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 1ofw_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 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 A N 0.255 123.078 122.820 0.004 0.000 2.401 2 A HA 0.838 5.158 4.320 0.001 0.000 0.310 2 A C -0.475 177.110 177.584 0.002 0.000 1.075 2 A CA -0.474 51.565 52.037 0.004 0.000 0.746 2 A CB 0.904 19.907 19.000 0.004 0.000 1.277 2 A HN 0.478 nan 8.150 nan 0.000 0.425 3 L N 0.233 121.458 121.223 0.002 0.000 2.440 3 L HA 0.469 4.809 4.340 0.001 0.000 0.262 3 L C 0.824 177.694 176.870 0.001 0.000 1.072 3 L CA -0.771 54.069 54.840 -0.000 0.000 0.798 3 L CB 0.691 42.749 42.059 -0.001 0.000 1.307 3 L HN 0.882 nan 8.230 nan 0.000 0.475 4 E N 1.388 121.588 120.200 -0.001 0.000 2.417 4 E HA 0.103 4.454 4.350 0.001 0.000 0.261 4 E C -2.287 174.317 176.600 0.006 0.000 1.000 4 E CA -1.513 54.888 56.400 0.001 0.000 0.919 4 E CB 0.749 30.448 29.700 -0.001 0.000 0.955 4 E HN 0.188 nan 8.360 nan 0.000 0.455 5 P HA 0.003 nan 4.420 nan 0.000 0.268 5 P C -0.725 176.582 177.300 0.013 0.000 1.205 5 P CA -0.163 62.941 63.100 0.006 0.000 0.771 5 P CB 0.746 32.448 31.700 0.003 0.000 0.858 6 T N -1.401 113.163 114.554 0.017 0.000 2.899 6 T HA 0.146 4.496 4.350 0.001 0.000 0.295 6 T C 0.781 175.496 174.700 0.026 0.000 1.033 6 T CA -0.433 61.687 62.100 0.033 0.000 1.084 6 T CB 0.541 69.435 68.868 0.044 0.000 0.979 6 T HN 0.213 nan 8.240 nan 0.000 0.532 7 D N 1.051 121.474 120.400 0.038 0.000 2.144 7 D HA -0.090 4.551 4.640 0.001 0.000 0.200 7 D C 2.413 178.732 176.300 0.031 0.000 0.978 7 D CA 1.701 55.720 54.000 0.032 0.000 0.833 7 D CB -0.418 40.404 40.800 0.037 0.000 0.961 7 D HN 0.751 nan 8.370 nan 0.000 0.470 8 S N -0.901 114.829 115.700 0.050 0.000 2.428 8 S HA 0.087 4.558 4.470 0.001 0.000 0.230 8 S C 1.927 176.521 174.600 -0.010 0.000 1.014 8 S CA 1.168 59.391 58.200 0.039 0.000 0.957 8 S CB 0.120 63.378 63.200 0.097 0.000 0.784 8 S HN 0.355 nan 8.310 nan 0.000 0.499 9 G N 1.071 109.855 108.800 -0.027 0.000 2.234 9 G HA2 -0.099 3.861 3.960 0.001 0.000 0.235 9 G HA3 -0.099 3.861 3.960 0.001 0.000 0.235 9 G C 0.317 175.162 174.900 -0.091 0.000 0.997 9 G CA -0.038 45.033 45.100 -0.048 0.000 0.623 9 G HN 1.282 nan 8.290 nan 0.000 0.514 10 A N 1.416 124.133 122.820 -0.171 0.000 2.483 10 A HA 0.587 4.908 4.320 0.001 0.000 0.238 10 A C -1.309 176.165 177.584 -0.183 0.000 1.070 10 A CA -0.034 51.827 52.037 -0.294 0.000 0.770 10 A CB -0.145 18.348 19.000 -0.845 0.000 1.008 10 A HN 0.253 nan 8.150 nan 0.000 0.497 11 P HA 0.026 nan 4.420 nan 0.000 0.265 11 P C 0.950 178.246 177.300 -0.007 0.000 1.187 11 P CA 0.288 63.367 63.100 -0.035 0.000 0.766 11 P CB 0.696 32.398 31.700 0.005 0.000 0.820 12 S N 1.813 117.524 115.700 0.017 0.000 2.368 12 S HA 0.003 4.473 4.470 0.001 0.000 0.225 12 S C 0.677 175.310 174.600 0.056 0.000 1.030 12 S CA 1.293 59.517 58.200 0.039 0.000 0.999 12 S CB -0.339 62.873 63.200 0.019 0.000 0.844 12 S HN 0.660 nan 8.310 nan 0.000 0.459 13 A N -0.086 122.763 122.820 0.048 0.000 2.515 13 A HA 0.760 5.081 4.320 0.001 0.000 0.298 13 A C -1.279 176.353 177.584 0.080 0.000 1.059 13 A CA -0.694 51.373 52.037 0.049 0.000 0.698 13 A CB 1.181 20.186 19.000 0.009 0.000 1.289 13 A HN 0.373 nan 8.150 nan 0.000 0.404 14 I N 1.730 122.373 120.570 0.122 0.000 2.534 14 I HA 0.321 4.491 4.170 0.001 0.000 0.288 14 I C -0.764 175.399 176.117 0.077 0.000 1.077 14 I CA -0.980 60.398 61.300 0.129 0.000 1.051 14 I CB 2.205 40.332 38.000 0.213 0.000 1.234 14 I HN 0.342 nan 8.210 nan 0.000 0.425 15 V N 6.663 126.594 119.914 0.027 0.000 2.488 15 V HA 0.303 4.423 4.120 0.001 0.000 0.277 15 V C 0.295 176.293 176.094 -0.161 0.000 1.046 15 V CA -0.053 62.166 62.300 -0.135 0.000 0.986 15 V CB 0.904 32.604 31.823 -0.204 0.000 0.989 15 V HN 0.626 nan 8.190 nan 0.000 0.475 16 M N 5.818 125.266 119.600 -0.253 0.000 2.149 16 M HA 0.542 5.022 4.480 0.001 0.000 0.342 16 M C -1.044 175.092 176.300 -0.273 0.000 1.068 16 M CA 0.018 55.227 55.300 -0.151 0.000 0.991 16 M CB 1.276 33.807 32.600 -0.116 0.000 1.596 16 M HN 0.430 nan 8.290 nan 0.000 0.439 17 F N 3.216 123.180 119.950 0.023 0.000 2.483 17 F HA 0.519 5.046 4.527 0.001 0.000 0.329 17 F C -1.658 174.167 175.800 0.041 0.000 1.064 17 F CA -1.982 56.040 58.000 0.036 0.000 0.986 17 F CB 0.944 39.962 39.000 0.031 0.000 1.218 17 F HN 0.380 nan 8.300 nan 0.000 0.484 18 P HA 0.112 nan 4.420 nan 0.000 0.244 18 P C -0.685 176.700 177.300 0.142 0.000 1.769 18 P CA 0.194 63.392 63.100 0.164 0.000 1.102 18 P CB 0.148 31.935 31.700 0.145 0.000 1.937 19 V N 2.695 122.687 119.914 0.130 0.000 2.555 19 V HA 0.609 4.730 4.120 0.001 0.000 0.286 19 V C 1.130 177.266 176.094 0.070 0.000 1.044 19 V CA 0.696 63.051 62.300 0.092 0.000 1.026 19 V CB 0.814 32.689 31.823 0.086 0.000 0.981 19 V HN 0.733 nan 8.190 nan 0.000 0.480 20 G N 3.455 112.286 108.800 0.052 0.000 2.550 20 G HA2 0.444 4.404 3.960 0.001 0.000 0.293 20 G HA3 0.444 4.404 3.960 0.001 0.000 0.293 20 G C -0.125 174.794 174.900 0.032 0.000 1.402 20 G CA -0.313 44.814 45.100 0.046 0.000 0.784 20 G HN 0.403 nan 8.290 nan 0.000 0.482 21 E N -0.343 119.875 120.200 0.031 0.000 2.340 21 E HA 0.042 4.393 4.350 0.001 0.000 0.194 21 E C 0.364 176.976 176.600 0.020 0.000 0.996 21 E CA 0.516 56.929 56.400 0.022 0.000 0.869 21 E CB 0.257 29.971 29.700 0.023 0.000 0.835 21 E HN 0.244 nan 8.360 nan 0.000 0.493 22 K N 2.131 122.546 120.400 0.025 0.000 2.298 22 K HA 0.288 4.609 4.320 0.001 0.000 0.280 22 K C -2.270 174.342 176.600 0.019 0.000 1.032 22 K CA -1.915 54.385 56.287 0.022 0.000 0.958 22 K CB -0.158 32.358 32.500 0.026 0.000 0.978 22 K HN -0.118 nan 8.250 nan 0.000 0.472 23 P HA 0.034 nan 4.420 nan 0.000 0.266 23 P C -0.200 177.109 177.300 0.016 0.000 1.195 23 P CA 0.079 63.186 63.100 0.012 0.000 0.768 23 P CB 0.346 32.052 31.700 0.009 0.000 0.838 24 N N 2.873 121.583 118.700 0.017 0.000 2.733 24 N HA 0.176 4.916 4.740 0.001 0.000 0.271 24 N C -2.065 173.457 175.510 0.020 0.000 1.720 24 N CA -1.945 51.118 53.050 0.022 0.000 0.803 24 N CB 0.448 38.955 38.487 0.032 0.000 1.208 24 N HN 0.094 nan 8.380 nan 0.000 0.498 25 P HA -0.030 nan 4.420 nan 0.000 0.223 25 P C 0.471 177.780 177.300 0.016 0.000 1.151 25 P CA 0.930 64.037 63.100 0.012 0.000 0.787 25 P CB 0.494 32.199 31.700 0.009 0.000 0.788 26 K N -0.943 119.469 120.400 0.019 0.000 2.404 26 K HA 0.223 4.544 4.320 0.001 0.000 0.194 26 K C 0.996 177.614 176.600 0.029 0.000 1.023 26 K CA 0.534 56.834 56.287 0.021 0.000 1.094 26 K CB -0.220 32.291 32.500 0.019 0.000 0.841 26 K HN 0.100 nan 8.250 nan 0.000 0.523 27 G N 1.950 110.771 108.800 0.035 0.000 2.246 27 G HA2 -0.311 3.650 3.960 0.001 0.000 0.273 27 G HA3 -0.311 3.650 3.960 0.001 0.000 0.273 27 G C 0.104 175.032 174.900 0.046 0.000 1.055 27 G CA 0.197 45.327 45.100 0.049 0.000 0.851 27 G HN 0.403 nan 8.290 nan 0.000 0.500 28 A N -0.304 122.538 122.820 0.037 0.000 2.475 28 A HA 0.872 5.192 4.320 0.001 0.000 0.293 28 A C 0.848 178.453 177.584 0.036 0.000 1.252 28 A CA 1.220 53.276 52.037 0.031 0.000 0.920 28 A CB -0.065 18.950 19.000 0.025 0.000 1.125 28 A HN 2.363 nan 8.150 nan 0.000 0.528 29 A N 3.504 126.343 122.820 0.032 0.000 2.549 29 A HA 0.578 4.899 4.320 0.001 0.000 0.291 29 A C -0.376 177.214 177.584 0.010 0.000 1.034 29 A CA -0.826 51.232 52.037 0.036 0.000 0.655 29 A CB 0.362 19.406 19.000 0.073 0.000 1.299 29 A HN 0.624 nan 8.150 nan 0.000 0.427 30 M N 1.179 120.764 119.600 -0.025 0.000 2.240 30 M HA 0.158 4.638 4.480 0.001 0.000 0.317 30 M C 0.563 176.884 176.300 0.035 0.000 1.087 30 M CA 0.511 55.758 55.300 -0.089 0.000 1.176 30 M CB -0.411 31.961 32.600 -0.380 0.000 1.439 30 M HN 0.684 nan 8.290 nan 0.000 0.452 31 K N 1.634 122.065 120.400 0.052 0.000 2.489 31 K HA 0.075 4.396 4.320 0.001 0.000 0.278 31 K C -2.242 174.447 176.600 0.148 0.000 1.000 31 K CA -0.984 55.359 56.287 0.093 0.000 1.012 31 K CB -0.456 32.093 32.500 0.082 0.000 0.903 31 K HN 0.321 nan 8.250 nan 0.000 0.485 32 P HA -0.066 nan 4.420 nan 0.000 0.269 32 P C -0.759 176.453 177.300 -0.146 0.000 1.217 32 P CA -0.150 62.862 63.100 -0.146 0.000 0.783 32 P CB 0.501 31.913 31.700 -0.480 0.000 0.898 33 V N 2.777 122.557 119.914 -0.222 0.000 2.394 33 V HA 0.168 4.289 4.120 0.001 0.000 0.282 33 V C 0.130 176.132 176.094 -0.153 0.000 1.031 33 V CA -0.487 61.677 62.300 -0.225 0.000 0.881 33 V CB 1.714 33.359 31.823 -0.297 0.000 0.982 33 V HN 0.189 nan 8.190 nan 0.000 0.451 34 V N 6.136 125.992 119.914 -0.096 0.000 2.348 34 V HA 0.308 4.428 4.120 0.001 0.000 0.270 34 V C -0.305 175.812 176.094 0.039 0.000 1.037 34 V CA -0.363 61.915 62.300 -0.035 0.000 0.872 34 V CB 0.858 32.655 31.823 -0.044 0.000 1.002 34 V HN 0.686 nan 8.190 nan 0.000 0.464 35 F N 5.338 125.245 119.950 -0.071 0.000 2.411 35 F HA 0.441 4.969 4.527 0.001 0.000 0.350 35 F C 0.610 176.427 175.800 0.029 0.000 1.114 35 F CA -0.548 57.423 58.000 -0.050 0.000 1.135 35 F CB 0.864 39.807 39.000 -0.095 0.000 1.120 35 F HN 0.456 nan 8.300 nan 0.000 0.495 36 N N 5.423 123.768 118.700 -0.592 0.000 2.719 36 N HA -0.013 4.728 4.740 0.001 0.000 0.243 36 N C 1.171 176.346 175.510 -0.557 0.000 1.104 36 N CA 0.266 53.089 53.050 -0.378 0.000 0.981 36 N CB -0.278 38.095 38.487 -0.189 0.000 1.290 36 N HN 0.782 nan 8.380 nan 0.000 0.513 37 H N 2.693 121.494 119.070 -0.449 0.000 2.387 37 H HA -0.121 4.436 4.556 0.001 0.000 0.299 37 H C 1.628 176.928 175.328 -0.047 0.000 1.090 37 H CA 1.165 57.107 56.048 -0.177 0.000 1.332 37 H CB 0.445 30.275 29.762 0.114 0.000 1.386 37 H HN 0.494 nan 8.280 nan 0.000 0.516 38 L N 0.831 122.112 121.223 0.095 0.000 1.990 38 L HA -0.176 4.165 4.340 0.001 0.000 0.213 38 L C 2.503 179.373 176.870 -0.000 0.000 1.072 38 L CA 1.581 56.460 54.840 0.064 0.000 0.755 38 L CB -0.745 41.328 42.059 0.023 0.000 0.889 38 L HN 0.217 nan 8.230 nan 0.000 0.432 39 I N -1.291 119.235 120.570 -0.074 0.000 2.286 39 I HA -0.322 3.848 4.170 0.001 0.000 0.248 39 I C 2.298 178.309 176.117 -0.178 0.000 1.115 39 I CA 1.390 62.604 61.300 -0.143 0.000 1.392 39 I CB -0.333 37.539 38.000 -0.214 0.000 1.065 39 I HN 0.397 nan 8.210 nan 0.000 0.418 40 H N 0.345 119.301 119.070 -0.190 0.000 2.333 40 H HA -0.170 4.386 4.556 0.001 0.000 0.302 40 H C 2.138 177.420 175.328 -0.078 0.000 1.075 40 H CA 1.688 57.653 56.048 -0.137 0.000 1.348 40 H CB -0.063 29.597 29.762 -0.170 0.000 1.393 40 H HN 0.434 nan 8.280 nan 0.000 0.509 41 E N 1.240 121.466 120.200 0.042 0.000 2.268 41 E HA -0.160 4.191 4.350 0.001 0.000 0.195 41 E C 1.436 178.069 176.600 0.056 0.000 0.995 41 E CA 1.009 57.452 56.400 0.072 0.000 0.836 41 E CB -0.062 29.736 29.700 0.164 0.000 0.763 41 E HN 0.361 nan 8.360 nan 0.000 0.491 42 K N 0.125 120.540 120.400 0.025 0.000 2.366 42 K HA -0.025 4.296 4.320 0.001 0.000 0.198 42 K C 1.749 178.347 176.600 -0.004 0.000 1.044 42 K CA 0.852 57.145 56.287 0.010 0.000 0.973 42 K CB 0.172 32.668 32.500 -0.007 0.000 0.767 42 K HN -0.073 nan 8.250 nan 0.000 0.475 43 K N 0.140 120.532 120.400 -0.014 0.000 2.335 43 K HA 0.145 4.466 4.320 0.001 0.000 0.195 43 K C -0.076 176.532 176.600 0.012 0.000 1.058 43 K CA 0.343 56.621 56.287 -0.015 0.000 0.988 43 K CB 0.815 33.285 32.500 -0.051 0.000 0.880 43 K HN -0.120 nan 8.250 nan 0.000 0.513 44 I N 2.645 123.236 120.570 0.034 0.000 2.354 44 I HA 0.135 4.305 4.170 0.001 0.000 0.286 44 I C -0.337 175.811 176.117 0.052 0.000 1.007 44 I CA -0.127 61.203 61.300 0.049 0.000 1.167 44 I CB 1.365 39.409 38.000 0.074 0.000 1.320 44 I HN 0.156 nan 8.210 nan 0.000 0.458 45 D N 3.477 123.903 120.400 0.044 0.000 2.339 45 D HA -0.024 4.617 4.640 0.001 0.000 0.217 45 D C 0.483 176.815 176.300 0.054 0.000 1.050 45 D CA 0.329 54.357 54.000 0.047 0.000 0.856 45 D CB 0.650 41.471 40.800 0.035 0.000 0.922 45 D HN 0.340 nan 8.370 nan 0.000 0.518 46 N N 0.748 119.482 118.700 0.057 0.000 2.417 46 N HA 0.054 4.794 4.740 0.001 0.000 0.274 46 N C 0.850 176.413 175.510 0.088 0.000 0.987 46 N CA -0.588 52.500 53.050 0.064 0.000 0.912 46 N CB 1.396 39.914 38.487 0.051 0.000 1.177 46 N HN -0.198 nan 8.380 nan 0.000 0.490 47 C N 2.044 121.412 119.300 0.113 0.000 2.413 47 C HA -0.055 4.406 4.460 0.001 0.000 0.277 47 C C 1.967 177.074 174.990 0.195 0.000 1.265 47 C CA 0.540 59.669 59.018 0.185 0.000 1.752 47 C CB -0.612 27.230 27.740 0.170 0.000 1.998 47 C HN 0.742 nan 8.230 nan 0.000 0.489 48 E N 0.279 120.556 120.200 0.129 0.000 2.427 48 E HA -0.102 4.249 4.350 0.001 0.000 0.196 48 E C 1.943 178.601 176.600 0.096 0.000 1.028 48 E CA 0.817 57.287 56.400 0.117 0.000 0.864 48 E CB -0.230 29.519 29.700 0.083 0.000 0.813 48 E HN 0.633 nan 8.360 nan 0.000 0.514 49 T N 0.308 114.904 114.554 0.070 0.000 2.720 49 T HA -0.182 4.169 4.350 0.001 0.000 0.268 49 T C 1.965 176.677 174.700 0.019 0.000 1.037 49 T CA 1.141 63.267 62.100 0.042 0.000 1.144 49 T CB -0.132 68.755 68.868 0.032 0.000 0.864 49 T HN 0.316 nan 8.240 nan 0.000 0.444 50 C N -0.212 119.074 119.300 -0.023 0.000 2.543 50 C HA 0.129 4.590 4.460 0.001 0.000 0.289 50 C C 1.332 176.227 174.990 -0.158 0.000 1.368 50 C CA -0.494 58.435 59.018 -0.149 0.000 1.778 50 C CB -0.659 26.892 27.740 -0.316 0.000 2.155 50 C HN 0.536 nan 8.230 nan 0.000 0.529 51 H N 2.074 121.160 119.070 0.026 0.000 2.998 51 H HA 0.057 4.614 4.556 0.001 0.000 0.241 51 H C 1.112 176.416 175.328 -0.041 0.000 1.852 51 H CA 0.434 56.469 56.048 -0.023 0.000 1.419 51 H CB -0.576 29.180 29.762 -0.010 0.000 1.793 51 H HN 0.771 nan 8.280 nan 0.000 0.553 52 H N -0.384 118.724 119.070 0.063 0.000 2.524 52 H HA -0.067 4.490 4.556 0.001 0.000 0.282 52 H C 1.554 176.908 175.328 0.044 0.000 1.016 52 H CA 1.150 57.221 56.048 0.039 0.000 1.270 52 H CB 0.141 29.912 29.762 0.016 0.000 1.394 52 H HN 0.300 nan 8.280 nan 0.000 0.568 53 T N -4.040 110.311 114.554 -0.338 0.000 3.144 53 T HA 0.407 4.758 4.350 0.001 0.000 0.249 53 T C 1.771 176.429 174.700 -0.071 0.000 1.089 53 T CA 0.194 62.183 62.100 -0.185 0.000 0.989 53 T CB -0.087 68.631 68.868 -0.249 0.000 0.992 53 T HN 0.712 nan 8.240 nan 0.000 0.540 54 G N 1.383 110.168 108.800 -0.025 0.000 2.358 54 G HA2 -0.217 3.744 3.960 0.001 0.000 0.224 54 G HA3 -0.217 3.744 3.960 0.001 0.000 0.224 54 G C -0.363 174.522 174.900 -0.025 0.000 1.073 54 G CA -0.107 44.991 45.100 -0.005 0.000 0.635 54 G HN 0.628 nan 8.290 nan 0.000 0.509 55 D N 3.339 123.706 120.400 -0.055 0.000 2.225 55 D HA 0.513 5.153 4.640 0.001 0.000 0.248 55 D C -2.110 174.095 176.300 -0.158 0.000 1.096 55 D CA -1.186 52.760 54.000 -0.089 0.000 0.863 55 D CB 1.802 42.555 40.800 -0.079 0.000 1.156 55 D HN 0.159 nan 8.370 nan 0.000 0.450 56 P HA 0.062 nan 4.420 nan 0.000 0.238 56 P C -0.855 176.257 177.300 -0.313 0.000 1.794 56 P CA -0.294 62.434 63.100 -0.620 0.000 1.088 56 P CB 0.048 31.446 31.700 -0.503 0.000 1.923 57 V N 0.092 119.924 119.914 -0.136 0.000 3.074 57 V HA 0.708 4.829 4.120 0.001 0.000 0.314 57 V C 0.285 176.416 176.094 0.062 0.000 1.117 57 V CA -1.342 60.938 62.300 -0.033 0.000 1.014 57 V CB 1.552 33.351 31.823 -0.040 0.000 1.057 57 V HN 0.381 nan 8.190 nan 0.000 0.438 58 S N 0.591 116.315 115.700 0.039 0.000 2.549 58 S HA 0.072 4.542 4.470 0.001 0.000 0.283 58 S C 1.147 175.772 174.600 0.042 0.000 1.320 58 S CA 0.197 58.428 58.200 0.052 0.000 1.058 58 S CB 0.415 63.641 63.200 0.043 0.000 0.882 58 S HN 1.022 nan 8.310 nan 0.000 0.498 59 C N 2.704 122.028 119.300 0.041 0.000 2.425 59 C HA -0.063 4.398 4.460 0.001 0.000 0.277 59 C C 2.979 178.024 174.990 0.092 0.000 1.280 59 C CA 0.869 59.936 59.018 0.081 0.000 1.744 59 C CB -2.024 25.746 27.740 0.050 0.000 1.989 59 C HN 1.044 nan 8.230 nan 0.000 0.491 60 S N 1.217 116.954 115.700 0.061 0.000 2.607 60 S HA -0.095 4.376 4.470 0.001 0.000 0.224 60 S C 1.474 176.086 174.600 0.021 0.000 0.969 60 S CA 1.282 59.520 58.200 0.062 0.000 0.927 60 S CB -1.022 62.218 63.200 0.066 0.000 0.772 60 S HN 0.792 nan 8.310 nan 0.000 0.533 61 T N -1.698 112.854 114.554 -0.003 0.000 2.881 61 T HA -0.039 4.312 4.350 0.001 0.000 0.270 61 T C 1.630 176.285 174.700 -0.076 0.000 1.068 61 T CA 1.239 63.320 62.100 -0.032 0.000 1.131 61 T CB -0.835 68.009 68.868 -0.039 0.000 0.871 61 T HN 0.563 nan 8.240 nan 0.000 0.479 62 C N -0.325 118.900 119.300 -0.125 0.000 3.123 62 C HA 0.310 4.771 4.460 0.001 0.000 0.399 62 C C 0.616 175.430 174.990 -0.294 0.000 1.320 62 C CA -0.641 58.224 59.018 -0.255 0.000 1.949 62 C CB -0.318 27.185 27.740 -0.396 0.000 2.692 62 C HN 0.557 nan 8.230 nan 0.000 0.623 63 H N 2.364 121.428 119.070 -0.010 0.000 2.628 63 H HA 0.280 4.837 4.556 0.001 0.000 0.250 63 H C 0.290 175.626 175.328 0.012 0.000 1.442 63 H CA 0.226 56.276 56.048 0.003 0.000 1.282 63 H CB 0.343 30.107 29.762 0.003 0.000 1.487 63 H HN 0.454 nan 8.280 nan 0.000 0.544 64 T N -2.216 112.399 114.554 0.103 0.000 2.847 64 T HA 0.165 4.516 4.350 0.001 0.000 0.279 64 T C 1.824 176.582 174.700 0.098 0.000 0.984 64 T CA -0.749 61.402 62.100 0.084 0.000 0.988 64 T CB 1.319 70.220 68.868 0.055 0.000 1.040 64 T HN 0.104 nan 8.240 nan 0.000 0.528 65 V N 1.860 121.825 119.914 0.086 0.000 2.324 65 V HA -0.173 3.947 4.120 0.001 0.000 0.250 65 V C 2.885 179.031 176.094 0.086 0.000 1.060 65 V CA 2.317 64.669 62.300 0.086 0.000 1.042 65 V CB -0.961 30.909 31.823 0.078 0.000 0.650 65 V HN 1.041 nan 8.190 nan 0.000 0.450 66 E N 0.778 121.027 120.200 0.081 0.000 2.371 66 E HA 0.194 4.545 4.350 0.001 0.000 0.194 66 E C 1.172 177.840 176.600 0.114 0.000 1.012 66 E CA 0.897 57.348 56.400 0.084 0.000 0.860 66 E CB -0.072 29.671 29.700 0.071 0.000 0.811 66 E HN 0.650 nan 8.360 nan 0.000 0.502 67 G N 1.952 110.826 108.800 0.124 0.000 2.787 67 G HA2 -0.215 3.746 3.960 0.001 0.000 0.685 67 G HA3 -0.215 3.746 3.960 0.001 0.000 0.685 67 G C -0.671 174.320 174.900 0.151 0.000 1.437 67 G CA 0.012 45.202 45.100 0.150 0.000 0.872 67 G HN 0.553 nan 8.290 nan 0.000 0.566 68 K N -1.064 119.356 120.400 0.035 0.000 2.615 68 K HA 0.790 5.111 4.320 0.001 0.000 0.291 68 K C 1.002 177.233 176.600 -0.614 0.000 1.017 68 K CA -0.121 56.105 56.287 -0.102 0.000 0.882 68 K CB 0.914 33.382 32.500 -0.052 0.000 1.522 68 K HN 1.711 nan 8.250 nan 0.000 0.412 69 A N 0.841 123.234 122.820 -0.711 0.000 1.933 69 A HA -0.154 4.166 4.320 0.001 0.000 0.218 69 A C 1.625 178.916 177.584 -0.488 0.000 1.175 69 A CA 1.996 53.492 52.037 -0.902 0.000 0.628 69 A CB -0.841 17.957 19.000 -0.337 0.000 0.814 69 A HN 0.823 nan 8.150 nan 0.000 0.444 70 E N -0.555 119.457 120.200 -0.312 0.000 2.333 70 E HA -0.037 4.313 4.350 0.001 0.000 0.198 70 E C 1.482 177.925 176.600 -0.261 0.000 1.007 70 E CA 0.997 57.261 56.400 -0.227 0.000 0.845 70 E CB -0.222 29.373 29.700 -0.175 0.000 0.766 70 E HN 0.549 nan 8.360 nan 0.000 0.507 71 G N 0.023 108.629 108.800 -0.322 0.000 3.805 71 G HA2 0.013 3.973 3.960 0.001 0.000 0.290 71 G HA3 0.013 3.973 3.960 0.001 0.000 0.290 71 G C 0.060 