.403 0.000 1.743 97 C CB -1.737 25.793 27.740 -0.350 0.000 2.044 97 C HN 0.762 nan 8.230 nan 0.000 0.464 98 V N 2.034 121.829 119.914 -0.197 0.000 2.358 98 V HA -0.180 3.941 4.120 0.000 0.000 0.246 98 V C 2.751 178.828 176.094 -0.027 0.000 1.047 98 V CA 2.470 64.755 62.300 -0.026 0.000 1.035 98 V CB -0.957 30.981 31.823 0.191 0.000 0.658 98 V HN 0.783 nan 8.190 nan 0.000 0.452 99 S N -0.811 114.859 115.700 -0.050 0.000 2.368 99 S HA -0.270 4.200 4.470 0.000 0.000 0.225 99 S C 2.100 176.682 174.600 -0.029 0.000 1.030 99 S CA 1.640 59.824 58.200 -0.027 0.000 0.999 99 S CB -1.152 62.025 63.200 -0.039 0.000 0.844 99 S HN 0.600 nan 8.310 nan 0.000 0.459 100 C N 2.159 121.419 119.300 -0.067 0.000 2.453 100 C HA -0.030 4.430 4.460 0.000 0.000 0.277 100 C C 2.560 177.601 174.990 0.084 0.000 1.262 100 C CA 1.243 60.257 59.018 -0.007 0.000 1.718 100 C CB -1.761 25.976 27.740 -0.005 0.000 2.031 100 C HN 0.739 nan 8.230 nan 0.000 0.480 101 H N -0.184 118.867 119.070 -0.033 0.000 2.352 101 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 101 H C 2.262 177.523 175.328 -0.112 0.000 1.097 101 H CA 1.581 57.575 56.048 -0.090 0.000 1.311 101 H CB -0.011 29.655 29.762 -0.160 0.000 1.377 101 H HN 0.498 nan 8.280 nan 0.000 0.504 102 E N 0.998 121.231 120.200 0.054 0.000 2.077 102 E HA -0.168 4.182 4.350 0.000 0.000 0.193 102 E C 2.209 178.798 176.600 -0.018 0.000 0.989 102 E CA 0.820 57.219 56.400 -0.002 0.000 0.800 102 E CB -0.201 29.509 29.700 0.017 0.000 0.746 102 E HN 0.604 nan 8.360 nan 0.000 0.452 103 Q N 0.140 119.940 119.800 0.000 0.000 2.096 103 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 103 Q C 2.229 178.221 176.000 -0.014 0.000 0.982 103 Q CA 1.206 57.007 55.803 -0.003 0.000 0.850 103 Q CB -0.013 28.728 28.738 0.004 0.000 0.901 103 Q HN 0.275 nan 8.270 nan 0.000 0.422 104 Q N -0.367 119.424 119.800 -0.015 0.000 2.045 104 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 104 Q C 2.296 178.254 176.000 -0.070 0.000 0.991 104 Q CA 2.134 57.916 55.803 -0.035 0.000 0.851 104 Q CB -1.005 27.706 28.738 -0.045 0.000 0.911 104 Q HN 0.578 nan 8.270 nan 0.000 0.418 105 T N -1.636 112.835 114.554 -0.138 0.000 2.977 105 T HA -0.090 4.260 4.350 0.000 0.000 0.271 105 T C 1.632 176.295 174.700 -0.062 0.000 1.105 105 T CA 1.259 63.231 62.100 -0.214 0.000 1.116 105 T CB 0.028 68.566 68.868 -0.549 0.000 0.878 105 T HN 0.210 nan 8.240 nan 0.000 0.509 106 K N 0.308 120.689 120.400 -0.031 0.000 2.308 106 K HA 0.183 4.503 4.320 0.000 0.000 0.197 106 K C 2.119 178.725 176.600 0.010 0.000 1.049 106 K CA 0.577 56.868 56.287 0.007 0.000 0.991 106 K CB 0.334 32.838 32.500 0.007 0.000 0.836 106 K HN 0.461 nan 8.250 nan 0.000 0.500 107 E N 0.239 120.439 120.200 0.001 0.000 2.460 107 E HA 0.063 4.413 4.350 0.000 0.000 0.200 107 E C -0.251 176.353 176.600 0.007 0.000 1.011 107 E CA -0.009 56.395 56.400 0.005 0.000 0.912 107 E CB 0.666 30.368 29.700 0.003 0.000 0.953 107 E HN 0.052 nan 8.360 nan 0.000 0.494 108 R N 1.365 121.868 120.500 0.006 0.000 2.229 108 R HA 0.288 4.628 4.340 0.000 0.000 0.332 108 R C 0.927 177.241 176.300 0.024 0.000 0.989 108 R CA -0.281 55.825 56.100 0.010 0.000 0.842 108 R CB 1.261 31.563 30.300 0.002 0.000 1.119 108 R HN -0.009 nan 8.270 nan 0.000 0.456 109 R N 2.876 123.390 120.500 0.023 0.000 2.119 109 R HA -0.226 4.114 4.340 0.000 0.000 0.246 109 R C 1.499 177.823 176.300 0.041 0.000 1.146 109 R CA 2.227 58.344 56.100 0.029 0.000 0.962 109 R CB 0.131 30.443 30.300 0.019 0.000 0.863 109 R HN 0.703 nan 8.270 nan 0.000 0.442 110 E N -0.250 119.974 120.200 0.039 0.000 2.409 110 E HA -0.144 4.206 4.350 0.000 0.000 0.198 110 E C 1.499 178.149 176.600 0.084 0.000 1.024 110 E CA 1.218 57.648 56.400 0.051 0.000 0.861 110 E CB -0.230 29.494 29.700 0.040 0.000 0.788 110 E HN 0.494 nan 8.360 nan 0.000 0.521 111 C N 0.453 119.807 119.300 0.090 0.000 2.535 111 C HA 0.474 4.934 4.460 0.000 0.000 0.310 111 C C 2.664 177.773 174.990 0.198 0.000 1.344 111 C CA 0.277 59.387 59.018 0.154 0.000 1.831 111 C CB -0.215 27.563 27.740 0.062 0.000 2.284 111 C HN 0.534 nan 8.230 nan 0.000 0.523 112 A N 1.112 124.003 122.820 0.119 0.000 2.209 112 A HA 0.281 4.601 4.320 0.000 0.000 0.212 112 A C 2.074 179.722 177.584 0.107 0.000 1.158 112 A CA 1.545 53.650 52.037 0.114 0.000 0.742 112 A CB -0.724 18.316 19.000 0.067 0.000 0.790 112 A HN 0.565 nan 8.150 nan 0.000 0.472 113 G N -0.732 108.128 108.800 0.100 0.000 2.456 113 G HA2 -0.160 3.800 3.960 0.000 0.000 0.213 113 G HA3 -0.160 3.800 3.960 0.000 0.000 0.213 113 G C 1.563 176.494 174.900 0.051 0.000 1.215 113 G CA 1.110 46.257 45.100 0.078 0.000 0.805 113 G HN 0.457 nan 8.290 nan 0.000 0.537 114 C N 0.266 119.588 119.300 0.037 0.000 2.413 114 C HA -0.044 4.416 4.460 0.000 0.000 0.276 114 C C 2.465 177.368 174.990 -0.145 0.000 1.236 114 C CA 0.777 59.752 59.018 -0.071 0.000 1.735 114 C CB -1.151 26.521 27.740 -0.113 0.000 2.031 114 C HN 0.493 nan 8.230 nan 0.000 0.474 115 H N 0.024 119.115 119.070 0.035 0.000 2.559 115 H HA 0.062 4.618 4.556 0.000 0.000 0.273 115 H C 2.169 177.508 175.328 0.019 0.000 1.000 115 H CA 1.029 57.095 56.048 0.031 0.000 1.195 115 H CB -0.126 29.660 29.762 0.041 0.000 1.368 115 H HN 0.534 nan 8.280 nan 0.000 0.592 116 A N 1.142 124.010 122.820 0.080 0.000 2.119 116 A HA -0.016 4.304 4.320 0.000 0.000 0.217 116 A C 2.129 179.722 177.584 0.015 0.000 1.153 116 A CA 0.864 52.929 52.037 0.047 0.000 0.692 116 A CB -0.368 18.655 19.000 0.039 0.000 0.799 116 A HN 0.497 nan 8.150 nan 0.000 0.458 117 I N -3.124 117.439 120.570 -0.011 0.000 4.240 117 I HA 0.310 4.481 4.170 0.000 0.000 0.331 117 I C 0.355 176.461 176.117 -0.018 0.000 1.381 117 I CA -0.378 60.912 61.300 -0.017 0.000 1.136 117 I CB 0.550 38.530 38.000 -0.033 0.000 1.137 117 I HN -0.022 nan 8.210 nan 0.000 0.411 118 V N 0.348 120.227 119.914 -0.059 0.000 2.686 118 V HA 0.553 4.674 4.120 0.000 0.000 0.295 118 V C -0.026 176.050 176.094 -0.030 0.000 1.057 118 V CA 0.232 62.496 62.300 -0.060 0.000 1.012 118 V CB 1.222 32.955 31.823 -0.149 0.000 1.006 118 V HN 0.233 nan 8.190 nan 0.000 0.477 119 T N 6.443 120.977 114.554 -0.034 0.000 2.772 119 T HA 0.543 4.893 4.350 0.000 0.000 0.288 119 T C -2.451 172.213 174.700 -0.060 0.000 0.994 119 T CA -0.613 61.456 62.100 -0.053 0.000 0.951 119 T CB 1.058 69.877 68.868 -0.082 0.000 0.933 119 T HN 0.833 nan 8.240 nan 0.000 0.447 120 P HA 0.251 nan 4.420 nan 0.000 0.268 120 P C 0.695 177.893 177.300 -0.169 0.000 1.205 120 P CA -0.400 62.631 63.100 -0.116 0.000 0.771 120 P CB 0.900 32.481 31.700 -0.198 0.000 0.858 121 K N 1.653 121.972 120.400 -0.135 0.000 2.186 121 K HA 0.018 4.338 4.320 0.000 0.000 0.202 121 K C 0.320 176.811 176.600 -0.182 0.000 1.052 121 K CA 0.215 56.436 56.287 -0.110 0.000 0.965 121 K CB -0.040 32.447 32.500 -0.022 