174.875 174.900 -0.142 0.000 1.077 71 G CA -0.315 44.586 45.100 -0.331 0.000 0.852 71 G HN 0.127 nan 8.290 nan 0.000 0.531 72 N N -0.022 118.542 118.700 -0.226 0.000 2.708 72 N HA -0.297 4.444 4.740 0.001 0.000 0.249 72 N C 0.279 175.796 175.510 0.012 0.000 1.097 72 N CA 1.032 54.001 53.050 -0.134 0.000 0.710 72 N CB -1.925 36.583 38.487 0.035 0.000 1.032 72 N HN 0.635 nan 8.380 nan 0.000 0.551 73 Y N -3.820 116.506 120.300 0.044 0.000 4.753 73 Y HA -0.294 4.257 4.550 0.001 0.000 0.232 73 Y C 0.502 176.456 175.900 0.089 0.000 1.029 73 Y CA 0.562 58.695 58.100 0.055 0.000 1.996 73 Y CB -1.494 36.989 38.460 0.039 0.000 1.602 73 Y HN 0.217 nan 8.280 nan 0.000 0.621 74 I N 2.382 123.082 120.570 0.216 0.000 2.517 74 I HA 0.042 4.213 4.170 0.001 0.000 0.285 74 I C 1.283 177.564 176.117 0.275 0.000 1.106 74 I CA 0.393 61.829 61.300 0.227 0.000 1.402 74 I CB 0.349 38.495 38.000 0.244 0.000 1.399 74 I HN 0.239 nan 8.210 nan 0.000 0.535 75 T N 3.466 118.117 114.554 0.162 0.000 2.788 75 T HA 0.182 4.533 4.350 0.001 0.000 0.287 75 T C 1.231 175.987 174.700 0.094 0.000 1.007 75 T CA -0.673 61.513 62.100 0.143 0.000 1.005 75 T CB 1.239 70.173 68.868 0.110 0.000 1.012 75 T HN 0.415 nan 8.240 nan 0.000 0.530 76 L N 0.853 122.138 121.223 0.102 0.000 2.013 76 L HA -0.052 4.289 4.340 0.001 0.000 0.212 76 L C 2.268 179.148 176.870 0.016 0.000 1.073 76 L CA 2.526 57.397 54.840 0.051 0.000 0.753 76 L CB -1.285 40.822 42.059 0.080 0.000 0.890 76 L HN 0.989 nan 8.230 nan 0.000 0.432 77 D N -0.852 119.609 120.400 0.102 0.000 2.104 77 D HA -0.292 4.348 4.640 0.001 0.000 0.194 77 D C 2.297 178.713 176.300 0.193 0.000 0.994 77 D CA 1.556 55.690 54.000 0.224 0.000 0.830 77 D CB -0.140 40.775 40.800 0.191 0.000 0.959 77 D HN 0.204 nan 8.370 nan 0.000 0.452 78 R N 0.298 120.842 120.500 0.074 0.000 2.075 78 R HA 0.103 4.444 4.340 0.001 0.000 0.232 78 R C 2.107 178.350 176.300 -0.094 0.000 1.126 78 R CA 1.774 57.888 56.100 0.023 0.000 0.963 78 R CB -1.005 29.302 30.300 0.012 0.000 0.858 78 R HN 0.204 nan 8.270 nan 0.000 0.435 79 A N -0.055 122.628 122.820 -0.227 0.000 1.972 79 A HA -0.103 4.218 4.320 0.001 0.000 0.219 79 A C 1.904 179.300 177.584 -0.312 0.000 1.169 79 A CA 1.635 53.429 52.037 -0.406 0.000 0.635 79 A CB -0.293 18.249 19.000 -0.763 0.000 0.810 79 A HN 0.292 nan 8.150 nan 0.000 0.446 80 M N -1.527 117.876 119.600 -0.328 0.000 2.486 80 M HA 0.090 4.571 4.480 0.001 0.000 0.264 80 M C 0.931 176.942 176.300 -0.482 0.000 1.125 80 M CA 1.156 56.174 55.300 -0.470 0.000 1.144 80 M CB -0.955 31.270 32.600 -0.625 0.000 1.353 80 M HN 0.635 nan 8.290 nan 0.000 0.466 81 H N -0.955 118.091 119.070 -0.041 0.000 3.058 81 H HA 0.516 5.073 4.556 0.002 0.000 0.266 81 H C 0.628 175.968 175.328 0.019 0.000 1.135 81 H CA -0.141 55.920 56.048 0.022 0.000 1.174 81 H CB 0.275 30.092 29.762 0.092 0.000 1.581 81 H HN 0.230 nan 8.280 nan 0.000 0.553 82 A N 1.382 124.236 122.820 0.057 0.000 2.565 82 A HA 0.129 4.450 4.320 0.001 0.000 0.237 82 A C 1.447 179.045 177.584 0.023 0.000 1.053 82 A CA 0.931 52.985 52.037 0.029 0.000 0.755 82 A CB 0.033 19.015 19.000 -0.029 0.000 0.980 82 A HN 0.562 nan 8.150 nan 0.000 0.506 83 T N -1.172 113.400 114.554 0.030 0.000 2.971 83 T HA 0.068 4.418 4.350 0.001 0.000 0.252 83 T C 0.433 175.134 174.700 0.002 0.000 1.022 83 T CA 0.306 62.418 62.100 0.019 0.000 0.980 83 T CB -0.125 68.760 68.868 0.029 0.000 1.044 83 T HN 0.758 nan 8.240 nan 0.000 0.501 84 N N 2.138 120.838 118.700 -0.000 0.000 3.040 84 N HA 0.260 5.000 4.740 0.001 0.000 0.305 84 N C -0.753 174.749 175.510 -0.013 0.000 1.611 84 N CA -0.472 52.575 53.050 -0.005 0.000 1.049 84 N CB 0.256 38.742 38.487 -0.002 0.000 1.342 84 N HN 0.395 nan 8.380 nan 0.000 0.497 85 I N 1.085 121.642 120.570 -0.022 0.000 2.337 85 I HA 0.226 4.397 4.170 0.001 0.000 0.291 85 I C 0.848 176.947 176.117 -0.029 0.000 1.046 85 I CA -0.674 60.605 61.300 -0.035 0.000 1.324 85 I CB 1.032 38.998 38.000 -0.056 0.000 1.409 85 I HN 0.272 nan 8.210 nan 0.000 0.494 86 A N 6.878 129.683 122.820 -0.025 0.000 2.477 86 A HA 0.143 4.464 4.320 0.001 0.000 0.246 86 A C 0.390 177.960 177.584 -0.023 0.000 1.078 86 A CA -0.335 51.691 52.037 -0.018 0.000 0.770 86 A CB 0.130 19.123 19.000 -0.012 0.000 1.011 86 A HN 0.746 nan 8.150 nan 0.000 0.494 87 K N 1.315 121.705 120.400 -0.016 0.000 2.453 87 K HA 0.023 4.344 4.320 0.001 0.000 0.280 87 K C -0.323 176.270 176.600 -0.011 0.000 1.045 87 K CA 0.157 56.436 56.287 -0.014 0.000 1.059 87 K CB 0.167 32.663 32.500 -0.008 0.000 0.901 87 K HN 0.569 nan 8.250 nan 0.000 0.475 88 R N 2.852 123.345 120.500 -0.012 0.000 2.248 88 R HA 0.086 4.426 4.340 0.001 0.000 0.328 88 R C 0.708 177.010 176.300 0.002 0.000 1.067 88 R CA 0.167 56.264 56.100 -0.006 0.000 0.924 88 R CB 0.877 31.172 30.300 -0.009 0.000 1.013 88 R HN 0.767 nan 8.270 nan 0.000 0.454 89 A N 4.117 126.940 122.820 0.005 0.000 1.855 89 A HA -0.102 4.219 4.320 0.001 0.000 0.215 89 A C 0.786 178.376 177.584 0.011 0.000 1.191 89 A CA 1.093 53.134 52.037 0.007 0.000 0.613 89 A CB -0.182 18.823 19.000 0.007 0.000 0.829 89 A HN 0.526 nan 8.150 nan 0.000 0.442 90 K N -0.837 119.570 120.400 0.013 0.000 2.144 90 K HA 0.431 4.751 4.320 0.001 0.000 0.270 90 K C 0.987 177.601 176.600 0.023 0.000 1.005 90 K CA 0.246 56.544 56.287 0.017 0.000 0.932 90 K CB 0.439 32.950 32.500 0.018 0.000 1.021 90 K HN 0.625 nan 8.250 nan 0.000 0.462 91 G N 2.671 111.487 108.800 0.027 0.000 2.574 91 G HA2 -0.324 3.637 3.960 0.001 0.000 0.295 91 G HA3 -0.324 3.637 3.960 0.001 0.000 0.295 91 G C -0.555 174.368 174.900 0.039 0.000 1.300 91 G CA -0.241 44.881 45.100 0.037 0.000 0.944 91 G HN 0.792 nan 8.290 nan 0.000 0.551 92 N N 0.971 119.708 118.700 0.062 0.000 2.472 92 N HA 0.336 5.077 4.740 0.001 0.000 0.277 92 N C 0.012 175.537 175.510 0.024 0.000 1.081 92 N CA 0.169 53.254 53.050 0.059 0.000 0.973 92 N CB 0.991 39.540 38.487 0.104 0.000 1.105 92 N HN 0.559 nan 8.380 nan 0.000 0.470 93 T N 3.763 118.312 114.554 -0.009 0.000 2.769 93 T HA 0.182 4.533 4.350 0.001 0.000 0.293 93 T C -1.999 172.639 174.700 -0.103 0.000 0.931 93 T CA -0.769 61.298 62.100 -0.055 0.000 1.139 93 T CB 0.398 69.240 68.868 -0.042 0.000 0.881 93 T HN 0.274 nan 8.240 nan 0.000 0.532 94 P HA 0.221 nan 4.420 nan 0.000 0.270 94 P C -0.543 176.653 177.300 -0.173 0.000 1.223 94 P CA -0.550 62.349 63.100 -0.334 0.000 0.785 94 P CB 0.406 31.700 31.700 -0.675 0.000 0.923 95 V N -1.166 118.667 119.914 -0.134 0.000 2.715 95 V HA 0.799 4.920 4.120 0.001 0.000 0.310 95 V C -0.122 175.880 176.094 -0.154 0.000 1.054 95 V CA -0.784 61.444 62.300 -0.119 0.000 0.928 95 V CB 1.657 33.425 31.823 -0.091 0.000 1.007 95 V HN 0.641 nan 8.190 nan 0.000 0.437 96 S N 2.055 117.659 115.700 -0.161 0.000 2.690 96 S HA 0.351 4.821 4.470 0.001 0.000 0.291 96 S C 1.082 175.539 174.600 -0.238 0.000 1.138 96 S CA 0.014 58.095 58.200 -0.198 0.000 1.013 96 S CB 1.158 64.262 63.200 -0.159 0.000 1.053 96 S HN 1.033 nan 8.310 nan 0.000 0.539 97 C N 0.943 120.061 119.300 -0.303 0.000 2.413 97 C HA -0.067 4.394 4.460 0.001 0.000 0.276 97 C C 2.695 177.397 174.990 -0.479 0.000 1.236 97 C CA 0.653 59.420 59.018 -0.418 0.000 1.735 97 C CB -1.714 25.809 27.740 -0.362 0.000 2.031 97 C HN 0.781 nan 8.230 nan 0.000 0.474 98 V N 2.006 121.794 119.914 -0.211 0.000 2.427 98 V HA -0.169 3.952 4.120 0.001 0.000 0.248 98 V C 2.704 178.781 176.094 -0.029 0.000 1.051 98 V CA 2.436 64.716 62.300 -0.034 0.000 1.048 98 V CB -0.900 31.038 31.823 0.192 0.000 0.666 98 V HN 0.785 nan 8.190 nan 0.000 0.456 99 S N -1.039 114.624 115.700 -0.060 0.000 2.387 99 S HA -0.227 4.243 4.470 0.001 0.000 0.226 99 S C 2.077 176.653 174.600 -0.041 0.000 1.026 99 S CA 1.397 59.576 58.200 -0.035 0.000 0.972 99 S CB -0.972 62.202 63.200 -0.044 0.000 0.814 99 S HN 0.583 nan 8.310 nan 0.000 0.477 100 C N 2.151 121.399 119.300 -0.085 0.000 2.429 100 C HA -0.026 4.435 4.460 0.001 0.000 0.277 100 C C 2.550 177.575 174.990 0.059 0.000 1.262 100 C CA 1.285 60.285 59.018 -0.029 0.000 1.733 100 C CB -1.745 25.972 27.740 -0.038 0.000 2.010 100 C HN 0.748 nan 8.230 nan 0.000 0.483 101 H N 0.084 119.134 119.070 -0.033 0.000 2.353 101 H HA -0.125 4.431 4.556 0.001 0.000 0.300 101 H C 2.278 177.542 175.328 -0.106 0.000 1.090 101 H CA 1.725 57.723 56.048 -0.084 0.000 1.327 101 H CB -0.085 29.586 29.762 -0.152 0.000 1.383 101 H HN 0.645 nan 8.280 nan 0.000 0.508 102 E N 0.988 121.218 120.200 0.049 0.000 2.085 102 E HA -0.213 4.138 4.350 0.001 0.000 0.194 102 E C 2.229 178.817 176.600 -0.019 0.000 0.994 102 E CA 0.936 57.333 56.400 -0.005 0.000 0.801 102 E CB -0.081 29.625 29.700 0.010 0.000 0.743 102 E HN 0.606 nan 8.360 nan 0.000 0.453 103 Q N 0.365 120.164 119.800 -0.001 0.000 2.096 103 Q HA -0.195 4.146 4.340 0.001 0.000 0.204 103 Q C 2.321 178.315 176.000 -0.010 0.000 0.982 103 Q CA 1.006 56.807 55.803 -0.003 0.000 0.850 103 Q CB -0.053 28.687 28.738 0.002 0.000 0.901 103 Q HN 0.277 nan 8.270 nan 0.000 0.422 104 Q N -0.226 119.569 119.800 -0.008 0.000 2.112 104 Q HA -0.164 4.176 4.340 0.001 0.000 0.206 104 Q C 2.305 178.269 176.000 -0.059 0.000 0.987 104 Q CA 2.128 57.916 55.803 -0.025 0.000 0.858 104 Q CB -0.630 28.091 28.738 -0.028 0.000 0.905 104 Q HN 0.590 nan 8.270 nan 0.000 0.420 105 T N -1.901 112.581 114.554 -0.119 0.000 2.951 105 T HA -0.044 4.307 4.350 0.001 0.000 0.268 105 T C 1.614 176.284 174.700 -0.051 0.000 