0.000 0.746 121 K HN 0.360 nan 8.250 nan 0.000 0.457 122 R N 2.226 122.513 120.500 -0.354 0.000 3.333 122 R HA -0.145 4.195 4.340 0.000 0.000 0.256 122 R C -0.610 175.700 176.300 0.016 0.000 1.010 122 R CA 0.821 56.638 56.100 -0.471 0.000 0.680 122 R CB -1.706 28.163 30.300 -0.718 0.000 1.102 122 R HN 0.479 nan 8.270 nan 0.000 0.440 123 D N -1.220 119.262 120.400 0.137 0.000 2.511 123 D HA 0.091 4.731 4.640 0.000 0.000 0.276 123 D C 0.930 177.379 176.300 0.247 0.000 1.220 123 D CA -0.597 53.498 54.000 0.159 0.000 1.077 123 D CB 0.309 41.175 40.800 0.111 0.000 1.126 123 D HN 0.056 nan 8.370 nan 0.000 0.583 124 E N -0.719 119.579 120.200 0.164 0.000 2.097 124 E HA -0.226 4.125 4.350 0.000 0.000 0.196 124 E C 1.902 178.598 176.600 0.159 0.000 1.000 124 E CA 1.554 58.038 56.400 0.139 0.000 0.804 124 E CB -0.225 29.527 29.700 0.086 0.000 0.740 124 E HN 0.558 nan 8.360 nan 0.000 0.454 125 A N 0.369 123.293 122.820 0.173 0.000 1.969 125 A HA -0.168 4.152 4.320 0.000 0.000 0.218 125 A C 1.772 179.482 177.584 0.210 0.000 1.169 125 A CA 0.990 53.120 52.037 0.155 0.000 0.635 125 A CB -0.765 18.322 19.000 0.145 0.000 0.810 125 A HN 0.466 nan 8.150 nan 0.000 0.445 126 W N 0.383 121.759 121.300 0.125 0.000 2.378 126 W HA -0.218 4.441 4.660 -0.000 0.000 0.313 126 W C 2.360 179.004 176.519 0.210 0.000 1.197 126 W CA 1.879 59.353 57.345 0.215 0.000 1.304 126 W CB -0.749 28.851 29.460 0.234 0.000 1.148 126 W HN 0.371 nan 8.180 nan 0.000 0.494 127 C N 0.663 120.121 119.300 0.265 0.000 2.413 127 C HA -0.156 4.304 4.460 0.000 0.000 0.276 127 C C 2.945 177.987 174.990 0.088 0.000 1.236 127 C CA 1.664 60.757 59.018 0.125 0.000 1.735 127 C CB -1.871 25.962 27.740 0.155 0.000 2.031 127 C HN 0.482 nan 8.230 nan 0.000 0.474 128 A N 0.285 123.142 122.820 0.063 0.000 2.121 128 A HA -0.109 4.211 4.320 0.000 0.000 0.218 128 A C 2.091 179.629 177.584 -0.077 0.000 1.154 128 A CA 2.040 54.094 52.037 0.028 0.000 0.679 128 A CB -0.874 18.143 19.000 0.027 0.000 0.795 128 A HN 0.611 nan 8.150 nan 0.000 0.458 129 T N -1.068 113.370 114.554 -0.193 0.000 2.803 129 T HA -0.179 4.172 4.350 0.000 0.000 0.269 129 T C 1.749 176.255 174.700 -0.324 0.000 1.052 129 T CA 1.757 63.619 62.100 -0.396 0.000 1.136 129 T CB -0.445 67.877 68.868 -0.909 0.000 0.864 129 T HN 0.636 nan 8.240 nan 0.000 0.467 130 C N -0.287 118.864 119.300 -0.249 0.000 2.487 130 C HA 0.146 4.606 4.460 0.000 0.000 0.311 130 C C 1.192 176.020 174.990 -0.270 0.000 1.367 130 C CA -0.621 58.252 59.018 -0.242 0.000 1.865 130 C CB -0.555 27.012 27.740 -0.288 0.000 2.277 130 C HN 0.533 nan 8.230 nan 0.000 0.521 131 H N 3.528 122.549 119.070 -0.081 0.000 3.216 131 H HA 0.108 4.664 4.556 0.001 0.000 0.263 131 H C 0.126 175.419 175.328 -0.058 0.000 1.601 131 H CA 0.496 56.511 56.048 -0.055 0.000 1.509 131 H CB -0.351 29.396 29.762 -0.026 0.000 1.759 131 H HN 0.658 nan 8.280 nan 0.000 0.533 132 N N 1.723 120.415 118.700 -0.014 0.000 2.232 132 N HA 0.002 4.742 4.740 0.000 0.000 0.240 132 N C -0.052 175.437 175.510 -0.034 0.000 1.307 132 N CA -0.479 52.551 53.050 -0.033 0.000 0.859 132 N CB -0.041 38.403 38.487 -0.073 0.000 1.260 132 N HN 0.183 nan 8.380 nan 0.000 0.501 133 I N 1.715 122.266 120.570 -0.031 0.000 2.872 133 I HA 0.019 4.189 4.170 0.000 0.000 0.291 133 I C 0.799 176.909 176.117 -0.012 0.000 1.216 133 I CA 0.422 61.702 61.300 -0.033 0.000 1.424 133 I CB 0.808 38.788 38.000 -0.034 0.000 1.351 133 I HN 0.235 nan 8.210 nan 0.000 0.592 134 T N 8.140 122.690 114.554 -0.008 0.000 2.916 134 T HA 0.200 4.550 4.350 0.000 0.000 0.303 134 T C -1.463 173.245 174.700 0.014 0.000 1.025 134 T CA -1.045 61.056 62.100 0.003 0.000 1.142 134 T CB 0.729 69.600 68.868 0.005 0.000 0.947 134 T HN 0.542 nan 8.240 nan 0.000 0.544 135 P HA -0.018 nan 4.420 nan 0.000 0.225 135 P C 1.328 178.642 177.300 0.024 0.000 1.148 135 P CA 0.648 63.760 63.100 0.020 0.000 0.779 135 P CB 0.023 31.733 31.700 0.016 0.000 0.780 136 S N -0.719 114.994 115.700 0.022 0.000 2.500 136 S HA -0.050 4.421 4.470 0.000 0.000 0.239 136 S C 1.123 175.744 174.600 0.036 0.000 0.989 136 S CA 0.232 58.447 58.200 0.025 0.000 0.951 136 S CB -0.736 62.477 63.200 0.022 0.000 0.759 136 S HN 0.264 nan 8.310 nan 0.000 0.523 137 M N 3.065 122.692 119.600 0.045 0.000 2.249 137 M HA 0.027 4.507 4.480 0.000 0.000 0.340 137 M C 0.402 176.738 176.300 0.061 0.000 1.166 137 M CA 0.335 55.675 55.300 0.067 0.000 1.115 137 M CB 0.526 33.181 32.600 0.091 0.000 1.606 137 M HN 0.225 nan 8.290 nan 0.000 0.448 138 T N 1.949 116.540 114.554 0.061 0.000 2.943 138 T HA 0.474 4.824 4.350 0.000 0.000 0.284 138 T C -2.261 172.470 174.700 0.053 0.000 1.015 138 T CA -1.806 60.322 62.100 0.047 0.000 1.042 138 T CB 1.262 70.150 68.868 0.033 0.000 1.055 138 T HN 0.466 nan 8.240 nan 0.000 0.500 139 P HA -0.150 nan 4.420 nan 0.000 0.216 139 P C 1.206 178.520 177.300 0.023 0.000 1.157 139 P CA 1.317 64.439 63.100 0.037 0.000 0.880 139 P CB 0.053 31.768 31.700 0.026 0.000 0.791 140 E N -0.350 119.858 120.200 0.014 0.000 2.058 140 E HA -0.223 4.127 4.350 0.000 0.000 0.194 140 E C 2.160 178.751 176.600 -0.016 0.000 0.997 140 E CA 1.371 57.770 56.400 -0.003 0.000 0.801 140 E CB -0.982 28.717 29.700 -0.000 0.000 0.746 140 E HN 0.430 nan 8.360 nan 0.000 0.450 141 Q N -0.429 119.376 119.800 0.008 0.000 2.124 141 Q HA -0.158 4.183 4.340 0.000 0.000 0.202 141 Q C 2.191 178.171 176.000 -0.033 0.000 0.977 141 Q CA 1.397 57.203 55.803 0.004 0.000 0.850 141 Q CB -0.248 28.530 28.738 0.067 0.000 0.901 141 Q HN 0.237 nan 8.270 nan 0.000 0.429 142 M N 0.898 120.526 119.600 0.047 0.000 2.080 142 M HA -0.210 4.270 4.480 0.000 0.000 0.260 142 M C 1.890 178.128 176.300 -0.103 0.000 1.068 142 M CA 1.721 57.068 55.300 0.079 0.000 1.109 142 M CB -0.175 32.504 32.600 0.132 0.000 1.342 142 M HN 0.009 nan 8.290 nan 0.000 0.405 143 Q N 0.191 119.947 119.800 -0.074 0.000 2.096 143 Q HA -0.195 4.146 4.340 0.000 0.000 0.204 143 Q C 2.233 178.129 176.000 -0.173 0.000 0.982 143 Q CA 1.783 57.530 55.803 -0.093 0.000 0.850 143 Q CB -0.529 28.179 28.738 -0.050 0.000 0.901 143 Q HN 0.599 nan 8.270 nan 0.000 0.422 144 K N -0.444 119.836 120.400 -0.201 0.000 2.097 144 K HA -0.075 4.245 4.320 0.000 0.000 0.205 144 K C 2.093 178.448 176.600 -0.409 0.000 1.050 144 K CA 1.064 57.215 56.287 -0.227 0.000 0.938 144 K CB -0.311 32.092 32.500 -0.161 0.000 0.718 144 K HN 0.297 nan 8.250 nan 0.000 0.442 145 G N 1.168 109.462 108.800 -0.843 0.000 2.422 145 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 145 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 145 G C 1.467 175.878 174.900 -0.814 0.000 1.146 145 G CA 0.660 44.800 45.100 -1.600 0.000 0.769 145 G HN 0.138 nan 8.290 nan 0.000 0.547 146 I N 1.038 121.294 120.570 -0.523 0.000 2.252 146 I HA -0.130 4.041 4.170 0.000 0.000 0.245 