1.073 105 T CA 1.034 63.020 62.100 -0.191 0.000 1.134 105 T CB 0.039 68.593 68.868 -0.523 0.000 0.884 105 T HN 0.206 nan 8.240 nan 0.000 0.479 106 K N 0.623 121.008 120.400 -0.024 0.000 2.284 106 K HA 0.188 4.509 4.320 0.001 0.000 0.198 106 K C 2.175 178.783 176.600 0.015 0.000 1.048 106 K CA 0.556 56.850 56.287 0.012 0.000 0.987 106 K CB 0.297 32.804 32.500 0.011 0.000 0.800 106 K HN 0.445 nan 8.250 nan 0.000 0.486 107 E N 0.538 120.741 120.200 0.006 0.000 2.452 107 E HA 0.050 4.400 4.350 0.001 0.000 0.197 107 E C -0.086 176.520 176.600 0.011 0.000 1.022 107 E CA 0.082 56.487 56.400 0.008 0.000 0.890 107 E CB 0.525 30.227 29.700 0.005 0.000 0.918 107 E HN 0.091 nan 8.360 nan 0.000 0.496 108 R N 1.100 121.607 120.500 0.011 0.000 2.255 108 R HA 0.299 4.640 4.340 0.001 0.000 0.326 108 R C 0.877 177.194 176.300 0.028 0.000 0.986 108 R CA -0.295 55.814 56.100 0.015 0.000 0.847 108 R CB 1.392 31.697 30.300 0.008 0.000 1.111 108 R HN -0.040 nan 8.270 nan 0.000 0.452 109 R N 2.419 122.935 120.500 0.026 0.000 2.117 109 R HA -0.189 4.151 4.340 0.001 0.000 0.243 109 R C 1.533 177.860 176.300 0.044 0.000 1.143 109 R CA 2.016 58.135 56.100 0.032 0.000 0.968 109 R CB 0.206 30.518 30.300 0.021 0.000 0.863 109 R HN 0.676 nan 8.270 nan 0.000 0.444 110 E N -0.380 119.845 120.200 0.042 0.000 2.268 110 E HA -0.148 4.202 4.350 0.001 0.000 0.195 110 E C 1.621 178.274 176.600 0.088 0.000 0.995 110 E CA 1.179 57.612 56.400 0.054 0.000 0.836 110 E CB -0.279 29.448 29.700 0.044 0.000 0.763 110 E HN 0.447 nan 8.360 nan 0.000 0.491 111 C N 0.698 120.054 119.300 0.094 0.000 2.558 111 C HA 0.460 4.920 4.460 0.001 0.000 0.288 111 C C 2.690 177.799 174.990 0.198 0.000 1.338 111 C CA 0.286 59.397 59.018 0.156 0.000 1.760 111 C CB -0.281 27.504 27.740 0.076 0.000 2.159 111 C HN 0.545 nan 8.230 nan 0.000 0.518 112 A N 1.050 123.943 122.820 0.123 0.000 2.206 112 A HA 0.321 4.641 4.320 0.001 0.000 0.211 112 A C 2.108 179.756 177.584 0.107 0.000 1.158 112 A CA 1.427 53.534 52.037 0.117 0.000 0.761 112 A CB -0.693 18.349 19.000 0.069 0.000 0.801 112 A HN 0.538 nan 8.150 nan 0.000 0.473 113 G N -0.602 108.256 108.800 0.097 0.000 2.456 113 G HA2 -0.177 3.784 3.960 0.001 0.000 0.213 113 G HA3 -0.177 3.784 3.960 0.001 0.000 0.213 113 G C 1.549 176.480 174.900 0.052 0.000 1.215 113 G CA 1.199 46.346 45.100 0.077 0.000 0.805 113 G HN 0.461 nan 8.290 nan 0.000 0.537 114 C N 0.198 119.521 119.300 0.039 0.000 2.413 114 C HA -0.014 4.446 4.460 0.001 0.000 0.276 114 C C 2.428 177.342 174.990 -0.127 0.000 1.248 114 C CA 0.635 59.616 59.018 -0.062 0.000 1.742 114 C CB -1.138 26.533 27.740 -0.114 0.000 2.017 114 C HN 0.480 nan 8.230 nan 0.000 0.481 115 H N 0.008 119.101 119.070 0.038 0.000 2.555 115 H HA 0.095 4.651 4.556 0.001 0.000 0.269 115 H C 2.192 177.532 175.328 0.020 0.000 0.988 115 H CA 1.013 57.081 56.048 0.033 0.000 1.178 115 H CB -0.049 29.738 29.762 0.043 0.000 1.373 115 H HN 0.525 nan 8.280 nan 0.000 0.588 116 A N 1.131 124.001 122.820 0.082 0.000 2.066 116 A HA -0.031 4.290 4.320 0.001 0.000 0.218 116 A C 2.226 179.819 177.584 0.015 0.000 1.157 116 A CA 0.940 53.005 52.037 0.047 0.000 0.670 116 A CB -0.348 18.674 19.000 0.037 0.000 0.804 116 A HN 0.492 nan 8.150 nan 0.000 0.453 117 I N -2.557 118.007 120.570 -0.010 0.000 4.288 117 I HA 0.245 4.416 4.170 0.001 0.000 0.331 117 I C 0.533 176.639 176.117 -0.018 0.000 1.322 117 I CA -0.308 60.982 61.300 -0.017 0.000 1.149 117 I CB 0.026 38.007 38.000 -0.032 0.000 1.112 117 I HN -0.021 nan 8.210 nan 0.000 0.403 118 V N 0.722 120.598 119.914 -0.064 0.000 2.872 118 V HA 0.194 4.314 4.120 0.001 0.000 0.307 118 V C 0.383 176.457 176.094 -0.032 0.000 1.072 118 V CA 0.210 62.464 62.300 -0.078 0.000 1.148 118 V CB 0.211 31.917 31.823 -0.195 0.000 0.954 118 V HN 0.270 nan 8.190 nan 0.000 0.490 119 T N 6.973 121.513 114.554 -0.023 0.000 2.747 119 T HA 0.355 4.706 4.350 0.001 0.000 0.301 119 T C -2.322 172.344 174.700 -0.057 0.000 0.952 119 T CA -0.602 61.465 62.100 -0.056 0.000 0.983 119 T CB 0.578 69.400 68.868 -0.078 0.000 0.930 119 T HN 0.808 nan 8.240 nan 0.000 0.494 120 P HA 0.199 nan 4.420 nan 0.000 0.266 120 P C 0.475 177.696 177.300 -0.131 0.000 1.215 120 P CA -0.147 62.883 63.100 -0.116 0.000 0.763 120 P CB 1.016 32.633 31.700 -0.139 0.000 0.806 121 K N 2.478 122.798 120.400 -0.134 0.000 2.286 121 K HA 0.118 4.438 4.320 0.001 0.000 0.203 121 K C 0.447 176.943 176.600 -0.174 0.000 1.078 121 K CA -0.043 56.182 56.287 -0.104 0.000 0.957 121 K CB 0.159 32.643 32.500 -0.026 0.000 1.018 121 K HN 0.347 nan 8.250 nan 0.000 0.484 122 R N 2.817 123.136 120.500 -0.302 0.000 3.251 122 R HA -0.150 4.191 4.340 0.001 0.000 0.249 122 R C -0.399 175.904 176.300 0.006 0.000 0.949 122 R CA 0.860 56.664 56.100 -0.492 0.000 0.645 122 R CB -1.740 27.920 30.300 -1.067 0.000 1.065 122 R HN 0.510 nan 8.270 nan 0.000 0.452 123 D N -0.879 119.603 120.400 0.136 0.000 2.469 123 D HA 0.065 4.706 4.640 0.001 0.000 0.278 123 D C 0.956 177.403 176.300 0.246 0.000 1.231 123 D CA -0.397 53.698 54.000 0.158 0.000 1.075 123 D CB 0.299 41.163 40.800 0.108 0.000 1.121 123 D HN 0.121 nan 8.370 nan 0.000 0.571 124 E N -0.851 119.448 120.200 0.165 0.000 2.118 124 E HA -0.199 4.151 4.350 0.001 0.000 0.195 124 E C 1.890 178.589 176.600 0.165 0.000 0.992 124 E CA 1.465 57.952 56.400 0.145 0.000 0.804 124 E CB -0.257 29.496 29.700 0.089 0.000 0.741 124 E HN 0.551 nan 8.360 nan 0.000 0.458 125 A N 0.300 123.226 122.820 0.176 0.000 2.066 125 A HA -0.146 4.175 4.320 0.001 0.000 0.218 125 A C 1.723 179.437 177.584 0.216 0.000 1.157 125 A CA 0.711 52.841 52.037 0.154 0.000 0.670 125 A CB -0.660 18.424 19.000 0.139 0.000 0.804 125 A HN 0.468 nan 8.150 nan 0.000 0.453 126 W N 0.325 121.706 121.300 0.136 0.000 2.378 126 W HA -0.215 4.445 4.660 0.000 0.000 0.313 126 W C 2.270 178.929 176.519 0.232 0.000 1.197 126 W CA 1.949 59.434 57.345 0.234 0.000 1.304 126 W CB -0.691 28.917 29.460 0.247 0.000 1.148 126 W HN 0.351 nan 8.180 nan 0.000 0.494 127 C N 0.856 120.329 119.300 0.287 0.000 2.401 127 C HA -0.153 4.308 4.460 0.001 0.000 0.276 127 C C 2.905 177.951 174.990 0.093 0.000 1.233 127 C CA 1.552 60.653 59.018 0.138 0.000 1.753 127 C CB -1.950 25.893 27.740 0.173 0.000 2.029 127 C HN 0.488 nan 8.230 nan 0.000 0.478 128 A N 0.230 123.091 122.820 0.068 0.000 2.168 128 A HA -0.074 4.247 4.320 0.001 0.000 0.215 128 A C 2.086 179.624 177.584 -0.075 0.000 1.152 128 A CA 1.889 53.945 52.037 0.030 0.000 0.716 128 A CB -0.803 18.215 19.000 0.030 0.000 0.794 128 A HN 0.597 nan 8.150 nan 0.000 0.465 129 T N -0.984 113.455 114.554 -0.193 0.000 2.788 129 T HA -0.172 4.179 4.350 0.001 0.000 0.268 129 T C 1.804 176.320 174.700 -0.306 0.000 1.044 129 T CA 1.770 63.629 62.100 -0.402 0.000 1.139 129 T CB -0.428 67.857 68.868 -0.971 0.000 0.867 129 T HN 0.636 nan 8.240 nan 0.000 0.454 130 C N -0.083 119.082 119.300 -0.226 0.000 2.587 130 C HA 0.117 4.578 4.460 0.001 0.000 0.287 130 C C 1.386 176.225 174.990 -0.253 0.000 1.374 130 C CA -0.540 58.350 59.018 -0.214 0.000 1.770 130 C CB -0.766 26.822 27.740 -0.254 0.000 2.137 130 C HN 0.535 nan 8.230 nan 0.000 0.550 131 H N 3.484 122.514 119.070 -0.066 0.000 3.792 131 H HA 0.033 4.590 4.556 0.002 0.000 0.229 131 H C 0.137 175.434 175.328 -0.053 0.000 1.632 131 H CA 0.552 56.572 56.048 -0.048 0.000 1.522 131 H CB -0.748 29.001 29.762 -0.021 0.000 1.822 131 H HN 0.682 nan 8.280 nan 0.000 0.672 132 N N 0.876 119.564 118.700 -0.020 0.000 2.291 132 N HA 0.020 4.761 4.740 0.001 0.000 0.244 132 N C 0.028 175.518 175.510 -0.032 0.000 1.216 132 N CA -0.540 52.491 53.050 -0.032 0.000 0.879 132 N CB 0.172 38.617 38.487 -0.070 0.000 1.167 132 N HN 0.150 nan 8.380 nan 0.000 0.515 133 I N 1.531 122.083 120.570 -0.030 0.000 2.880 133 I HA -0.021 4.150 4.170 0.001 0.000 0.296 133 I C 0.813 176.924 176.117 -0.010 0.000 1.220 133 I CA 0.352 61.633 61.300 -0.031 0.000 1.435 133 I CB 0.598 38.578 38.000 -0.034 0.000 1.339 133 I HN 0.271 nan 8.210 nan 0.000 0.583 134 T N 8.359 122.910 114.554 -0.006 0.000 2.933 134 T HA 0.111 4.462 4.350 0.001 0.000 0.306 134 T C -1.654 173.055 174.700 0.015 0.000 1.045 134 T CA -0.733 61.369 62.100 0.004 0.000 1.143 134 T CB 0.590 69.463 68.868 0.008 0.000 1.003 134 T HN 0.523 nan 8.240 nan 0.000 0.540 135 P HA 0.064 nan 4.420 nan 0.000 0.230 135 P C 1.365 178.679 177.300 0.024 0.000 1.158 135 P CA 0.430 63.542 63.100 0.020 0.000 0.769 135 P CB 0.113 31.823 31.700 0.016 0.000 0.807 136 S N -0.855 114.859 115.700 0.023 0.000 2.469 136 S HA -0.057 4.414 4.470 0.001 0.000 0.238 136 S C 1.020 175.642 174.600 0.037 0.000 0.998 136 S CA 0.339 58.555 58.200 0.026 0.000 0.957 136 S CB -0.751 62.462 63.200 0.023 0.000 0.764 136 S HN 0.260 nan 8.310 nan 0.000 0.514 137 M N 3.085 122.712 119.600 0.047 0.000 2.248 137 M HA 0.028 4.509 4.480 0.001 0.000 0.345 137 M C 0.359 176.697 176.300 0.063 0.000 1.243 137 M CA 0.287 55.628 55.300 0.069 0.000 1.090 137 M CB 0.496 33.152 32.600 0.094 0.000 1.683 137 M HN 0.218 nan 8.290 nan 0.000 0.450 138 T N 2.107 116.697 114.554 0.060 0.000 2.927 138 T HA 0.488 4.839 4.350 0.001 0.000 0.281 138 T C -2.197 172.534 174.700 0.052 0.000 0.998 138 T CA -1.693 60.435 62.100 0.047 0.000 1.019 138 T CB 1.003 69.891 68.868 0.033 0.000 1.061 138 T HN 0.491 nan 8.240 nan 0.000 0.518 139 P HA -0.126 nan 4.420 nan 0.000 0.216 139 P C 1.397 178.714 177.300 0.028 