146 I C 2.186 178.239 176.117 -0.107 0.000 1.102 146 I CA 0.832 62.042 61.300 -0.151 0.000 1.385 146 I CB -0.100 37.868 38.000 -0.054 0.000 1.064 146 I HN 0.066 nan 8.210 nan 0.000 0.414 147 N N 0.714 119.335 118.700 -0.132 0.000 2.457 147 N HA -0.005 4.736 4.740 0.000 0.000 0.180 147 N C 1.324 176.786 175.510 -0.081 0.000 1.050 147 N CA 1.154 54.154 53.050 -0.082 0.000 0.906 147 N CB 0.334 38.778 38.487 -0.072 0.000 0.968 147 N HN 0.466 nan 8.380 nan 0.000 0.445 148 G N 0.685 109.413 108.800 -0.120 0.000 2.149 148 G HA2 -0.254 3.706 3.960 0.000 0.000 0.235 148 G HA3 -0.254 3.706 3.960 0.000 0.000 0.235 148 G C 0.637 175.495 174.900 -0.070 0.000 1.018 148 G CA 0.824 45.875 45.100 -0.081 0.000 0.728 148 G HN 0.460 nan 8.290 nan 0.000 0.508 149 T N -2.620 111.878 114.554 -0.093 0.000 3.084 149 T HA 0.560 4.910 4.350 0.000 0.000 0.270 149 T C 0.815 175.473 174.700 -0.069 0.000 1.008 149 T CA 0.237 62.297 62.100 -0.066 0.000 0.900 149 T CB 0.642 69.475 68.868 -0.058 0.000 1.084 149 T HN 0.892 nan 8.240 nan 0.000 0.538 150 L N 2.530 123.693 121.223 -0.100 0.000 2.416 150 L HA 0.456 4.796 4.340 0.000 0.000 0.272 150 L C -0.137 176.720 176.870 -0.023 0.000 1.161 150 L CA -0.616 54.180 54.840 -0.074 0.000 0.845 150 L CB 0.305 42.294 42.059 -0.116 0.000 1.119 150 L HN 0.256 nan 8.230 nan 0.000 0.464 151 L N 7.869 129.088 121.223 -0.006 0.000 2.453 151 L HA 0.128 4.469 4.340 0.000 0.000 0.272 151 L C -1.242 175.642 176.870 0.023 0.000 1.182 151 L CA -1.207 53.637 54.840 0.006 0.000 0.858 151 L CB 0.276 42.338 42.059 0.005 0.000 1.120 151 L HN 0.605 nan 8.230 nan 0.000 0.474 152 P HA -0.173 nan 4.420 nan 0.000 0.216 152 P C 1.421 178.741 177.300 0.034 0.000 1.153 152 P CA 1.416 64.536 63.100 0.033 0.000 0.858 152 P CB 0.152 31.865 31.700 0.021 0.000 0.789 153 G N -0.598 108.217 108.800 0.024 0.000 2.448 153 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 153 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 153 G C 1.258 176.176 174.900 0.030 0.000 1.127 153 G CA 0.795 45.909 45.100 0.022 0.000 0.766 153 G HN 0.209 nan 8.290 nan 0.000 0.552 154 D N 0.160 120.581 120.400 0.035 0.000 2.162 154 D HA -0.079 4.561 4.640 0.000 0.000 0.203 154 D C 2.268 178.611 176.300 0.072 0.000 0.967 154 D CA 0.313 54.340 54.000 0.044 0.000 0.840 154 D CB -0.182 40.640 40.800 0.036 0.000 0.972 154 D HN 0.160 nan 8.370 nan 0.000 0.482 155 N N 1.703 120.456 118.700 0.088 0.000 2.043 155 N HA -0.181 4.559 4.740 0.000 0.000 0.193 155 N C 1.475 177.036 175.510 0.084 0.000 1.037 155 N CA 1.130 54.256 53.050 0.126 0.000 0.851 155 N CB 0.060 38.632 38.487 0.141 0.000 1.027 155 N HN 0.270 nan 8.380 nan 0.000 0.422 156 E N 0.327 120.563 120.200 0.060 0.000 2.118 156 E HA -0.158 4.192 4.350 0.000 0.000 0.195 156 E C 1.979 178.601 176.600 0.035 0.000 0.992 156 E CA 1.112 57.537 56.400 0.043 0.000 0.804 156 E CB -0.187 29.531 29.700 0.031 0.000 0.741 156 E HN 0.476 nan 8.360 nan 0.000 0.458 157 A N 1.548 124.390 122.820 0.037 0.000 1.877 157 A HA -0.169 4.151 4.320 0.000 0.000 0.216 157 A C 2.258 179.861 177.584 0.032 0.000 1.186 157 A CA 1.079 53.134 52.037 0.030 0.000 0.620 157 A CB -0.703 18.315 19.000 0.030 0.000 0.822 157 A HN 0.120 nan 8.150 nan 0.000 0.443 158 L N -0.780 120.471 121.223 0.046 0.000 1.989 158 L HA -0.241 4.099 4.340 0.000 0.000 0.211 158 L C 3.135 180.017 176.870 0.021 0.000 1.071 158 L CA 1.284 56.150 54.840 0.044 0.000 0.749 158 L CB -0.603 41.502 42.059 0.077 0.000 0.890 158 L HN 0.450 nan 8.230 nan 0.000 0.431 159 A N -0.257 122.576 122.820 0.021 0.000 1.940 159 A HA -0.172 4.148 4.320 0.000 0.000 0.219 159 A C 2.457 180.042 177.584 0.002 0.000 1.176 159 A CA 1.820 53.860 52.037 0.005 0.000 0.631 159 A CB -0.633 18.377 19.000 0.017 0.000 0.814 159 A HN 0.446 nan 8.150 nan 0.000 0.446 160 A N -0.572 122.253 122.820 0.008 0.000 1.930 160 A HA -0.073 4.247 4.320 0.000 0.000 0.215 160 A C 1.987 179.571 177.584 -0.000 0.000 1.176 160 A CA 1.534 53.572 52.037 0.003 0.000 0.632 160 A CB -0.446 18.558 19.000 0.006 0.000 0.819 160 A HN 0.651 nan 8.150 nan 0.000 0.445 161 E N -0.406 119.797 120.200 0.004 0.000 2.077 161 E HA -0.165 4.185 4.350 0.000 0.000 0.193 161 E C 1.882 178.480 176.600 -0.004 0.000 0.989 161 E CA 1.712 58.114 56.400 0.002 0.000 0.800 161 E CB -0.140 29.565 29.700 0.009 0.000 0.746 161 E HN 0.546 nan 8.360 nan 0.000 0.452 162 T N 0.306 114.856 114.554 -0.007 0.000 2.674 162 T HA -0.132 4.218 4.350 0.000 0.000 0.265 162 T C 1.933 176.619 174.700 -0.023 0.000 1.039 162 T CA 1.389 63.479 62.100 -0.017 0.000 1.150 162 T CB -0.284 68.569 68.868 -0.025 0.000 0.864 162 T HN 0.027 nan 8.240 nan 0.000 0.427 163 V N 1.616 121.516 119.914 -0.023 0.000 2.343 163 V HA -0.106 4.014 4.120 0.000 0.000 0.247 163 V C 2.437 178.516 176.094 -0.024 0.000 1.051 163 V CA 1.495 63.778 62.300 -0.028 0.000 1.036 163 V CB -0.650 31.156 31.823 -0.028 0.000 0.654 163 V HN 0.452 nan 8.190 nan 0.000 0.451 164 L N -0.153 121.060 121.223 -0.017 0.000 2.376 164 L HA -0.014 4.326 4.340 0.000 0.000 0.219 164 L C 2.382 179.245 176.870 -0.013 0.000 1.133 164 L CA 1.074 55.906 54.840 -0.013 0.000 0.816 164 L CB -0.568 41.486 42.059 -0.008 0.000 0.933 164 L HN 0.354 nan 8.230 nan 0.000 0.449 165 A N -1.076 121.736 122.820 -0.013 0.000 2.178 165 A HA 0.036 4.356 4.320 0.000 0.000 0.211 165 A C 1.049 178.622 177.584 -0.017 0.000 1.157 165 A CA -0.106 51.924 52.037 -0.012 0.000 0.780 165 A CB -0.104 18.891 19.000 -0.009 0.000 0.828 165 A HN 0.330 nan 8.150 nan 0.000 0.476 166 Q N -0.180 119.605 119.800 -0.025 0.000 2.395 166 Q HA 0.329 4.669 4.340 0.000 0.000 0.271 166 Q C -0.301 175.682 176.000 -0.028 0.000 1.026 166 Q CA 0.494 56.278 55.803 -0.032 0.000 0.900 166 Q CB 0.517 29.228 28.738 -0.044 0.000 1.266 166 Q HN 0.303 nan 8.270 nan 0.000 0.430 167 K N 0.188 120.571 120.400 -0.029 0.000 2.469 167 K HA 0.375 4.695 4.320 0.000 0.000 0.254 167 K C -1.475 175.111 176.600 -0.024 0.000 0.939 167 K CA -0.459 55.815 56.287 -0.021 0.000 0.812 167 K CB 1.891 34.384 32.500 -0.012 0.000 1.301 167 K HN 0.504 nan 8.250 nan 0.000 0.433 168 T N 1.500 116.043 114.554 -0.017 0.000 2.837 168 T HA 0.348 4.699 4.350 0.000 0.000 0.285 168 T C -0.368 174.335 174.700 0.004 0.000 0.984 168 T CA -0.811 61.282 62.100 -0.013 0.000 1.049 168 T CB 1.240 70.103 68.868 -0.010 0.000 0.947 168 T HN 0.268 nan 8.240 nan 0.000 0.472 169 V N 2.973 122.896 119.914 0.014 0.000 2.614 169 V HA 0.169 4.289 4.120 0.000 0.000 0.291 169 V C 0.727 176.845 176.094 0.040 0.000 1.049 169 V CA -0.321 61.997 62.300 0.030 0.000 1.038 169 V CB 0.920 32.770 31.823 0.045 0.000 0.980 169 V HN 0.828 nan 8.190 nan 0.000 0.481 170 E N 6.229 126.450 120.200 0.036 0.000 2.174 170 E HA 0.332 4.683 4.350 0.000 0.000 0.282 170 E C -2.310 174.318 176.600 0.048 0.000 0.992 170 