0.000 1.150 139 P CA 1.181 64.304 63.100 0.039 0.000 0.843 139 P CB 0.118 31.835 31.700 0.028 0.000 0.787 140 E N -0.325 119.885 120.200 0.017 0.000 2.077 140 E HA -0.237 4.113 4.350 0.001 0.000 0.193 140 E C 2.069 178.659 176.600 -0.016 0.000 0.989 140 E CA 1.106 57.505 56.400 -0.001 0.000 0.800 140 E CB -0.316 29.384 29.700 -0.000 0.000 0.746 140 E HN 0.252 nan 8.360 nan 0.000 0.452 141 Q N -0.254 119.548 119.800 0.002 0.000 2.061 141 Q HA -0.221 4.120 4.340 0.001 0.000 0.204 141 Q C 2.209 178.185 176.000 -0.040 0.000 0.984 141 Q CA 1.822 57.623 55.803 -0.003 0.000 0.846 141 Q CB -0.187 28.588 28.738 0.062 0.000 0.902 141 Q HN 0.319 nan 8.270 nan 0.000 0.421 142 M N 0.599 120.234 119.600 0.059 0.000 2.080 142 M HA -0.222 4.259 4.480 0.001 0.000 0.260 142 M C 1.858 178.121 176.300 -0.062 0.000 1.068 142 M CA 1.705 57.068 55.300 0.105 0.000 1.109 142 M CB -0.117 32.576 32.600 0.154 0.000 1.342 142 M HN 0.027 nan 8.290 nan 0.000 0.405 143 Q N 0.317 120.087 119.800 -0.051 0.000 2.084 143 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 143 Q C 2.117 178.031 176.000 -0.144 0.000 0.978 143 Q CA 1.800 57.562 55.803 -0.068 0.000 0.844 143 Q CB -0.484 28.232 28.738 -0.037 0.000 0.898 143 Q HN 0.629 nan 8.270 nan 0.000 0.426 144 K N -0.324 119.971 120.400 -0.175 0.000 2.097 144 K HA -0.055 4.265 4.320 0.001 0.000 0.205 144 K C 2.125 178.495 176.600 -0.384 0.000 1.050 144 K CA 1.052 57.214 56.287 -0.210 0.000 0.938 144 K CB -0.279 32.128 32.500 -0.154 0.000 0.718 144 K HN 0.257 nan 8.250 nan 0.000 0.442 145 G N 1.538 109.877 108.800 -0.768 0.000 2.422 145 G HA2 -0.213 3.747 3.960 0.001 0.000 0.218 145 G HA3 -0.213 3.747 3.960 0.001 0.000 0.218 145 G C 1.502 175.950 174.900 -0.753 0.000 1.146 145 G CA 0.564 44.741 45.100 -1.539 0.000 0.769 145 G HN 0.128 nan 8.290 nan 0.000 0.547 146 I N 0.981 121.305 120.570 -0.411 0.000 2.315 146 I HA -0.118 4.052 4.170 0.001 0.000 0.248 146 I C 1.983 178.051 176.117 -0.082 0.000 1.117 146 I CA 0.731 61.971 61.300 -0.099 0.000 1.404 146 I CB -0.086 37.907 38.000 -0.012 0.000 1.071 146 I HN 0.048 nan 8.210 nan 0.000 0.419 147 N N 0.760 119.391 118.700 -0.115 0.000 2.463 147 N HA 0.014 4.755 4.740 0.001 0.000 0.181 147 N C 1.363 176.828 175.510 -0.074 0.000 1.078 147 N CA 1.047 54.052 53.050 -0.075 0.000 0.902 147 N CB 0.285 38.727 38.487 -0.074 0.000 0.970 147 N HN 0.433 nan 8.380 nan 0.000 0.451 148 G N 0.170 108.905 108.800 -0.109 0.000 2.143 148 G HA2 -0.291 3.670 3.960 0.001 0.000 0.248 148 G HA3 -0.291 3.670 3.960 0.001 0.000 0.248 148 G C 0.743 175.597 174.900 -0.077 0.000 0.991 148 G CA 1.026 46.079 45.100 -0.077 0.000 0.689 148 G HN 0.482 nan 8.290 nan 0.000 0.522 149 T N -2.436 112.057 114.554 -0.101 0.000 3.085 149 T HA 0.575 4.925 4.350 0.001 0.000 0.264 149 T C 0.816 175.467 174.700 -0.081 0.000 1.019 149 T CA 0.206 62.261 62.100 -0.075 0.000 0.910 149 T CB 0.642 69.472 68.868 -0.063 0.000 1.059 149 T HN 0.751 nan 8.240 nan 0.000 0.542 150 L N 2.620 123.772 121.223 -0.118 0.000 2.416 150 L HA 0.425 4.766 4.340 0.001 0.000 0.272 150 L C -0.034 176.813 176.870 -0.039 0.000 1.161 150 L CA -0.641 54.142 54.840 -0.096 0.000 0.845 150 L CB 0.225 42.192 42.059 -0.154 0.000 1.119 150 L HN 0.266 nan 8.230 nan 0.000 0.464 151 L N 7.569 128.781 121.223 -0.019 0.000 2.485 151 L HA 0.091 4.431 4.340 0.001 0.000 0.275 151 L C -1.187 175.691 176.870 0.014 0.000 1.207 151 L CA -1.177 53.661 54.840 -0.003 0.000 0.855 151 L CB 0.058 42.117 42.059 -0.001 0.000 1.114 151 L HN 0.598 nan 8.230 nan 0.000 0.485 152 P HA -0.160 nan 4.420 nan 0.000 0.216 152 P C 1.395 178.713 177.300 0.030 0.000 1.150 152 P CA 1.375 64.490 63.100 0.025 0.000 0.843 152 P CB 0.168 31.876 31.700 0.014 0.000 0.787 153 G N -0.499 108.314 108.800 0.021 0.000 2.408 153 G HA2 -0.225 3.735 3.960 0.001 0.000 0.217 153 G HA3 -0.225 3.735 3.960 0.001 0.000 0.217 153 G C 1.170 176.088 174.900 0.029 0.000 1.150 153 G CA 0.812 45.925 45.100 0.021 0.000 0.776 153 G HN 0.187 nan 8.290 nan 0.000 0.542 154 D N 0.098 120.517 120.400 0.033 0.000 2.149 154 D HA -0.077 4.563 4.640 0.001 0.000 0.201 154 D C 2.317 178.661 176.300 0.073 0.000 0.972 154 D CA 0.390 54.416 54.000 0.044 0.000 0.835 154 D CB -0.261 40.558 40.800 0.033 0.000 0.966 154 D HN 0.163 nan 8.370 nan 0.000 0.476 155 N N 1.184 119.937 118.700 0.089 0.000 2.043 155 N HA -0.183 4.557 4.740 0.001 0.000 0.193 155 N C 1.490 177.054 175.510 0.090 0.000 1.037 155 N CA 1.192 54.321 53.050 0.132 0.000 0.851 155 N CB 0.043 38.617 38.487 0.144 0.000 1.027 155 N HN 0.215 nan 8.380 nan 0.000 0.422 156 E N 0.185 120.423 120.200 0.063 0.000 2.118 156 E HA -0.116 4.235 4.350 0.001 0.000 0.195 156 E C 1.978 178.601 176.600 0.038 0.000 0.992 156 E CA 1.253 57.679 56.400 0.045 0.000 0.804 156 E CB -0.167 29.552 29.700 0.031 0.000 0.741 156 E HN 0.477 nan 8.360 nan 0.000 0.458 157 A N 0.767 123.610 122.820 0.038 0.000 1.902 157 A HA -0.151 4.169 4.320 0.001 0.000 0.217 157 A C 2.149 179.753 177.584 0.034 0.000 1.181 157 A CA 1.015 53.071 52.037 0.031 0.000 0.623 157 A CB -0.544 18.474 19.000 0.030 0.000 0.818 157 A HN 0.145 nan 8.150 nan 0.000 0.443 158 L N -0.851 120.401 121.223 0.048 0.000 2.056 158 L HA -0.174 4.166 4.340 0.001 0.000 0.207 158 L C 3.105 179.992 176.870 0.028 0.000 1.078 158 L CA 1.034 55.903 54.840 0.048 0.000 0.749 158 L CB -0.470 41.638 42.059 0.083 0.000 0.901 158 L HN 0.438 nan 8.230 nan 0.000 0.433 159 A N -0.113 122.725 122.820 0.029 0.000 1.902 159 A HA -0.169 4.151 4.320 0.001 0.000 0.217 159 A C 2.501 180.088 177.584 0.007 0.000 1.181 159 A CA 1.730 53.776 52.037 0.013 0.000 0.623 159 A CB -0.728 18.287 19.000 0.026 0.000 0.818 159 A HN 0.401 nan 8.150 nan 0.000 0.443 160 A N -0.458 122.369 122.820 0.012 0.000 1.898 160 A HA -0.167 4.154 4.320 0.001 0.000 0.216 160 A C 2.020 179.605 177.584 0.002 0.000 1.181 160 A CA 1.767 53.807 52.037 0.005 0.000 0.620 160 A CB -0.545 18.460 19.000 0.008 0.000 0.819 160 A HN 0.669 nan 8.150 nan 0.000 0.442 161 E N -0.644 119.560 120.200 0.006 0.000 2.085 161 E HA -0.170 4.181 4.350 0.001 0.000 0.194 161 E C 1.929 178.528 176.600 -0.002 0.000 0.994 161 E CA 1.701 58.104 56.400 0.004 0.000 0.801 161 E CB -0.135 29.572 29.700 0.011 0.000 0.743 161 E HN 0.578 nan 8.360 nan 0.000 0.453 162 T N 0.246 114.797 114.554 -0.005 0.000 2.674 162 T HA -0.124 4.227 4.350 0.001 0.000 0.265 162 T C 1.931 176.618 174.700 -0.021 0.000 1.039 162 T CA 1.342 63.433 62.100 -0.014 0.000 1.150 162 T CB -0.244 68.612 68.868 -0.021 0.000 0.864 162 T HN 0.027 nan 8.240 nan 0.000 0.427 163 V N 1.568 121.469 119.914 -0.022 0.000 2.407 163 V HA -0.069 4.052 4.120 0.001 0.000 0.248 163 V C 2.341 178.421 176.094 -0.025 0.000 1.055 163 V CA 1.376 63.659 62.300 -0.029 0.000 1.049 163 V CB -0.631 31.175 31.823 -0.028 0.000 0.662 163 V HN 0.454 nan 8.190 nan 0.000 0.455 164 L N -0.174 121.039 121.223 -0.017 0.000 2.552 164 L HA 0.048 4.389 4.340 0.001 0.000 0.227 164 L C 2.202 179.064 176.870 -0.014 0.000 1.146 164 L CA 0.894 55.726 54.840 -0.014 0.000 0.858 164 L CB -0.456 41.598 42.059 -0.009 0.000 0.969 164 L HN 0.343 nan 8.230 nan 0.000 0.451 165 A N -1.302 121.509 122.820 -0.015 0.000 2.267 165 A HA 0.106 4.427 4.320 0.001 0.000 0.213 165 A C 0.905 178.477 177.584 -0.019 0.000 1.192 165 A CA -0.236 51.793 52.037 -0.014 0.000 0.851 165 A CB 0.019 19.013 19.000 -0.010 0.000 0.881 165 A HN 0.300 nan 8.150 nan 0.000 0.494 166 Q N 0.845 120.629 119.800 -0.027 0.000 2.364 166 Q HA 0.287 4.627 4.340 0.001 0.000 0.267 166 Q C -0.653 175.328 176.000 -0.032 0.000 0.999 166 Q CA 0.604 56.386 55.803 -0.036 0.000 0.886 166 Q CB 0.644 29.353 28.738 -0.048 0.000 1.243 166 Q HN 0.241 nan 8.270 nan 0.000 0.415 167 K N 1.584 121.964 120.400 -0.032 0.000 2.422 167 K HA 0.375 4.696 4.320 0.001 0.000 0.251 167 K C -0.994 175.589 176.600 -0.029 0.000 0.933 167 K CA -0.631 55.641 56.287 -0.025 0.000 0.798 167 K CB 2.232 34.723 32.500 -0.015 0.000 1.238 167 K HN 0.473 nan 8.250 nan 0.000 0.428 168 T N 1.541 116.081 114.554 -0.023 0.000 2.856 168 T HA 0.183 4.534 4.350 0.001 0.000 0.292 168 T C 0.068 174.768 174.700 0.000 0.000 0.980 168 T CA -0.496 61.593 62.100 -0.018 0.000 1.091 168 T CB 0.987 69.846 68.868 -0.015 0.000 0.936 168 T HN 0.148 nan 8.240 nan 0.000 0.503 169 V N 3.659 123.580 119.914 0.011 0.000 2.461 169 V HA 0.209 4.329 4.120 0.001 0.000 0.275 169 V C 0.522 176.640 176.094 0.040 0.000 1.047 169 V CA -0.550 61.767 62.300 0.027 0.000 0.955 169 V CB 1.066 32.911 31.823 0.037 0.000 0.988 169 V HN 0.767 nan 8.190 nan 0.000 0.471 170 E N 8.166 128.386 120.200 0.034 0.000 2.290 170 E HA 0.299 4.650 4.350 0.001 0.000 0.277 170 E C -2.272 174.356 176.600 0.047 0.000 1.035 170 E CA -1.644 54.779 56.400 0.038 0.000 0.873 170 E CB 0.814 30.531 29.700 0.028 0.000 1.029 170 E HN 0.453 nan 8.360 nan 0.000 0.419 171 P HA 0.021 nan 4.420 nan 0.000 0.275 171 P C -0.490 176.837 177.300 0.046 0.000 1.228 171 P CA -0.480 62.654 63.100 0.057 0.000 0.786 171 P CB 0.687 32.426 31.700 0.065 0.000 0.927 172 V N -0.113 119.828 119.914 0.044 0.000 2.843 172 V HA 0.139 4.259 4.120 0.001 0.000 0.305 172 V C 0.713 176.833 176.094 0.044 0.000 1.065 172 V CA -0.392 61.933 62.300 0.040 0.000 1.116 172 V CB -0.004 31.844 31.823 0.041 0.000 0.968 172 V HN 0.617 nan 8.190 nan 0.000 0.487 173 S N 4.310 120.034 115.700 0.039 0.000 2.549 173 S HA 0.286 4.757 4.470 0.001 0.000 0.283 173 S C -1.228 173.404 174.600 0.053 0.000 1.320 173 S CA -0.669 57.556 58.200 0.041 0.000 1.058 173 S CB 0.838 64.058 63.200 0.033 0.000 0.882 173 S HN 0.862 nan 8.310 nan 0.000 0.498 174 P HA -0.075 nan 4.420 nan 0.000 0.223 174 P C 1.239 178.591 177.300 0.088 0.000 1.144 174 P CA 0.892 64.042 63.100 0.084 0.000 0.783 174 P CB 0.081 31.827 31.700 0.077 0.000 0.771 175 M N -1.616 118.021 119.600 0.063 0.000 2.446 175 M HA -0.043 4.438 4.480 0.001 0.000 0.263 175 M C 1.545 177.871 176.300 0.042 0.000 1.066 175 M CA 1.216 56.546 55.300 0.049 0.000 1.087 175 M CB -1.158 31.459 32.600 0.028 0.000 1.406 175 M HN 0.083 nan 8.290 nan 0.000 0.459 176 L N -0.833 120.417 121.223 0.045 0.000 2.611 176 L HA 0.250 4.590 4.340 0.001 0.000 0.229 176 L C 0.788 177.680 176.870 0.036 0.000 1.137 176 L CA -0.466 54.395 54.840 0.034 0.000 0.901 176 L CB -0.351 41.726 42.059 0.030 0.000 1.098 176 L HN 0.082 nan 8.230 nan 0.000 0.456 177 A N -0.506 122.350 122.820 0.058 0.000 2.430 177 A HA 0.753 5.073 4.320 0.001 0.000 0.300 177 A C -2.563 175.024 177.584 0.005 0.000 1.124 177 A CA -1.554 50.511 52.037 0.047 0.000 0.766 177 A CB 0.765 19.871 19.000 0.177 0.000 1.328 177 A HN -0.156 nan 8.150 nan 0.000 0.424 178 P HA 0.021 nan 4.420 nan 0.000 0.266 178 P C 0.074 177.379 177.300 0.010 0.000 1.195 178 P CA 0.252 63.270 63.100 -0.136 0.000 0.768 178 P CB 0.220 31.707 31.700 -0.355 0.000 0.838 179 Y N 4.963 125.239 120.300 -0.040 0.000 2.070 179 Y HA -0.108 4.443 4.550 0.001 0.000 0.279 179 Y C 0.490 176.388 175.900 -0.003 0.000 1.134 179 Y CA 1.709 59.805 58.100 -0.006 0.000 1.113 179 Y CB 0.065 38.519 38.460 -0.009 0.000 0.981 179 Y HN 0.206 nan 8.280 nan 0.000 0.487 180 K N -0.348 119.885 120.400 -0.278 0.000 2.395 180 K HA 0.617 4.938 4.320 0.001 0.000 0.247 180 K C -1.695 174.861 176.600 -0.073 0.000 0.973 180 K CA -1.077 55.051 56.287 -0.265 0.000 0.828 180 K CB 2.938 35.235 32.500 -0.338 0.000 1.272 180 K HN -0.188 nan 8.250 nan 0.000 0.439 181 V N 1.718 121.640 119.914 0.012 0.000 2.531 181 V HA 0.187 4.307 4.120 0.001 0.000 0.301 181 V C -0.438 175.700 176.094 0.074 0.000 1.034 181 V CA -1.032 61.307 62.300 0.065 0.000 0.865 181 V CB 1.860 33.779 31.823 0.160 0.000 0.995 181 V HN 0.483 nan 8.190 nan 0.000 0.424 182 V N 6.442 126.379 119.914 0.037 0.000 2.370 182 V HA 0.256 4.376 4.120 0.001 0.000 0.257 182 V C 0.340 176.437 176.094 0.006 0.000 1.064 182 V CA 0.085 62.400 62.300 0.024 0.000 0.975 182 V CB 0.342 32.176 31.823 0.019 0.000 1.067 182 V HN 0.641 nan 8.190 nan 0.000 0.485 183 I N 5.963 126.514 120.570 -0.031 0.000 2.294 183 I HA 0.205 4.375 4.170 0.001 0.000 0.295 183 I C 0.458 176.510 176.117 -0.109 0.000 1.098 183 I CA 0.024 61.254 61.300 -0.118 0.000 1.277 183 I CB 0.485 38.298 38.000 -0.311 0.000 1.434 183 I HN 0.697 nan 8.210 nan 0.000 0.498 184 D N 4.500 124.873 120.400 -0.046 0.000 2.540 184 D HA 0.113 4.754 4.640 0.001 0.000 0.229 184 D C 1.386 177.689 176.300 0.005 0.000 1.250 184 D CA -0.185 53.802 54.000 -0.021 0.000 0.817 184 D CB 0.408 41.207 40.800 -0.001 0.000 1.060 184 D HN 0.384 nan 8.370 nan 0.000 0.508 185 A N 0.630 123.469 122.820 0.032 0.000 1.986 185 A HA -0.049 4.271 4.320 0.001 0.000 0.220 185 A C 1.886 179.505 177.584 0.058 0.000 1.171 185 A CA 1.085 53.165 52.037 0.072 0.000 0.640 185 A CB -0.445 18.647 19.000 0.153 0.000 0.811 185 A HN 0.367 nan 8.150 nan 0.000 0.451 186 L N -1.060 120.192 121.223 0.048 0.000 2.808 186 L HA 0.311 4.652 4.340 0.001 0.000 0.246 186 L C 0.942 177.816 176.870 0.007 0.000 1.153 186 L CA -0.249 54.611 54.840 0.032 0.000 0.956 186 L CB 0.071 42.157 42.059 0.046 0.000 1.270 186 L HN 0.304 nan 8.230 nan 0.000 0.528 187 A N 0.716 123.537 122.820 0.001 0.000 2.566 187 A HA 0.112 4.433 4.320 0.001 0.000 0.245 187 A C 0.316 177.897 177.584 -0.004 0.000 1.056 187 A CA 1.024 53.060 52.037 -0.002 0.000 0.757 187 A CB 0.160 19.162 19.000 0.003 0.000 0.979 187 A HN 0.454 nan 8.150 nan 0.000 0.508 188 D N 0.836 121.230 120.400 -0.011 0.000 2.430 188 D HA 0.004 4.644 4.640 0.001 0.000 0.101 188 D C 1.307 177.563 176.300 -0.074 0.000 1.480 188 D CA 0.368 54.349 54.000 -0.030 0.000 1.375 188 D CB -0.466 40.321 40.800 -0.022 0.000 2.356 188 D HN 0.342 nan 8.370 nan 0.000 0.215 189 K N -1.067 119.261 120.400 -0.121 0.000 2.155 189 K HA 0.066 4.387 4.320 0.001 0.000 0.203 189 K C 0.005 176.304 176.600 -0.502 0.000 1.052 189 K CA 0.882 56.978 56.287 -0.317 0.000 0.948 189 K CB 0.163 32.409 32.500 -0.422 0.000 0.728 189 K HN 0.243 nan 8.250 nan 0.000 0.448 190 Y N 0.810 121.048 120.300 -0.103 0.000 2.598 190 Y HA 0.195 4.746 4.550 0.001 0.000 0.340 190 Y C 0.527 176.393 175.900 -0.057 0.000 1.038 190 Y CA -1.358 56.690 58.100 -0.087 0.000 1.100 190 Y CB 0.961 39.293 38.460 -0.213 0.000 1.281 190 Y HN -0.173 nan 8.280 nan 0.000 0.488 191 E N 1.926 122.228 120.200 0.170 0.000 2.425 191 E HA 0.089 4.439 4.350 0.001 0.000 0.258 191 E C -2.352 174.306 176.600 0.097 0.000 1.151 191 E CA -1.359 55.105 56.400 0.106 0.000 0.958 191 E CB -0.047 29.717 29.700 0.105 0.000 0.968 191 E HN 0.306 nan 8.360 nan 0.000 0.451 192 P HA -0.056 nan 4.420 nan 0.000 0.269 192 P C -0.491 176.836 177.300 0.046 0.000 1.217 192 P CA 0.253 63.368 63.100 0.026 0.000 0.783 192 P CB 0.482 32.191 31.700 0.015 0.000 0.898 193 S N 1.543 117.249 115.700 0.009 0.000 2.439 193 S HA 0.128 4.599 4.470 0.001 0.000 0.282 193 S C 0.227 174.841 174.600 0.024 0.000 1.170 193 S CA -0.579 57.629 58.200 0.014 0.000 1.054 193 S CB -1.008 62.159 63.200 -0.055 0.000 0.956 193 S HN 0.372 nan 8.310 nan 0.000 0.490 194 N N 5.145 123.874 118.700 0.048 0.000 2.807 194 N HA 0.121 4.861 4.740 0.001 0.000 0.259 194 N C -0.830 174.734 175.510 0.090 0.000 1.149 194 N CA -0.380 52.700 53.050 0.050 0.000 1.042 194 N CB 0.037 38.539 38.487 0.026 0.000 1.367 194 N HN 0.491 nan 8.380 nan 0.000 0.516 195 F N 3.003 122.908 119.950 -0.074 0.000 2.504 195 F HA 0.075 4.602 4.527 0.001 0.000 0.369 195 F C 0.880 176.639 175.800 -0.068 0.000 1.082 195 F CA -0.709 57.239 58.000 -0.087 0.000 1.216 195 F CB 0.646 39.578 39.000 -0.114 0.000 1.108 195 F HN 0.228 nan 8.300 nan 0.000 0.554 196 T N 3.576 117.897 114.554 -0.389 0.000 4.313 196 T HA 0.033 4.384 4.350 0.001 0.000 0.272 196 T C 1.584 175.888 174.700 -0.661 0.000 1.298 196 T CA -0.202 61.658 62.100 -0.401 0.000 1.124 196 T CB -0.779 68.013 68.868 -0.126 0.000 1.352 196 T HN 0.769 nan 8.240 nan 0.000 1.013 197 H N 2.809 121.319 119.070 -0.933 0.000 2.265 197 H HA -0.157 4.399 4.556 0.001 0.000 0.295 197 H C 2.236 177.368 175.328 -0.327 0.000 1.084 197 H CA 2.263 57.839 56.048 -0.787 0.000 1.261 197 H CB 0.045 29.624 29.762 -0.305 0.000 1.360 197 H HN 0.550 nan 8.280 nan 0.000 0.487 198 R N 0.353 120.850 120.500 -0.004 0.000 2.075 198 R HA -0.088 4.252 4.340 0.001 0.000 0.232 198 R C 2.768 179.077 176.300 0.015 0.000 1.126 198 R CA 1.207 57.354 56.100 0.079 0.000 0.963 198 R CB -0.135 30.279 30.300 0.189 0.000 0.858 198 R HN 0.236 nan 8.270 nan 0.000 0.435 199 R N -0.697 119.784 120.500 -0.031 0.000 2.091 199 R HA -0.200 4.141 4.340 0.001 0.000 0.238 199 R C 1.947 178.211 176.300 -0.060 0.000 1.136 199 R CA 2.149 58.227 56.100 -0.036 0.000 0.959 199 R CB -0.267 29.995 30.300 -0.064 0.000 0.856 199 R HN 0.375 nan 8.270 nan 0.000 0.437 200 H N -0.268 118.682 119.070 -0.201 0.000 2.293 200 H HA -0.149 4.408 4.556 0.001 0.000 0.300 200 H C 1.739 177.006 175.328 -0.101 0.000 1.082 200 H CA 1.877 57.834 56.048 -0.152 0.000 1.308 200 H CB -0.202 29.421 29.762 -0.232 0.000 1.375 200 H HN 0.116 nan 8.280 nan 0.000 0.495 201 L N 0.074 121.300 121.223 0.004 0.000 2.046 201 L HA -0.160 4.181 4.340 0.001 0.000 0.208 201 L C 2.085 178.963 176.870 0.013 0.000 1.077 201 L CA 1.917 56.756 54.840 -0.002 0.000 0.747 201 L CB -0.936 41.111 42.059 -0.020 0.000 0.896 201 L HN 0.244 nan 8.230 nan 0.000 0.432 202 T N -1.459 113.103 114.554 0.013 0.000 2.720 202 T HA -0.206 4.145 4.350 0.001 0.000 0.268 202 T C 2.089 176.792 174.700 0.006 0.000 1.037 202 T CA 1.632 63.742 62.100 0.017 0.000 1.144 202 T CB -0.422 68.459 68.868 0.022 0.000 0.864 202 T HN 0.490 nan 8.240 nan 0.000 0.444 203 S N 0.644 116.335 115.700 -0.015 0.000 2.368 203 S HA -0.006 4.464 4.470 0.001 0.000 0.225 203 S C 2.036 176.632 174.600 -0.007 0.000 1.030 203 S CA 0.871 59.055 58.200 -0.028 0.000 0.999 203 S CB -0.475 62.679 63.200 -0.077 0.000 0.844 203 S HN 0.437 nan 8.310 nan 0.000 0.459 204 L N 0.484 121.710 121.223 0.005 0.000 2.093 204 L HA -0.049 4.291 4.340 0.001 0.000 0.208 204 L C 2.745 179.639 176.870 0.040 0.000 1.085 204 L CA 1.323 56.179 54.840 0.027 0.000 0.755 204 L CB -0.428 41.653 42.059 0.036 0.000 0.904 204 L HN 0.385 nan 8.230 nan 0.000 0.435 205 M N -0.656 118.965 119.600 0.035 0.000 2.229 205 M HA -0.197 4.283 4.480 0.001 0.000 0.264 205 M C 2.202 178.528 176.300 0.044 0.000 1.063 205 M CA 1.452 56.780 55.300 0.048 0.000 1.114 205 M CB -0.222 32.404 32.600 0.042 0.000 1.387 205 M HN 0.143 nan 8.290 nan 0.000 0.420 206 E N 0.941 121.158 120.200 0.029 0.000 2.110 206 E HA -0.159 4.192 4.350 0.001 0.000 0.193 206 E C 1.781 178.395 176.600 0.024 0.000 0.988 206 E CA 1.460 57.873 56.400 0.023 0.000 0.804 206 E CB -0.002 29.705 29.700 0.011 0.000 0.745 206 E HN 0.352 nan 8.360 nan 0.000 0.458 207 R N -0.026 120.491 120.500 0.027 0.000 2.280 207 R HA 0.056 4.396 4.340 0.001 0.000 