E CA -1.762 54.662 56.400 0.040 0.000 0.803 170 E CB 1.663 31.381 29.700 0.029 0.000 1.090 170 E HN 0.496 nan 8.360 nan 0.000 0.396 171 P HA -0.024 nan 4.420 nan 0.000 0.271 171 P C 0.008 177.335 177.300 0.046 0.000 1.218 171 P CA -0.288 62.846 63.100 0.057 0.000 0.780 171 P CB 0.532 32.270 31.700 0.063 0.000 0.901 172 V N 0.146 120.086 119.914 0.044 0.000 2.788 172 V HA 0.073 4.193 4.120 0.000 0.000 0.307 172 V C 0.827 176.947 176.094 0.043 0.000 1.069 172 V CA -0.471 61.854 62.300 0.041 0.000 1.173 172 V CB -0.360 31.489 31.823 0.042 0.000 0.925 172 V HN 0.713 nan 8.190 nan 0.000 0.492 173 S N 4.364 120.088 115.700 0.040 0.000 2.562 173 S HA 0.274 4.744 4.470 0.000 0.000 0.281 173 S C -1.188 173.444 174.600 0.052 0.000 1.333 173 S CA -0.502 57.723 58.200 0.041 0.000 1.052 173 S CB 0.758 63.979 63.200 0.035 0.000 0.884 173 S HN 0.825 nan 8.310 nan 0.000 0.506 174 P HA -0.032 nan 4.420 nan 0.000 0.228 174 P C 1.249 178.602 177.300 0.089 0.000 1.151 174 P CA 0.709 63.855 63.100 0.077 0.000 0.770 174 P CB 0.054 31.793 31.700 0.064 0.000 0.786 175 M N -1.429 118.210 119.600 0.066 0.000 2.446 175 M HA -0.040 4.440 4.480 0.000 0.000 0.263 175 M C 1.471 177.805 176.300 0.057 0.000 1.066 175 M CA 1.208 56.544 55.300 0.059 0.000 1.087 175 M CB -1.203 31.419 32.600 0.036 0.000 1.406 175 M HN 0.081 nan 8.290 nan 0.000 0.459 176 L N -1.039 120.219 121.223 0.058 0.000 2.592 176 L HA 0.249 4.589 4.340 0.000 0.000 0.227 176 L C 0.819 177.723 176.870 0.057 0.000 1.127 176 L CA -0.456 54.412 54.840 0.048 0.000 0.884 176 L CB -0.459 41.624 42.059 0.039 0.000 1.065 176 L HN 0.074 nan 8.230 nan 0.000 0.457 177 A N -0.405 122.470 122.820 0.093 0.000 2.386 177 A HA 0.741 5.061 4.320 0.000 0.000 0.308 177 A C -2.521 175.115 177.584 0.087 0.000 1.128 177 A CA -1.605 50.499 52.037 0.112 0.000 0.789 177 A CB 0.668 19.827 19.000 0.266 0.000 1.325 177 A HN -0.140 nan 8.150 nan 0.000 0.437 178 P HA -0.019 nan 4.420 nan 0.000 0.265 178 P C 0.013 177.367 177.300 0.090 0.000 1.187 178 P CA 0.408 63.463 63.100 -0.074 0.000 0.766 178 P CB 0.180 31.678 31.700 -0.336 0.000 0.820 179 Y N 4.760 125.064 120.300 0.008 0.000 2.133 179 Y HA -0.004 4.546 4.550 0.000 0.000 0.287 179 Y C 0.396 176.312 175.900 0.027 0.000 1.134 179 Y CA 1.597 59.714 58.100 0.028 0.000 1.133 179 Y CB 0.211 38.677 38.460 0.010 0.000 0.987 179 Y HN 0.202 nan 8.280 nan 0.000 0.502 180 K N -0.403 119.856 120.400 -0.235 0.000 2.477 180 K HA 0.612 4.932 4.320 0.000 0.000 0.255 180 K C -1.902 174.654 176.600 -0.073 0.000 0.952 180 K CA -0.976 55.143 56.287 -0.281 0.000 0.826 180 K CB 3.098 35.349 32.500 -0.415 0.000 1.331 180 K HN -0.203 nan 8.250 nan 0.000 0.437 181 V N 2.100 122.020 119.914 0.010 0.000 2.577 181 V HA 0.242 4.363 4.120 0.000 0.000 0.303 181 V C -0.671 175.468 176.094 0.075 0.000 1.042 181 V CA -0.988 61.349 62.300 0.062 0.000 0.872 181 V CB 1.851 33.755 31.823 0.135 0.000 0.998 181 V HN 0.479 nan 8.190 nan 0.000 0.423 182 V N 6.552 126.487 119.914 0.036 0.000 2.352 182 V HA 0.266 4.386 4.120 0.000 0.000 0.253 182 V C 0.371 176.465 176.094 0.001 0.000 1.083 182 V CA 0.031 62.345 62.300 0.023 0.000 0.993 182 V CB 0.367 32.201 31.823 0.019 0.000 1.111 182 V HN 0.641 nan 8.190 nan 0.000 0.490 183 I N 5.807 126.356 120.570 -0.035 0.000 2.311 183 I HA 0.187 4.357 4.170 0.000 0.000 0.297 183 I C 0.515 176.562 176.117 -0.117 0.000 1.131 183 I CA 0.020 61.245 61.300 -0.124 0.000 1.289 183 I CB 0.357 38.167 38.000 -0.317 0.000 1.446 183 I HN 0.683 nan 8.210 nan 0.000 0.524 184 D N 4.326 124.694 120.400 -0.053 0.000 2.503 184 D HA 0.103 4.743 4.640 0.000 0.000 0.218 184 D C 1.483 177.781 176.300 -0.004 0.000 1.183 184 D CA -0.128 53.856 54.000 -0.028 0.000 0.827 184 D CB 0.388 41.185 40.800 -0.004 0.000 1.034 184 D HN 0.389 nan 8.370 nan 0.000 0.510 185 A N 0.756 123.588 122.820 0.020 0.000 1.948 185 A HA -0.072 4.248 4.320 0.000 0.000 0.220 185 A C 1.892 179.505 177.584 0.049 0.000 1.177 185 A CA 1.129 53.202 52.037 0.060 0.000 0.636 185 A CB -0.526 18.554 19.000 0.134 0.000 0.815 185 A HN 0.365 nan 8.150 nan 0.000 0.449 186 L N -0.920 120.326 121.223 0.038 0.000 2.857 186 L HA 0.314 4.654 4.340 0.000 0.000 0.249 186 L C 0.942 177.812 176.870 -0.000 0.000 1.172 186 L CA -0.253 54.601 54.840 0.024 0.000 0.980 186 L CB -0.009 42.072 42.059 0.036 0.000 1.299 186 L HN 0.308 nan 8.230 nan 0.000 0.535 187 A N 0.756 123.572 122.820 -0.005 0.000 2.561 187 A HA 0.123 4.443 4.320 0.000 0.000 0.251 187 A C 0.335 177.914 177.584 -0.008 0.000 1.062 187 A CA 1.036 53.070 52.037 -0.006 0.000 0.761 187 A CB 0.150 19.150 19.000 -0.000 0.000 0.986 187 A HN 0.487 nan 8.150 nan 0.000 0.510 188 D N 0.864 121.255 120.400 -0.015 0.000 2.293 188 D HA 0.010 4.650 4.640 0.000 0.000 0.087 188 D C 1.167 177.417 176.300 -0.083 0.000 1.480 188 D CA 0.080 54.059 54.000 -0.036 0.000 1.256 188 D CB -0.455 40.328 40.800 -0.028 0.000 2.592 188 D HN 0.241 nan 8.370 nan 0.000 0.209 189 K N -0.793 119.535 120.400 -0.120 0.000 2.211 189 K HA 0.148 4.468 4.320 0.000 0.000 0.203 189 K C -0.181 176.101 176.600 -0.531 0.000 1.050 189 K CA 1.058 57.153 56.287 -0.320 0.000 0.945 189 K CB -0.132 32.151 32.500 -0.362 0.000 0.732 189 K HN 0.269 nan 8.250 nan 0.000 0.451 190 Y N 0.051 120.284 120.300 -0.111 0.000 2.605 190 Y HA 0.279 4.829 4.550 0.000 0.000 0.343 190 Y C 0.345 176.210 175.900 -0.058 0.000 1.036 190 Y CA -1.506 56.537 58.100 -0.095 0.000 1.065 190 Y CB 1.136 39.460 38.460 -0.226 0.000 1.288 190 Y HN -0.247 nan 8.280 nan 0.000 0.481 191 E N 2.068 122.373 120.200 0.175 0.000 2.408 191 E HA 0.139 4.489 4.350 0.000 0.000 0.259 191 E C -2.330 174.331 176.600 0.102 0.000 1.110 191 E CA -1.440 55.025 56.400 0.108 0.000 0.929 191 E CB 0.088 29.849 29.700 0.103 0.000 0.971 191 E HN 0.295 nan 8.360 nan 0.000 0.438 192 P HA -0.054 nan 4.420 nan 0.000 0.270 192 P C -0.408 176.920 177.300 0.046 0.000 1.221 192 P CA 0.176 63.290 63.100 0.024 0.000 0.788 192 P CB 0.461 32.168 31.700 0.012 0.000 0.904 193 S N 1.187 116.890 115.700 0.004 0.000 2.422 193 S HA 0.210 4.680 4.470 0.000 0.000 0.298 193 S C 0.101 174.720 174.600 0.031 0.000 1.118 193 S CA -0.512 57.697 58.200 0.015 0.000 1.083 193 S CB -0.884 62.288 63.200 -0.046 0.000 0.971 193 S HN 0.252 nan 8.310 nan 0.000 0.478 194 N N 4.751 123.483 118.700 0.054 0.000 2.663 194 N HA 0.166 4.906 4.740 0.000 0.000 0.250 194 N C -1.107 174.457 175.510 0.091 0.000 1.129 194 N CA -0.404 52.678 53.050 0.053 0.000 0.995 194 N CB -0.385 38.119 38.487 0.029 0.000 1.324 194 N HN 0.527 nan 8.380 nan 0.000 0.512 195 F N 2.656 122.565 119.950 -0.069 0.000 2.438 195 F HA 0.216 4.743 4.527 0.000 0.000 0.356 195 F C 0.848 176.612 175.800 -0.061 0.000 1.099 195 F CA -1.033 56.920 58.000 -0.078 0.000 1.185 195 F CB 0.502 39.441 39.000 -0.102 0.000 1.115 