0.207 207 R C 1.666 177.988 176.300 0.037 0.000 1.043 207 R CA 1.263 57.379 56.100 0.027 0.000 1.006 207 R CB -0.241 30.076 30.300 0.028 0.000 0.885 207 R HN 0.471 nan 8.270 nan 0.000 0.467 208 I N -2.236 118.367 120.570 0.053 0.000 4.050 208 I HA 0.120 4.290 4.170 0.001 0.000 0.327 208 I C 1.365 177.515 176.117 0.055 0.000 1.473 208 I CA -0.374 60.964 61.300 0.064 0.000 1.124 208 I CB 0.440 38.511 38.000 0.118 0.000 1.129 208 I HN -0.140 nan 8.210 nan 0.000 0.428 209 K N 0.261 120.687 120.400 0.043 0.000 2.280 209 K HA -0.060 4.261 4.320 0.001 0.000 0.202 209 K C 0.335 176.949 176.600 0.023 0.000 1.047 209 K CA 1.507 57.817 56.287 0.039 0.000 0.942 209 K CB -0.172 32.346 32.500 0.030 0.000 0.739 209 K HN 0.307 nan 8.250 nan 0.000 0.457 210 D N 1.091 121.498 120.400 0.011 0.000 2.440 210 D HA 0.023 4.664 4.640 0.001 0.000 0.216 210 D C -0.652 175.638 176.300 -0.017 0.000 1.150 210 D CA 0.035 54.033 54.000 -0.003 0.000 0.832 210 D CB 0.205 41.001 40.800 -0.007 0.000 0.992 210 D HN 0.275 nan 8.370 nan 0.000 0.502 211 D N 1.440 121.831 120.400 -0.015 0.000 2.317 211 D HA 0.031 4.672 4.640 0.001 0.000 0.252 211 D C 1.004 177.266 176.300 -0.062 0.000 1.174 211 D CA -0.094 53.883 54.000 -0.038 0.000 0.866 211 D CB 1.215 41.997 40.800 -0.030 0.000 1.127 211 D HN -0.096 nan 8.370 nan 0.000 0.467 212 K N 2.853 123.204 120.400 -0.081 0.000 2.148 212 K HA -0.146 4.175 4.320 0.001 0.000 0.204 212 K C 1.730 178.265 176.600 -0.108 0.000 1.050 212 K CA 0.528 56.757 56.287 -0.097 0.000 0.942 212 K CB 0.144 32.573 32.500 -0.119 0.000 0.724 212 K HN 0.338 nan 8.250 nan 0.000 0.446 213 L N 1.051 122.199 121.223 -0.125 0.000 2.044 213 L HA -0.054 4.287 4.340 0.001 0.000 0.205 213 L C 2.208 179.026 176.870 -0.087 0.000 1.075 213 L CA 1.672 56.440 54.840 -0.120 0.000 0.747 213 L CB -0.689 41.244 42.059 -0.210 0.000 0.903 213 L HN 0.085 nan 8.230 nan 0.000 0.435 214 A N -0.993 121.713 122.820 -0.191 0.000 1.883 214 A HA -0.281 4.040 4.320 0.001 0.000 0.217 214 A C 2.206 179.551 177.584 -0.398 0.000 1.186 214 A CA 1.937 53.695 52.037 -0.465 0.000 0.624 214 A CB -0.680 18.143 19.000 -0.295 0.000 0.822 214 A HN 0.644 nan 8.150 nan 0.000 0.444 215 Q N -0.770 118.943 119.800 -0.144 0.000 2.135 215 Q HA -0.130 4.211 4.340 0.001 0.000 0.204 215 Q C 2.361 178.325 176.000 -0.060 0.000 0.981 215 Q CA 1.527 57.297 55.803 -0.055 0.000 0.856 215 Q CB -0.376 28.340 28.738 -0.037 0.000 0.902 215 Q HN 0.711 nan 8.270 nan 0.000 0.425 216 A N -0.338 122.423 122.820 -0.099 0.000 1.929 216 A HA -0.094 4.227 4.320 0.001 0.000 0.216 216 A C 1.566 178.981 177.584 -0.281 0.000 1.176 216 A CA 0.967 52.884 52.037 -0.200 0.000 0.628 216 A CB -0.386 18.450 19.000 -0.273 0.000 0.816 216 A HN 0.331 nan 8.150 nan 0.000 0.444 217 F N -0.650 119.259 119.950 -0.068 0.000 2.619 217 F HA 0.106 4.633 4.527 0.000 0.000 0.293 217 F C 0.888 176.813 175.800 0.208 0.000 1.119 217 F CA 0.274 58.315 58.000 0.067 0.000 1.445 217 F CB -0.068 38.987 39.000 0.092 0.000 1.119 217 F HN 0.269 nan 8.300 nan 0.000 0.573 218 H N 1.219 120.426 119.070 0.228 0.000 3.045 218 H HA 0.089 4.645 4.556 0.001 0.000 0.254 218 H C 0.084 175.473 175.328 0.101 0.000 1.747 218 H CA -0.396 55.750 56.048 0.164 0.000 1.444 218 H CB -0.490 29.354 29.762 0.136 0.000 1.778 218 H HN 0.218 nan 8.280 nan 0.000 0.544 219 N N 0.991 119.816 118.700 0.208 0.000 2.338 219 N HA 0.054 4.795 4.740 0.001 0.000 0.251 219 N C -0.530 175.034 175.510 0.091 0.000 1.199 219 N CA -0.415 52.699 53.050 0.108 0.000 0.879 219 N CB 0.597 39.113 38.487 0.048 0.000 1.159 219 N HN 0.112 nan 8.380 nan 0.000 0.514 220 K N 0.171 120.632 120.400 0.102 0.000 2.422 220 K HA 0.400 4.721 4.320 0.001 0.000 0.251 220 K C -2.129 174.513 176.600 0.070 0.000 0.933 220 K CA -1.935 54.398 56.287 0.077 0.000 0.798 220 K CB 2.368 34.914 32.500 0.076 0.000 1.238 220 K HN -0.252 nan 8.250 nan 0.000 0.428 221 P HA -0.125 nan 4.420 nan 0.000 0.218 221 P C -0.083 177.246 177.300 0.049 0.000 1.148 221 P CA 1.294 64.424 63.100 0.050 0.000 0.822 221 P CB 0.418 32.141 31.700 0.039 0.000 0.784 222 E N -1.548 118.680 120.200 0.047 0.000 2.419 222 E HA 0.134 4.485 4.350 0.001 0.000 0.190 222 E C 1.488 178.116 176.600 0.046 0.000 1.040 222 E CA -0.175 56.252 56.400 0.045 0.000 0.900 222 E CB -0.929 28.795 29.700 0.040 0.000 1.054 222 E HN 0.242 nan 8.360 nan 0.000 0.462 223 I N 0.447 121.044 120.570 0.045 0.000 2.394 223 I HA -0.234 3.936 4.170 0.001 0.000 0.251 223 I C 1.361 177.471 176.117 -0.012 0.000 1.136 223 I CA 1.061 62.383 61.300 0.036 0.000 1.425 223 I CB 0.227 38.267 38.000 0.066 0.000 1.079 223 I HN 0.209 nan 8.210 nan 0.000 0.425 224 L N -0.146 121.052 121.223 -0.042 0.000 2.275 224 L HA -0.213 4.128 4.340 0.001 0.000 0.215 224 L C 2.573 179.436 176.870 -0.012 0.000 1.119 224 L CA 0.624 55.414 54.840 -0.083 0.000 0.790 224 L CB -0.806 41.203 42.059 -0.083 0.000 0.919 224 L HN 0.421 nan 8.230 nan 0.000 0.443 225 C N 0.159 119.487 119.300 0.048 0.000 2.422 225 C HA -0.095 4.365 4.460 0.001 0.000 0.279 225 C C 2.991 178.063 174.990 0.136 0.000 1.305 225 C CA 0.600 59.697 59.018 0.131 0.000 1.757 225 C CB -1.200 26.628 27.740 0.146 0.000 1.962 225 C HN 0.602 nan 8.230 nan 0.000 0.499 226 A N 0.600 123.467 122.820 0.079 0.000 2.209 226 A HA -0.064 4.257 4.320 0.001 0.000 0.212 226 A C 2.055 179.653 177.584 0.024 0.000 1.158 226 A CA 1.785 53.868 52.037 0.077 0.000 0.742 226 A CB -0.798 18.244 19.000 0.070 0.000 0.790 226 A HN 0.582 nan 8.150 nan 0.000 0.472 227 T N -0.881 113.655 114.554 -0.031 0.000 2.699 227 T HA -0.214 4.136 4.350 0.001 0.000 0.268 227 T C 1.752 176.395 174.700 -0.095 0.000 1.036 227 T CA 1.963 64.016 62.100 -0.078 0.000 1.147 227 T CB -0.417 68.390 68.868 -0.103 0.000 0.862 227 T HN 0.662 nan 8.240 nan 0.000 0.446 228 C N -0.579 118.622 119.300 -0.165 0.000 2.406 228 C HA 0.173 4.634 4.460 0.001 0.000 0.343 228 C C 1.219 175.918 174.990 -0.484 0.000 1.397 228 C CA -0.641 58.170 59.018 -0.346 0.000 2.069 228 C CB -0.538 26.952 27.740 -0.416 0.000 2.374 228 C HN 0.529 nan 8.230 nan 0.000 0.545 229 H N 2.809 121.806 119.070 -0.122 0.000 2.998 229 H HA 0.132 4.689 4.556 0.001 0.000 0.241 229 H C 0.452 175.763 175.328 -0.028 0.000 1.852 229 H CA 0.340 56.331 56.048 -0.096 0.000 1.419 229 H CB -0.897 28.861 29.762 -0.007 0.000 1.793 229 H HN 0.743 nan 8.280 nan 0.000 0.553 230 H N -1.061 118.048 119.070 0.065 0.000 2.505 230 H HA 0.358 4.914 4.556 0.001 0.000 0.358 230 H C 0.280 175.633 175.328 0.042 0.000 1.304 230 H CA -0.949 55.122 56.048 0.039 0.000 1.393 230 H CB 1.282 31.046 29.762 0.003 0.000 1.591 230 H HN 0.266 nan 8.280 nan 0.000 0.595 231 R N -0.567 120.059 120.500 0.210 0.000 3.770 231 R HA -0.180 4.161 4.340 0.001 0.000 0.305 231 R C -0.809 175.543 176.300 0.087 0.000 1.184 231 R CA 0.865 57.022 56.100 0.094 0.000 0.823 231 R CB -1.961 28.364 30.300 0.041 0.000 1.285 231 R HN 0.894 nan 8.270 nan 0.000 0.499 232 S N -1.562 114.194 115.700 0.093 0.000 2.607 232 S HA 0.729 5.200 4.470 0.001 0.000 0.273 232 S C -2.817 171.815 174.600 0.053 0.000 1.148 232 S CA -1.604 56.633 58.200 0.062 0.000 0.833 232 S CB 2.592 65.829 63.200 0.062 0.000 1.130 232 S HN -0.094 nan 8.310 nan 0.000 0.470 233 P HA 0.238 nan 4.420 nan 0.000 0.267 233 P C -0.655 176.665 177.300 0.034 0.000 1.200 233 P CA -0.327 62.793 63.100 0.033 0.000 0.772 233 P CB 0.191 31.905 31.700 0.022 0.000 0.855 234 L N 1.655 122.901 121.223 0.037 0.000 2.490 234 L HA 0.255 4.595 4.340 0.001 0.000 0.274 234 L C 0.809 177.692 176.870 0.020 0.000 1.201 234 L CA 0.848 55.710 54.840 0.036 0.000 0.869 234 L CB 0.126 42.211 42.059 0.042 0.000 1.123 234 L HN 0.429 nan 8.230 nan 0.000 0.484 235 S N 1.697 117.403 115.700 0.009 0.000 2.558 235 S HA 0.372 4.843 4.470 0.001 0.000 0.277 235 S C 0.257 174.842 174.600 -0.025 0.000 1.143 235 S CA -0.725 57.469 58.200 -0.009 0.000 0.865 235 S CB 1.209 64.396 63.200 -0.021 0.000 1.102 235 S HN 0.558 nan 8.310 nan 0.000 0.454 236 L N 2.186 123.395 121.223 -0.023 0.000 2.492 236 L HA 0.155 4.496 4.340 0.001 0.000 0.223 236 L C 0.983 177.815 176.870 -0.064 0.000 1.132 236 L CA 0.937 55.759 54.840 -0.030 0.000 0.850 236 L CB -0.184 41.868 42.059 -0.012 0.000 0.966 236 L HN 0.834 nan 8.230 nan 0.000 0.454 237 T N -2.298 112.212 114.554 -0.074 0.000 3.514 237 T HA 0.369 4.720 4.350 0.001 0.000 0.259 237 T C -2.214 172.426 174.700 -0.099 0.000 1.466 237 T CA -1.448 60.600 62.100 -0.087 0.000 1.562 237 T CB 0.231 69.070 68.868 -0.050 0.000 0.924 237 T HN -0.111 nan 8.240 nan 0.000 0.678 238 P HA 0.368 nan 4.420 nan 0.000 0.272 238 P C -2.439 174.814 177.300 -0.077 0.000 1.240 238 P CA -1.108 61.910 63.100 -0.138 0.000 0.791 238 P CB -0.164 31.368 31.700 -0.279 0.000 0.978 239 P HA 0.137 nan 4.420 nan 0.000 0.270 239 P C -0.078 177.256 177.300 0.056 0.000 1.223 239 P CA 0.016 63.127 63.100 0.019 0.000 0.785 239 P CB 0.438 32.155 31.700 0.027 0.000 0.923 240 K N 0.477 120.910 120.400 0.055 0.000 2.319 240 K HA 0.053 4.373 4.320 0.001 0.000 0.265 240 K C 1.259 177.908 176.600 0.081 0.000 1.000 240 K CA -0.358 55.979 56.287 0.084 0.000 0.943 240 K CB 0.125 32.665 32.500 0.067 0.000 0.950 240 K HN 0.457 nan 8.250 nan 0.000 0.485 241 C N 1.424 120.769 119.300 0.075 0.000 2.403 241 C HA -0.123 4.338 4.460 0.001 0.000 0.277 241 C C 2.394 177.411 174.990 0.045 0.000 1.248 241 C CA 1.157 60.188 59.018 0.022 0.000 1.762 