195 F HN 0.303 nan 8.300 nan 0.000 0.526 196 T N 3.623 117.890 114.554 -0.479 0.000 4.104 196 T HA 0.043 4.394 4.350 0.000 0.000 0.285 196 T C 1.464 175.748 174.700 -0.693 0.000 1.346 196 T CA -0.188 61.638 62.100 -0.457 0.000 1.158 196 T CB -0.736 68.023 68.868 -0.182 0.000 1.290 196 T HN 0.795 nan 8.240 nan 0.000 0.975 197 H N 3.144 121.699 119.070 -0.858 0.000 2.253 197 H HA -0.122 4.434 4.556 0.000 0.000 0.296 197 H C 2.286 177.445 175.328 -0.282 0.000 1.067 197 H CA 2.161 57.806 56.048 -0.671 0.000 1.245 197 H CB -0.029 29.602 29.762 -0.218 0.000 1.364 197 H HN 0.552 nan 8.280 nan 0.000 0.494 198 R N 0.593 121.092 120.500 -0.002 0.000 2.105 198 R HA -0.132 4.208 4.340 0.000 0.000 0.239 198 R C 2.760 179.047 176.300 -0.022 0.000 1.135 198 R CA 1.634 57.763 56.100 0.047 0.000 0.967 198 R CB -0.183 30.220 30.300 0.172 0.000 0.861 198 R HN 0.309 nan 8.270 nan 0.000 0.442 199 R N -0.743 119.711 120.500 -0.076 0.000 2.073 199 R HA -0.147 4.193 4.340 0.000 0.000 0.229 199 R C 1.679 177.926 176.300 -0.088 0.000 1.120 199 R CA 1.811 57.871 56.100 -0.065 0.000 0.967 199 R CB -0.306 29.943 30.300 -0.085 0.000 0.862 199 R HN 0.362 nan 8.270 nan 0.000 0.436 200 H N 0.507 119.435 119.070 -0.236 0.000 2.290 200 H HA -0.154 4.403 4.556 0.001 0.000 0.298 200 H C 1.830 177.088 175.328 -0.116 0.000 1.087 200 H CA 2.001 57.949 56.048 -0.167 0.000 1.291 200 H CB -0.186 29.448 29.762 -0.213 0.000 1.369 200 H HN 0.109 nan 8.280 nan 0.000 0.492 201 L N 0.097 121.301 121.223 -0.030 0.000 1.989 201 L HA -0.183 4.157 4.340 0.000 0.000 0.211 201 L C 2.131 178.995 176.870 -0.010 0.000 1.071 201 L CA 2.097 56.914 54.840 -0.038 0.000 0.749 201 L CB -1.095 40.919 42.059 -0.075 0.000 0.890 201 L HN 0.263 nan 8.230 nan 0.000 0.431 202 T N -1.373 113.177 114.554 -0.008 0.000 2.720 202 T HA -0.207 4.143 4.350 0.000 0.000 0.268 202 T C 2.098 176.795 174.700 -0.005 0.000 1.037 202 T CA 1.623 63.725 62.100 0.003 0.000 1.144 202 T CB -0.462 68.412 68.868 0.010 0.000 0.864 202 T HN 0.517 nan 8.240 nan 0.000 0.444 203 S N 0.764 116.449 115.700 -0.024 0.000 2.368 203 S HA -0.018 4.452 4.470 0.000 0.000 0.225 203 S C 2.045 176.638 174.600 -0.012 0.000 1.030 203 S CA 0.863 59.043 58.200 -0.033 0.000 0.999 203 S CB -0.486 62.666 63.200 -0.081 0.000 0.844 203 S HN 0.453 nan 8.310 nan 0.000 0.459 204 L N 0.497 121.720 121.223 -0.001 0.000 2.046 204 L HA -0.058 4.282 4.340 0.000 0.000 0.208 204 L C 2.802 179.691 176.870 0.031 0.000 1.077 204 L CA 1.463 56.316 54.840 0.021 0.000 0.747 204 L CB -0.465 41.611 42.059 0.028 0.000 0.896 204 L HN 0.369 nan 8.230 nan 0.000 0.432 205 M N -0.815 118.801 119.600 0.027 0.000 2.175 205 M HA -0.192 4.288 4.480 0.000 0.000 0.264 205 M C 2.209 178.533 176.300 0.040 0.000 1.063 205 M CA 1.321 56.646 55.300 0.041 0.000 1.119 205 M CB -0.236 32.386 32.600 0.036 0.000 1.377 205 M HN 0.099 nan 8.290 nan 0.000 0.415 206 E N 1.077 121.291 120.200 0.024 0.000 2.049 206 E HA -0.205 4.146 4.350 0.000 0.000 0.198 206 E C 1.781 178.394 176.600 0.022 0.000 1.007 206 E CA 1.793 58.204 56.400 0.019 0.000 0.809 206 E CB -0.048 29.657 29.700 0.007 0.000 0.749 206 E HN 0.367 nan 8.360 nan 0.000 0.450 207 R N -0.107 120.407 120.500 0.024 0.000 2.241 207 R HA -0.016 4.324 4.340 0.000 0.000 0.224 207 R C 1.909 178.230 176.300 0.036 0.000 1.101 207 R CA 1.367 57.482 56.100 0.025 0.000 0.995 207 R CB -0.422 29.893 30.300 0.026 0.000 0.870 207 R HN 0.458 nan 8.270 nan 0.000 0.463 208 I N -1.415 119.186 120.570 0.052 0.000 4.147 208 I HA 0.170 4.340 4.170 0.000 0.000 0.329 208 I C -0.119 176.033 176.117 0.058 0.000 1.424 208 I CA -0.775 60.564 61.300 0.065 0.000 1.127 208 I CB 0.273 38.344 38.000 0.119 0.000 1.128 208 I HN -0.145 nan 8.210 nan 0.000 0.417 209 K N 2.076 122.503 120.400 0.044 0.000 2.416 209 K HA 0.034 4.355 4.320 0.000 0.000 0.283 209 K C -0.505 176.108 176.600 0.021 0.000 1.037 209 K CA 0.252 56.562 56.287 0.038 0.000 0.995 209 K CB 0.424 32.942 32.500 0.029 0.000 0.938 209 K HN 0.246 nan 8.250 nan 0.000 0.475 210 D N 0.736 121.145 120.400 0.015 0.000 3.091 210 D HA -0.146 4.494 4.640 0.000 0.000 0.216 210 D C -0.793 175.499 176.300 -0.014 0.000 1.129 210 D CA 1.166 55.164 54.000 -0.003 0.000 0.913 210 D CB -0.861 39.937 40.800 -0.004 0.000 1.101 210 D HN 0.846 nan 8.370 nan 0.000 0.426 211 D N 0.682 121.074 120.400 -0.012 0.000 2.295 211 D HA 0.114 4.754 4.640 0.000 0.000 0.248 211 D C 1.126 177.392 176.300 -0.057 0.000 1.154 211 D CA -0.138 53.841 54.000 -0.035 0.000 0.857 211 D CB 0.857 41.642 40.800 -0.026 0.000 1.117 211 D HN 0.048 nan 8.370 nan 0.000 0.468 212 K N 2.723 123.077 120.400 -0.078 0.000 2.217 212 K HA -0.102 4.218 4.320 0.000 0.000 0.202 212 K C 1.667 178.204 176.600 -0.104 0.000 1.051 212 K CA 0.354 56.587 56.287 -0.091 0.000 0.952 212 K CB 0.183 32.616 32.500 -0.111 0.000 0.736 212 K HN 0.313 nan 8.250 nan 0.000 0.453 213 L N 0.909 122.058 121.223 -0.124 0.000 2.044 213 L HA -0.029 4.311 4.340 0.000 0.000 0.205 213 L C 2.138 178.957 176.870 -0.086 0.000 1.075 213 L CA 1.726 56.492 54.840 -0.124 0.000 0.747 213 L CB -0.770 41.153 42.059 -0.226 0.000 0.903 213 L HN 0.082 nan 8.230 nan 0.000 0.435 214 A N -0.996 121.716 122.820 -0.179 0.000 1.908 214 A HA -0.264 4.056 4.320 0.000 0.000 0.218 214 A C 2.156 179.526 177.584 -0.357 0.000 1.181 214 A CA 1.869 53.650 52.037 -0.427 0.000 0.627 214 A CB -0.628 18.227 19.000 -0.242 0.000 0.818 214 A HN 0.677 nan 8.150 nan 0.000 0.445 215 Q N -0.717 119.009 119.800 -0.123 0.000 2.124 215 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 215 Q C 2.384 178.353 176.000 -0.052 0.000 0.977 215 Q CA 1.357 57.133 55.803 -0.044 0.000 0.850 215 Q CB -0.370 28.351 28.738 -0.029 0.000 0.901 215 Q HN 0.705 nan 8.270 nan 0.000 0.429 216 A N 0.095 122.861 122.820 -0.090 0.000 1.897 216 A HA -0.093 4.227 4.320 0.000 0.000 0.215 216 A C 1.611 179.052 177.584 -0.239 0.000 1.181 216 A CA 0.949 52.874 52.037 -0.186 0.000 0.620 216 A CB -0.448 18.384 19.000 -0.280 0.000 0.821 216 A HN 0.295 nan 8.150 nan 0.000 0.443 217 F N -0.449 119.455 119.950 -0.075 0.000 2.569 217 F HA 0.085 4.612 4.527 -0.000 0.000 0.295 217 F C 0.854 176.760 175.800 0.177 0.000 1.115 217 F CA 0.393 58.421 58.000 0.046 0.000 1.450 217 F CB -0.123 38.916 39.000 0.064 0.000 1.107 217 F HN 0.281 nan 8.300 nan 0.000 0.563 218 H N 0.913 120.122 119.070 0.232 0.000 2.855 218 H HA 0.100 4.656 4.556 0.000 0.000 0.238 218 H C 0.121 175.511 175.328 0.104 0.000 1.847 218 H CA -0.426 55.722 56.048 0.166 0.000 1.368 218 H CB -0.523 29.323 29.762 0.139 0.000 1.758 218 H HN 0.207 nan 8.280 nan 0.000 0.546 219 N N 0.991 119.814 118.700 0.206 0.000 2.275 219 N HA 0.076 4.816 4.740 0.000 0.000 0.236 219 N C -0.549 175.017 175.510 0.093 0.000 1.154 219 N CA -0.410 52.704 53.050 0.107 0.000 0.866 219 N CB 0.553 39.068 38.487 0.048 0.000 1.093 219 N HN 0.266 nan 8.380 nan 0.000 0.515 220 K N -0.059 120.405 120.400 0.107 0.000 2.378 220 K HA 0.382 4.703 4.320 0.000 0.000 0.252 220 K C -2.069 174.575 176.600 0.073 0.000 0.931 220 K CA -2.170 54.164 56.287 0.080 0.000 0.794 220 K CB 2.561 35.108 32.500 0.079 0.000 1.181 220 K HN -0.265 nan 8.250 nan 0.000 0.425 221 P HA -0.209 nan 4.420 nan 0.000 0.216 221 P C -0.262 177.069 177.300 0.051 0.000 1.154 221 P CA 1.391 64.522 63.100 0.052 0.000 0.865 221 P CB 0.270 31.995 31.700 0.041 0.000 0.789 222 E N -1.690 118.539 120.200 0.049 0.000 2.437 222 E HA 0.151 4.501 4.350 0.000 0.000 0.195 222 E C 1.378 178.008 176.600 0.051 0.000 1.029 222 E CA -0.289 56.140 56.400 0.048 0.000 0.948 222 E CB -0.503 29.221 29.700 0.041 0.000 1.082 222 E HN 0.248 nan 8.360 nan 0.000 0.456 223 I N 0.612 121.213 120.570 0.052 0.000 2.493 223 I HA -0.223 3.947 4.170 0.000 0.000 0.254 223 I C 1.545 177.664 176.117 0.004 0.000 1.160 223 I CA 0.959 62.287 61.300 0.047 0.000 1.445 223 I CB 0.286 38.332 38.000 0.078 0.000 1.086 223 I HN 0.260 nan 8.210 nan 0.000 0.433 224 L N -0.233 120.977 121.223 -0.022 0.000 2.217 224 L HA -0.198 4.142 4.340 0.000 0.000 0.211 224 L C 2.622 179.487 176.870 -0.009 0.000 1.107 224 L CA 0.619 55.416 54.840 -0.072 0.000 0.783 224 L CB -0.749 41.263 42.059 -0.078 0.000 0.919 224 L HN 0.391 nan 8.230 nan 0.000 0.442 225 C N 0.297 119.631 119.300 0.057 0.000 2.403 225 C HA -0.171 4.290 4.460 0.000 0.000 0.279 225 C C 2.999 178.081 174.990 0.153 0.000 1.269 225 C CA 0.685 59.798 59.018 0.159 0.000 1.774 225 C CB -1.314 26.532 27.740 0.177 0.000 1.993 225 C HN 0.607 nan 8.230 nan 0.000 0.496 226 A N 0.488 123.359 122.820 0.084 0.000 2.216 226 A HA -0.072 4.248 4.320 0.000 0.000 0.214 226 A C 2.054 179.648 177.584 0.018 0.000 1.160 226 A CA 1.823 53.907 52.037 0.077 0.000 0.725 226 A CB -0.804 18.239 19.000 0.071 0.000 0.784 226 A HN 0.594 nan 8.150 nan 0.000 0.472 227 T N -0.970 113.561 114.554 -0.039 0.000 2.699 227 T HA -0.212 4.138 4.350 0.000 0.000 0.268 227 T C 1.727 176.357 174.700 -0.117 0.000 1.036 227 T CA 1.935 63.982 62.100 -0.090 0.000 1.147 227 T CB -0.406 68.393 68.868 -0.115 0.000 0.862 227 T HN 0.663 nan 8.240 nan 0.000 0.446 228 C N -0.589 118.589 119.300 -0.203 0.000 2.378 228 C HA 0.170 4.630 4.460 0.000 0.000 0.389 228 C C 1.187 175.850 174.990 -0.544 0.000 1.394 228 C CA -0.652 58.130 59.018 -0.393 0.000 2.275 228 C CB -0.508 26.958 27.740 -0.456 0.000 2.567 228 C HN 0.531 nan 8.230 nan 0.000 0.556 229 H N 2.928 121.906 119.070 -0.153 0.000 3.220 229 H HA 0.118 4.674 4.556 0.000 0.000 0.225 229 H C 0.460 175.759 175.328 -0.048 0.000 1.869 229 H CA 0.386 56.362 56.048 -0.120 0.000 1.428 229 H CB -0.996 28.754 29.762 -0.021 0.000 1.792 229 H HN 0.744 nan 8.280 nan 0.000 0.595 230 H N -1.024 118.078 119.070 0.054 0.000 2.505 230 H HA 0.349 4.905 4.556 -0.000 0.000 0.358 230 H C 0.290 175.641 175.328 0.040 0.000 1.304 230 H CA -0.996 55.072 56.048 0.033 0.000 1.393 230 H CB 1.213 30.973 29.762 -0.004 0.000 1.591 230 H HN 0.250 nan 8.280 nan 0.000 0.595 231 R N -0.486 120.134 120.500 0.199 0.000 3.641 231 R HA -0.175 4.165 4.340 0.000 0.000 0.286 231 R C -0.842 175.510 176.300 0.086 0.000 1.153 231 R CA 0.822 56.975 56.100 0.089 0.000 0.775 231 R CB -1.958 28.360 30.300 0.030 0.000 1.215 231 R HN 0.869 nan 8.270 nan 0.000 0.474 232 S N -1.445 114.309 115.700 0.090 0.000 2.588 232 S HA 0.731 5.201 4.470 0.000 0.000 0.275 232 S C -2.784 171.847 174.600 0.052 0.000 1.130 232 S CA -1.668 56.569 58.200 0.063 0.000 0.855 232 S CB 2.570 65.809 63.200 0.065 0.000 1.116 232 S HN -0.089 nan 8.310 nan 0.000 0.472 233 P HA 0.248 nan 4.420 nan 0.000 0.268 233 P C -0.587 176.732 177.300 0.032 0.000 1.204 233 P CA -0.326 62.793 63.100 0.032 0.000 0.768 233 P CB 0.184 31.897 31.700 0.022 0.000 0.842 234 L N 1.916 123.161 121.223 0.036 0.000 2.525 234 L HA 0.231 4.571 4.340 0.000 0.000 0.278 234 L C 0.874 177.756 176.870 0.019 0.000 1.218 234 L CA 0.859 55.720 54.840 0.035 0.000 0.878 234 L CB 0.091 42.175 42.059 0.043 0.000 1.127 234 L HN 0.505 nan 8.230 nan 0.000 0.492 235 S N 2.112 117.817 115.700 0.007 0.000 2.578 235 S HA 0.370 4.840 4.470 0.000 0.000 0.272 235 S C 0.097 174.682 174.600 -0.025 0.000 1.145 235 S CA -0.792 57.403 58.200 -0.009 0.000 0.835 235 S CB 1.120 64.308 63.200 -0.019 0.000 1.104 235 S HN 0.544 nan 8.310 nan 0.000 0.458 236 L N 1.974 123.184 121.223 -0.022 0.000 2.558 236 L HA 0.211 4.551 4.340 0.000 0.000 0.225 236 L C 0.744 177.577 176.870 -0.061 0.000 1.128 236 L CA 0.881 55.705 54.840 -0.027 0.000 0.868 236 L CB -0.079 41.976 42.059 -0.007 0.000 1.006 236 L HN 0.881 nan 8.230 nan 0.000 0.454 237 T N -2.270 112.242 114.554 -0.070 0.000 3.410 237 T HA 0.375 4.726 4.350 0.000 0.000 0.328 237 T C -2.408 172.230 174.700 -0.103 0.000 1.567 237 T CA -1.470 60.577 62.100 -0.088 0.000 1.626 237 T CB 0.568 69.405 68.868 -0.051 0.000 0.939 237 T HN -0.159 nan 8.240 nan 0.000 0.656 238 P HA 0.345 nan 4.420 nan 0.000 0.272 238 P C -2.126 175.126 177.300 -0.079 0.000 1.223 238 P CA -1.000 62.011 63.100 -0.148 0.000 0.784 238 P CB -0.076 31.441 31.700 -0.306 0.000 0.923 239 P HA 0.110 nan 4.420 nan 0.000 0.270 239 P C -0.243 177.083 177.300 0.044 0.000 1.227 239 P CA 0.017 63.125 63.100 0.013 0.000 0.788 239 P CB 0.607 32.322 31.700 0.024 0.000 0.926 240 K N -0.022 120.405 120.400 0.044 0.000 2.202 240 K HA 0.147 4.467 4.320 0.000 0.000 0.264 240 K C 1.375 178.012 176.600 0.061 0.000 1.010 240 K CA -0.599 55.727 56.287 0.065 0.000 0.940 240 K CB 0.265 32.797 32.500 0.055 0.000 0.983 240 K HN 0.395 nan 8.250 nan 0.000 0.475 241 C N 1.298 120.622 119.300 0.040 0.000 2.403 241 C HA -0.122 4.338 4.460 0.000 0.000 0.277 241 C C 2.477 177.492 174.990 0.041 0.000 1.248 241 C CA 1.171 60.182 59.018 -0.012 0.000 1.762 241 C CB -1.313 26.263 27.740 -0.273 0.000 2.014 241 C HN 1.104 nan 8.230 nan 0.000 0.486 242 G N -0.244 108.564 108.800 0.013 0.000 2.443 242 G HA2 -0.178 3.782 3.960 0.000 0.000 0.219 242 G HA3 -0.178 3.782 3.960 0.000 0.000 0.219 242 G C 1.803 176.717 174.900 0.024 0.000 1.131 242 G CA 1.061 46.175 45.100 0.023 0.000 0.775 242 G HN 0.528 nan 8.290 nan 0.000 0.547 243 S N -0.988 114.726 115.700 0.024 0.000 2.387 243 S HA -0.154 4.316 4.470 0.000 0.000 0.230 243 S C 2.175 176.765 174.600 -0.016 0.000 1.035 243 S CA 1.419 59.624 58.200 0.008 0.000 1.014 243 S CB -0.251 62.957 63.200 0.014 0.000 0.836 243 S HN 0.540 nan 8.310 nan 0.000 0.466 244 C N -0.752 118.533 119.300 -0.025 0.000 2.964 244 C HA 0.315 4.776 4.460 0.000 0.000 0.358 244 C C 0.581 175.408 174.990 -0.273 0.000 1.289 244 C CA -0.630 58.307 59.018 -0.135 0.000 1.856 244 C CB -0.470 27.178 27.740 -0.152 0.000 2.488 244 C HN 0.503 nan 8.230 nan 0.000 0.604 245 H N 1.833 120.866 119.070 -0.062 0.000 2.504 245 H HA 0.291 4.848 4.556 0.001 0.000 0.322 245 H C -0.014 175.270 175.328 -0.074 0.000 1.055 245 H CA 0.297 56.296 56.048 -0.082 0.000 1.231 245 H CB 1.253 30.930 29.762 -0.140 0.000 1.417 245 H HN 0.338 nan 8.280 nan 0.000 0.472 246 T N -0.353 114.212 114.554 0.018 0.000 2.909 246 T HA 0.080 4.430 4.350 0.000 0.000 0.289 246 T C 1.481 176.186 174.700 0.009 0.000 1.005 246 T CA -1.005 61.097 62.100 0.004 0.000 1.084 246 T CB 2.170 71.031 68.868 -0.012 0.000 0.975 246 T HN 0.576 nan 8.240 nan 0.000 0.509 247 K N 1.091 121.494 120.400 0.005 0.000 2.074 247 K HA -0.152 4.168 4.320 0.000 0.000 0.209 247 K C 0.192 176.791 176.600 -0.002 0.000 1.048 247 K CA 1.444 57.733 56.287 0.002 0.000 0.926 247 K CB -0.043 32.460 32.500 0.005 0.000 0.713 247 K HN 0.749 nan 8.250 nan 0.000 0.444 248 E N 0.699 120.898 120.200 -0.001 0.000 2.222 248 E HA 0.226 4.576 4.350 0.000 0.000 0.272 248 E C -0.455 176.143 176.600 -0.002 0.000 0.982 248 E CA -0.727 55.671 56.400 -0.002 0.000 0.842 248 E CB 1.017 30.715 29.700 -0.003 0.000 1.144 248 E HN 0.053 nan 8.360 nan 0.000 0.397 249 I N 2.131 122.701 120.570 -0.001 0.000 3.015 249 I HA -0.147 4.023 4.170 0.000 0.000 0.309 249 I C 0.353 176.466 176.117 -0.008 0.000 1.229 249 I CA 0.677 61.976 61.300 -0.002 0.000 1.430 249 I CB -0.525 37.474 38.000 -0.001 0.000 1.347 249 I HN 0.556 nan 8.210 nan 0.000 0.544 250 D N 7.307 127.699 120.400 -0.014 0.000 2.344 250 D HA 0.034 4.675 4.640 0.000 0.000 0.253 250 D C 1.256 177.544 176.300 -0.020 0.000 1.255 250 D CA -0.242 53.745 54.000 -0.022 0.000 0.894 250 D CB 0.791 41.568 40.800 -0.038 0.000 1.067 250 D HN 0.514 nan 8.370 nan 0.000 0.492 251 K N 2.680 123.070 120.400 -0.016 0.000 2.283 251 K HA -0.022 4.298 4.320 0.000 0.000 0.202 251 K C 1.536 178.125 176.600 -0.018 0.000 1.048 251 K CA 0.808 57.087 56.287 -0.015 0.000 0.948 251 K CB 0.107 32.600 32.500 -0.012 0.000 0.742 251 K HN 0.202 nan 8.250 nan 0.000 0.458 252 A N 1.718 124.525 122.820 -0.022 0.000 2.066 252 A HA -0.010 4.310 4.320 0.000 0.000 0.218 252 A C 0.619 178.185 177.584 -0.030 0.000 1.157 252 A CA 0.593 52.615 52.037 -0.025 0.000 0.670 252 A CB -0.109 18.875 19.000 -0.026 0.000 0.804 252 A HN 0.291 nan 8.150 nan 0.000 0.453 253 N N -0.194 118.485 118.700 -0.035 0.000 2.813 253 N HA 0.183 4.923 4.740 0.000 0.000 0.282 253 N C -2.402 173.087 175.510 -0.034 0.000 1.748 253 N CA -1.114 51.910 53.050 -0.043 0.000 0.860 253 N CB 1.183 39.631 38.487 -0.065 0.000 1.204 253 N HN 0.187 nan 8.380 nan 0.000 0.490 254 P HA -0.102 nan 4.420 nan 0.000 0.218 254 P C 1.409 178.699 177.300 -0.016 0.000 1.148 254 P CA 1.090 64.179 63.100 -0.018 0.000 0.822 254 P CB 0.309 32.000 31.700 -0.016 0.000 0.784 255 G N -0.562 108.225 108.800 -0.022 0.000 2.484 255 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 255 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 255 G C 1.030 175.925 174.900 -0.009 0.000 1.130 255 G CA -0.160 44.929 45.100 -0.018 0.000 0.784 255 G HN 0.232 nan 8.290 nan 0.000 0.543 256 R N 1.291 121.781 120.500 -0.016 0.000 2.347 256 R HA 0.260 4.600 4.340 0.000 0.000 0.304 256 R C -2.252 174.085 176.300 0.062 0.000 1.072 256 R CA -1.448 54.656 56.100 0.006 0.000 0.980 256 R CB 0.746 30.995 30.300 -0.085 0.000 0.986 256 R HN 0.096 nan 8.270 nan 0.000 0.448 257 P HA -0.005 nan 4.420 nan 0.000 0.272 257 P C -0.918 176.459 177.300 0.128 0.000 1.223 257 P CA -0.432 62.716 63.100 0.080 0.000 0.784 257 P CB 0.479 32.193 31.700 0.023 0.000 0.923 258 N N 1.884 120.608 118.700 0.041 0.000 2.347 258 N HA 0.009 4.750 4.740 0.000 0.000 0.253 258 N C 0.847 176.334 175.510 -0.039 0.000 1.274 258 N CA -0.463 52.605 53.050 0.030 0.000 0.941 258 N CB -0.343 38.145 38.487 0.001 0.000 1.200 258 N HN 0.166 nan 8.380 nan 0.000 0.514 259 L N 0.027 121.215 121.223 -0.058 0.000 2.012 259 L HA -0.061 4.279 4.340 0.000 0.000 0.210 259 L C 2.405 179.126 176.870 -0.248 0.000 1.073 259 L CA 1.727 56.445 54.840 -0.204 0.000 0.748 259 L CB -0.825 41.169 42.059 -0.108 0.000 0.891 259 L HN 0.817 nan 8.230 nan 0.000 0.431 260 M N -1.301 118.231 119.600 -0.114 0.000 2.108 260 M HA -0.207 4.273 4.480 0.000 0.000 0.261 260 M C 2.063 178.205 176.300 -0.263 0.000 1.066 260 M CA 2.074 57.276 55.300 -0.164 0.000 1.107 260 M CB -0.150 32.339 32.600 -0.185 0.000 1.356 260 M HN 0.356 nan 8.290 nan 0.000 0.406 261 A N -0.009 122.713 122.820 -0.163 0.000 1.969 261 A HA 0.049 4.369 4.320 0.000 0.000 0.218 261 A C 2.251 179.756 177.584 -0.132 0.000 1.169 261 A CA 1.504 53.484 52.037 -0.095 0.000 0.635 261 A CB -0.949 18.029 19.000 -0.037 0.000 0.810 261 A HN 0.650 nan 8.150 nan 0.000 0.445 262 A N -0.645 122.007 122.820 -0.280 0.000 1.845 262 A HA -0.083 4.237 4.320 0.000 0.000 0.215 262 A C 2.046 179.433 177.584 -0.328 0.000 1.195 262 A CA 1.671 53.439 52.037 -0.448 0.000 0.616 262 A CB -0.952 17.495 19.000 -0.921 0.000 0.832 262 A HN 0.523 nan 8.150 nan 0.000 0.443 263 Y N -0.204 119.950 120.300 -0.244 0.000 2.053 263 Y HA -0.279 4.272 4.550 0.001 0.000 0.277 263 Y C 2.508 178.355 175.900 -0.088 0.000 1.159 263 Y CA 1.757 59.735 58.100 -0.203 0.000 1.125 263 Y CB -1.293 37.053 38.460 -0.190 0.000 0.969 263 Y HN 0.529 nan 8.280 nan 0.000 0.492 264 H N -0.808 118.283 119.070 0.035 0.000 2.319 264 H HA -0.167 4.389 4.556 0.001 0.000 0.299 264 H C 2.276 177.567 175.328 -0.060 0.000 1.092 264 H CA 1.211 57.249 56.048 -0.017 0.000 1.302 264 H CB -0.332 29.433 29.762 0.005 0.000 1.373 264 H HN 0.233 nan 8.280 nan 0.000 0.497 265 L N 0.361 121.625 121.223 0.068 0.000 2.046 265 L HA -0.226 4.114 4.340 0.000 0.000 0.208 265 L C 2.752 179.594 176.870 -0.047 0.000 1.077 265 L CA 1.212 56.052 54.840 0.000 0.000 0.747 265 L CB -0.355 41.694 42.059 -0.016 0.000 0.896 265 L HN 0.353 nan 8.230 nan 0.000 0.432 266 Q N -0.579 119.171 119.800 -0.082 0.000 1.990 266 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 266 Q C 2.536 178.434 176.000 -0.170 0.000 0.980 266 Q CA 2.360 58.088 55.803 -0.125 0.000 0.832 266 Q CB -0.078 28.553 28.738 -0.178 0.000 0.897 266 Q HN 0.587 nan 8.270 nan 0.000 0.427 267 C N 0.317 119.491 119.300 -0.210 0.000 2.413 267 C HA -0.155 4.305 4.460 0.000 0.000 0.276 267 C C 2.631 177.340 174.990 -0.468 0.000 1.236 267 C CA 0.919 59.713 59.018 -0.374 0.000 1.735 267 C CB -1.055 26.483 27.740 -0.337 0.000 2.031 267 C HN 0.605 nan 8.230 nan 0.000 0.474 268 M N 1.258 120.718 119.600 -0.233 0.000 2.319 268 M HA 0.030 4.510 4.480 0.000 0.000 0.265 268 M C 2.409 178.670 176.300 -0.065 0.000 1.068 268 M CA 1.659 56.884 55.300 -0.126 0.000 1.118 268 M CB -0.773 31.786 32.600 -0.068 0.000 1.395 268 M HN 0.586 nan 8.290 nan 0.000 0.435 269 G N 0.024 108.779 108.800 -0.074 0.000 2.421 269 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 269 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 269 G C 1.707 176.601 174.900 -0.011 0.000 1.171 269 G CA 1.039 46.120 45.100 -0.031 0.000 0.775 269 G HN 0.539 nan 8.290 nan 0.000 0.543 270 C N 0.166 119.442 119.300 -0.040 0.000 2.453 270 C HA 0.022 4.482 4.460 0.000 0.000 0.277 270 C C 2.529 177.591 174.990 0.120 0.000 1.262 270 C CA 1.358 60.390 59.018 0.023 0.000 1.718 270 C CB -1.373 26.374 27.740 0.011 0.000 2.031 270 C HN 0.635 nan 8.230 nan 0.000 0.480 271 H N 0.124 119.208 119.070 0.023 0.000 2.319 271 H HA -0.207 4.350 4.556 0.001 0.000 0.297 271 H C 2.341 177.673 175.328 0.007 0.000 1.097 271 H CA 1.942 58.001 56.048 0.018 0.000 1.285 271 H CB -0.086 29.683 29.762 0.011 0.000 1.368 271 H HN 0.535 nan 8.280 nan 0.000 0.495 272 K N 0.659 121.139 120.400 0.133 0.000 2.103 272 K HA -0.079 4.241 4.320 0.000 0.000 0.204 272 K C 2.466 179.099 176.600 0.055 0.000 1.052 272 K CA 1.028 57.356 56.287 0.069 0.000 0.945 272 K CB -0.042 32.484 32.500 0.043 0.000 0.722 272 K HN 0.265 nan 8.250 nan 0.000 0.443 273 G N 1.566 110.401 108.800 0.058 0.000 2.422 273 G HA2 -0.178 3.783 3.960 0.000 0.000 0.218 273 G HA3 -0.178 3.783 3.960 0.000 0.000 0.218 273 G C 1.246 176.179 174.900 0.053 0.000 1.140 273 G CA 0.922 46.053 45.100 0.052 0.000 0.775 273 G HN 0.489 nan 8.290 nan 0.000 0.545 274 M N -0.323 119.314 119.600 0.062 0.000 2.771 274 M HA 0.324 4.804 4.480 0.000 0.000 0.341 274 M C -0.722 175.597 176.300 0.031 0.000 1.226 274 M CA -0.277 55.053 55.300 0.049 0.000 0.955 274 M CB 0.082 32.716 32.600 0.057 0.000 1.318 274 M HN -0.061 nan 8.290 nan 0.000 0.514 275 D N 0.764 121.181 120.400 0.029 0.000 2.704 275 D HA -0.124 4.516 4.640 0.000 0.000 0.232 275 D C -0.509 175.786 176.300 -0.008 0.000 1.183 275 D CA 0.318 54.325 54.000 0.012 0.000 0.647 275 D CB -1.402 39.401 40.800 0.004 0.000 1.013 275 D HN 0.356 nan 8.370 nan 0.000 0.415 276 V N 0.588 120.494 119.914 -0.013 0.000 2.572 276 V HA 0.188 4.308 4.120 0.000 0.000 0.291 276 V C 1.842 177.880 176.094 -0.094 0.000 1.039 276 V CA 0.711 62.959 62.300 -0.086 0.000 1.055 276 V CB 1.469 33.167 31.823 -0.208 0.000 0.969 276 V HN 0.492 nan 8.190 nan 0.000 0.482 277 A N 6.163 128.927 122.820 -0.093 0.000 1.897 277 A HA 0.094 4.414 4.320 0.000 0.000 0.215 277 A C 1.049 178.583 177.584 -0.084 0.000 1.181 277 A CA 1.011 53.006 52.037 -0.071 0.000 0.620 277 A CB 0.104 19.069 19.000 -0.058 0.000 0.821 277 A HN 0.701 nan 8.150 nan 0.000 0.443 278 R N -0.689 119.737 120.500 -0.122 0.000 2.566 278 R HA 0.380 4.720 4.340 0.000 0.000 0.271 278 R C -3.238 172.948 176.300 -0.189 0.000 1.071 278 R CA -1.468 54.561 56.100 -0.119 0.000 0.915 278 R CB 1.384 31.635 30.300 -0.082 0.000 1.228 278 R HN 0.168 nan 8.270 nan 0.000 0.449 279 P HA 0.286 nan 4.420 nan 0.000 0.279 279 P C -0.369 176.898 177.300 -0.054 0.000 1.239 279 P CA -0.526 62.523 63.100 -0.085 0.000 0.789 279 P CB 1.089 32.762 31.700 -0.046 0.000 0.933 280 R N 1.561 122.035 120.500 -0.044 0.000 2.801 280 R HA 0.050 4.390 4.340 0.000 0.000 0.273 280 R C 0.930 177.214 176.300 -0.027 0.000 1.080 280 R CA -0.367 55.717 56.100 -0.026 0.000 1.197 280 R CB 0.144 30.426 30.300 -0.029 0.000 1.109 280 R HN 0.470 nan 8.270 nan 0.000 0.535 281 D N 0.530 120.914 120.400 -0.026 0.000 2.263 281 D HA -0.108 4.532 4.640 0.000 0.000 0.208 281 D C 1.467 177.716 176.300 -0.086 0.000 0.971 281 D CA 1.715 55.679 54.000 -0.060 0.000 0.867 281 D CB -0.003 40.768 40.800 -0.048 0.000 0.929 281 D HN 0.628 nan 8.370 nan 0.000 0.492 282 T N -2.463 112.058 114.554 -0.056 0.000 3.107 282 T HA 0.029 4.379 4.350 0.000 0.000 0.249 282 T C 0.524 175.194 174.700 -0.050 0.000 1.096 282 T CA -0.269 61.803 62.100 -0.047 0.000 1.012 282 T CB 0.199 69.053 68.868 -0.023 0.000 0.977 282 T HN -0.177 nan 8.240 nan 0.000 0.527 283 D N 1.656 122.015 120.400 -0.068 0.000 2.845 283 D HA 0.225 4.865 4.640 0.000 0.000 0.235 283 D C 1.134 177.359 176.300 -0.126 0.000 1.158 283 D CA -0.239 53.718 54.000 -0.072 0.000 0.990 283 D CB -0.168 40.594 40.800 -0.064 0.000 1.094 283 D HN 0.425 nan 8.370 nan 0.000 0.486 284 C N -0.069 119.160 119.300 -0.120 0.000 2.398 284 C HA -0.190 4.270 4.460 0.000 0.000 0.276 284 C C 2.705 177.506 174.990 -0.315 0.000 1.222 284 C CA 1.425 60.314 59.018 -0.215 0.000 1.746 284 C CB -1.358 26.356 27.740 -0.043 0.000 2.039 284 C HN 0.536 nan 8.230 nan 0.000 0.470 285 T N -1.715 112.782 114.554 -0.095 0.000 3.118 285 T HA -0.076 4.274 4.350 0.000 0.000 0.260 285 T C 1.275 175.927 174.700 -0.080 0.000 1.139 285 T CA 1.636 63.724 62.100 -0.019 0.000 1.085 285 T CB -0.674 68.249 68.868 0.091 0.000 0.934 285 T HN 0.548 nan 8.240 nan 0.000 0.518 286 T N 0.644 115.121 114.554 -0.128 0.000 2.951 286 T HA 0.003 4.354 4.350 0.000 0.000 0.268 286 T C 1.935 176.555 174.700 -0.133 0.000 1.073 286 T CA 0.797 62.837 62.100 -0.099 0.000 1.134 286 T CB -0.468 68.352 68.868 -0.080 0.000 0.884 286 T HN 0.539 nan 8.240 nan 0.000 0.479 287 C N 0.749 119.871 119.300 -0.297 0.000 2.611 287 C HA 0.197 4.657 4.460 0.000 0.000 0.282 287 C C 0.378 175.213 174.990 -0.259 0.000 1.321 287 C CA -0.296 58.545 59.018 -0.295 0.000 1.747 287 C CB -0.668 26.829 27.740 -0.406 0.000 2.124 287 C HN 0.748 nan 8.230 nan 0.000 0.531 288 H N -1.518 117.482 119.070 -0.117 0.000 3.224 288 H HA 0.462 5.018 4.556 0.000 0.000 0.331 288 H C -0.991 174.338 175.328 0.001 0.000 1.002 288 H CA -0.761 55.236 56.048 -0.085 0.000 1.473 288 H CB -0.212 29.460 29.762 -0.151 0.000 1.830 288 H HN -0.005 nan 8.280 nan 0.000 0.485 289 K N 1.791 122.317 120.400 0.210 0.000 2.380 289 K HA 0.465 4.786 4.320 0.000 0.000 0.267 289 K C 0.447 177.267 176.600 0.366 0.000 0.990 289 K CA 0.021 56.439 56.287 0.219 0.000 0.946 289 K CB 0.628 33.204 32.500 0.127 0.000 0.937 289 K HN 0.790 nan 8.250 nan 0.000 0.491 290 A N 1.669 124.685 122.820 0.327 0.000 2.540 290 A HA 0.275 4.595 4.320 0.000 0.000 0.239 290 A C 0.154 177.777 177.584 0.064 0.000 1.061 290 A CA 0.017 52.169 52.037 0.190 0.000 0.758 290 A CB 0.055 19.108 19.000 0.088 0.000 0.991 290 A HN 0.754 nan 8.150 nan 0.000 0.502 291 A N 3.722 126.514 122.820 -0.047 0.000 2.371 291 A HA 0.580 4.900 4.320 0.000 0.000 0.257 291 A C -1.661 175.905 177.584 -0.030 0.000 1.089 291 A CA -1.283 50.738 52.037 -0.028 0.000 0.794 291 A CB -0.406 18.557 19.000 -0.061 0.000 1.029 291 A HN 0.757 nan 8.150 nan 0.000 0.488 292 P HA 0.414 nan 4.420 nan 0.000 0.262 292 P C -0.155 177.131 177.300 -0.023 0.000 1.455 292 P CA 0.746 63.840 63.100 -0.011 0.000 1.217 292 P CB -0.442 31.256 31.700 -0.002 0.000 1.625 293 K N 0.000 120.380 120.400 -0.033 0.000 2.780 293 K HA 0.000 4.320 4.320 0.000 0.000 0.191 293 K CA 0.000 nan 56.287 nan 0.000 0.838 293 K CB 0.000 nan 32.500 nan 0.000 1.064 293 K HN 0.000 nan 8.250 nan 0.000 0.543