241 C CB -1.265 26.354 27.740 -0.202 0.000 2.014 241 C HN 1.067 nan 8.230 nan 0.000 0.486 242 G N -0.558 108.252 108.800 0.018 0.000 2.625 242 G HA2 -0.109 3.851 3.960 0.001 0.000 0.214 242 G HA3 -0.109 3.851 3.960 0.001 0.000 0.214 242 G C 1.733 176.643 174.900 0.016 0.000 1.132 242 G CA 0.996 46.107 45.100 0.019 0.000 0.782 242 G HN 0.536 nan 8.290 nan 0.000 0.538 243 S N -1.062 114.648 115.700 0.018 0.000 2.402 243 S HA -0.088 4.382 4.470 0.001 0.000 0.229 243 S C 2.132 176.712 174.600 -0.033 0.000 1.021 243 S CA 1.209 59.409 58.200 -0.001 0.000 0.974 243 S CB -0.172 63.033 63.200 0.008 0.000 0.800 243 S HN 0.494 nan 8.310 nan 0.000 0.484 244 C N 0.004 119.267 119.300 -0.061 0.000 2.820 244 C HA 0.359 4.820 4.460 0.001 0.000 0.323 244 C C 0.511 175.316 174.990 -0.308 0.000 1.279 244 C CA -0.639 58.269 59.018 -0.184 0.000 1.790 244 C CB -0.592 27.004 27.740 -0.240 0.000 2.328 244 C HN 0.492 nan 8.230 nan 0.000 0.579 245 H N 2.140 121.172 119.070 -0.063 0.000 2.556 245 H HA 0.274 4.831 4.556 0.002 0.000 0.310 245 H C 0.196 175.476 175.328 -0.080 0.000 1.057 245 H CA 0.304 56.300 56.048 -0.087 0.000 1.264 245 H CB 1.053 30.724 29.762 -0.150 0.000 1.404 245 H HN 0.367 nan 8.280 nan 0.000 0.462 246 T N -0.480 114.084 114.554 0.016 0.000 2.868 246 T HA 0.061 4.412 4.350 0.001 0.000 0.292 246 T C 1.493 176.195 174.700 0.003 0.000 1.028 246 T CA -0.922 61.178 62.100 0.001 0.000 1.059 246 T CB 2.020 70.882 68.868 -0.011 0.000 0.991 246 T HN 0.578 nan 8.240 nan 0.000 0.531 247 K N 0.324 120.723 120.400 -0.001 0.000 2.097 247 K HA -0.076 4.245 4.320 0.001 0.000 0.206 247 K C 0.125 176.722 176.600 -0.006 0.000 1.049 247 K CA 1.136 57.421 56.287 -0.004 0.000 0.933 247 K CB 0.081 32.582 32.500 0.002 0.000 0.717 247 K HN 0.721 nan 8.250 nan 0.000 0.442 248 E N 0.322 120.520 120.200 -0.003 0.000 2.227 248 E HA 0.277 4.628 4.350 0.001 0.000 0.268 248 E C -0.567 176.031 176.600 -0.002 0.000 0.990 248 E CA -0.599 55.799 56.400 -0.003 0.000 0.856 248 E CB 1.525 31.223 29.700 -0.003 0.000 1.159 248 E HN 0.095 nan 8.360 nan 0.000 0.401 249 I N 1.840 122.409 120.570 -0.001 0.000 2.906 249 I HA -0.135 4.036 4.170 0.001 0.000 0.302 249 I C 0.276 176.391 176.117 -0.004 0.000 1.220 249 I CA 0.672 61.972 61.300 -0.000 0.000 1.441 249 I CB 0.187 38.187 38.000 0.000 0.000 1.336 249 I HN 0.400 nan 8.210 nan 0.000 0.565 250 D N 7.531 127.927 120.400 -0.007 0.000 2.411 250 D HA 0.072 4.713 4.640 0.001 0.000 0.225 250 D C 0.897 177.190 176.300 -0.013 0.000 1.156 250 D CA -0.182 53.810 54.000 -0.013 0.000 0.874 250 D CB 0.820 41.606 40.800 -0.022 0.000 1.034 250 D HN 0.361 nan 8.370 nan 0.000 0.502 251 K N 2.293 122.686 120.400 -0.011 0.000 2.280 251 K HA -0.106 4.215 4.320 0.001 0.000 0.202 251 K C 1.424 178.016 176.600 -0.013 0.000 1.047 251 K CA 0.825 57.106 56.287 -0.010 0.000 0.942 251 K CB 0.180 32.675 32.500 -0.008 0.000 0.739 251 K HN 0.391 nan 8.250 nan 0.000 0.457 252 A N 1.252 124.062 122.820 -0.016 0.000 2.123 252 A HA -0.013 4.308 4.320 0.001 0.000 0.214 252 A C 0.730 178.300 177.584 -0.022 0.000 1.152 252 A CA 0.591 52.617 52.037 -0.018 0.000 0.728 252 A CB 0.170 19.159 19.000 -0.020 0.000 0.814 252 A HN 0.172 nan 8.150 nan 0.000 0.464 253 N N -0.206 118.480 118.700 -0.024 0.000 2.723 253 N HA 0.158 4.899 4.740 0.001 0.000 0.290 253 N C -2.459 173.039 175.510 -0.020 0.000 1.882 253 N CA -0.812 52.221 53.050 -0.028 0.000 0.851 253 N CB 1.170 39.631 38.487 -0.043 0.000 1.234 253 N HN 0.217 nan 8.380 nan 0.000 0.491 254 P HA -0.019 nan 4.420 nan 0.000 0.226 254 P C 1.265 178.561 177.300 -0.006 0.000 1.153 254 P CA 0.798 63.893 63.100 -0.009 0.000 0.777 254 P CB 0.270 31.964 31.700 -0.009 0.000 0.794 255 G N -0.522 108.272 108.800 -0.010 0.000 2.985 255 G HA2 -0.061 3.900 3.960 0.001 0.000 0.209 255 G HA3 -0.061 3.900 3.960 0.001 0.000 0.209 255 G C 0.820 175.721 174.900 0.001 0.000 1.165 255 G CA -0.276 44.819 45.100 -0.008 0.000 0.776 255 G HN 0.211 nan 8.290 nan 0.000 0.541 256 R N 1.367 121.869 120.500 0.003 0.000 2.221 256 R HA 0.327 4.667 4.340 0.001 0.000 0.327 256 R C -2.299 174.049 176.300 0.081 0.000 1.033 256 R CA -1.672 54.446 56.100 0.031 0.000 0.887 256 R CB 0.986 31.268 30.300 -0.030 0.000 1.057 256 R HN -0.000 nan 8.270 nan 0.000 0.455 257 P HA -0.026 nan 4.420 nan 0.000 0.269 257 P C -0.821 176.550 177.300 0.119 0.000 1.215 257 P CA -0.288 62.855 63.100 0.073 0.000 0.780 257 P CB 0.441 32.134 31.700 -0.012 0.000 0.898 258 N N 1.995 120.712 118.700 0.028 0.000 2.294 258 N HA -0.020 4.721 4.740 0.001 0.000 0.248 258 N C 0.807 176.272 175.510 -0.075 0.000 1.300 258 N CA -0.356 52.700 53.050 0.009 0.000 0.925 258 N CB -0.281 38.200 38.487 -0.010 0.000 1.188 258 N HN 0.202 nan 8.380 nan 0.000 0.512 259 L N -0.171 120.998 121.223 -0.091 0.000 2.056 259 L HA 0.076 4.417 4.340 0.001 0.000 0.207 259 L C 2.427 179.114 176.870 -0.305 0.000 1.078 259 L CA 1.523 56.223 54.840 -0.234 0.000 0.749 259 L CB -0.775 41.195 42.059 -0.148 0.000 0.901 259 L HN 0.797 nan 8.230 nan 0.000 0.433 260 M N -1.132 118.375 119.600 -0.156 0.000 2.159 260 M HA -0.158 4.322 4.480 0.001 0.000 0.263 260 M C 2.077 178.201 176.300 -0.293 0.000 1.063 260 M CA 1.873 57.052 55.300 -0.202 0.000 1.110 260 M CB -0.125 32.359 32.600 -0.193 0.000 1.374 260 M HN 0.342 nan 8.290 nan 0.000 0.411 261 A N 0.193 122.905 122.820 -0.179 0.000 1.969 261 A HA 0.001 4.322 4.320 0.001 0.000 0.218 261 A C 2.270 179.759 177.584 -0.159 0.000 1.169 261 A CA 1.622 53.596 52.037 -0.105 0.000 0.635 261 A CB -0.996 17.974 19.000 -0.050 0.000 0.810 261 A HN 0.651 nan 8.150 nan 0.000 0.445 262 A N -0.872 121.755 122.820 -0.321 0.000 1.858 262 A HA -0.121 4.199 4.320 0.001 0.000 0.216 262 A C 2.101 179.473 177.584 -0.354 0.000 1.190 262 A CA 1.560 53.302 52.037 -0.492 0.000 0.617 262 A CB -0.938 17.480 19.000 -0.969 0.000 0.827 262 A HN 0.629 nan 8.150 nan 0.000 0.443 263 Y N -0.837 119.303 120.300 -0.267 0.000 2.114 263 Y HA -0.283 4.268 4.550 0.002 0.000 0.284 263 Y C 2.609 178.438 175.900 -0.118 0.000 1.143 263 Y CA 1.843 59.803 58.100 -0.233 0.000 1.135 263 Y CB -0.541 37.778 38.460 -0.235 0.000 0.980 263 Y HN 0.478 nan 8.280 nan 0.000 0.499 264 H N -0.445 118.637 119.070 0.020 0.000 2.293 264 H HA -0.173 4.383 4.556 0.001 0.000 0.300 264 H C 2.234 177.518 175.328 -0.073 0.000 1.082 264 H CA 1.276 57.305 56.048 -0.032 0.000 1.308 264 H CB -0.236 29.521 29.762 -0.008 0.000 1.375 264 H HN 0.245 nan 8.280 nan 0.000 0.495 265 L N 0.426 121.683 121.223 0.056 0.000 2.083 265 L HA -0.226 4.114 4.340 0.001 0.000 0.209 265 L C 2.717 179.556 176.870 -0.052 0.000 1.083 265 L CA 1.197 56.032 54.840 -0.009 0.000 0.752 265 L CB -0.304 41.739 42.059 -0.026 0.000 0.899 265 L HN 0.357 nan 8.230 nan 0.000 0.433 266 Q N -0.762 118.986 119.800 -0.087 0.000 2.020 266 Q HA -0.184 4.156 4.340 0.001 0.000 0.198 266 Q C 2.521 178.418 176.000 -0.171 0.000 0.974 266 Q CA 2.049 57.777 55.803 -0.125 0.000 0.829 266 Q CB -0.008 28.627 28.738 -0.172 0.000 0.894 266 Q HN 0.592 nan 8.270 nan 0.000 0.433 267 C N 0.195 119.368 119.300 -0.211 0.000 2.436 267 C HA -0.108 4.353 4.460 0.001 0.000 0.277 267 C C 2.617 177.321 174.990 -0.476 0.000 1.241 267 C CA 0.704 59.496 59.018 -0.377 0.000 1.721 267 C CB -0.957 26.576 27.740 -0.344 0.000 2.043 267 C HN 0.587 nan 8.230 nan 0.000 0.472 268 M N 1.282 120.737 119.600 -0.242 0.000 2.296 268 M HA 0.006 4.487 4.480 0.001 0.000 0.265 268 M C 2.383 178.639 176.300 -0.073 0.000 1.064 268 M CA 1.712 56.928 55.300 -0.140 0.000 1.109 268 M CB -0.726 31.828 32.600 -0.076 0.000 1.396 268 M HN 0.611 nan 8.290 nan 0.000 0.430 269 G N -0.245 108.510 108.800 -0.076 0.000 2.402 269 G HA2 -0.235 3.725 3.960 0.001 0.000 0.216 269 G HA3 -0.235 3.725 3.960 0.001 0.000 0.216 269 G C 1.693 176.586 174.900 -0.013 0.000 1.162 269 G CA 0.985 46.065 45.100 -0.033 0.000 0.777 269 G HN 0.542 nan 8.290 nan 0.000 0.539 270 C N 0.176 119.450 119.300 -0.044 0.000 2.446 270 C HA 0.044 4.504 4.460 0.001 0.000 0.277 270 C C 2.528 177.585 174.990 0.111 0.000 1.275 270 C CA 1.288 60.316 59.018 0.017 0.000 1.727 270 C CB -1.345 26.401 27.740 0.009 0.000 2.010 270 C HN 0.634 nan 8.230 nan 0.000 0.486 271 H N 0.209 119.291 119.070 0.021 0.000 2.352 271 H HA -0.184 4.373 4.556 0.001 0.000 0.299 271 H C 2.357 177.688 175.328 0.005 0.000 1.097 271 H CA 1.844 57.902 56.048 0.016 0.000 1.311 271 H CB -0.082 29.686 29.762 0.009 0.000 1.377 271 H HN 0.541 nan 8.280 nan 0.000 0.504 272 K N 0.889 121.366 120.400 0.128 0.000 2.103 272 K HA -0.093 4.228 4.320 0.001 0.000 0.204 272 K C 2.496 179.127 176.600 0.053 0.000 1.052 272 K CA 1.100 57.427 56.287 0.066 0.000 0.945 272 K CB -0.158 32.366 32.500 0.040 0.000 0.722 272 K HN 0.271 nan 8.250 nan 0.000 0.443 273 G N 1.849 110.682 108.800 0.056 0.000 2.442 273 G HA2 -0.233 3.727 3.960 0.001 0.000 0.219 273 G HA3 -0.233 3.727 3.960 0.001 0.000 0.219 273 G C 1.360 176.292 174.900 0.053 0.000 1.141 273 G CA 1.182 46.312 45.100 0.051 0.000 0.763 273 G HN 0.545 nan 8.290 nan 0.000 0.554 274 M N -1.071 118.566 119.600 0.062 0.000 2.576 274 M HA 0.347 4.827 4.480 0.001 0.000 0.322 274 M C -0.571 175.748 176.300 0.032 0.000 1.184 274 M CA -0.135 55.195 55.300 0.050 0.000 0.967 274 M CB 0.321 32.956 32.600 0.059 0.000 1.372 274 M HN -0.104 nan 8.290 nan 0.000 0.509 275 D N 1.102 121.519 120.400 0.029 0.000 2.697 275 D HA -0.113 4.528 4.640 0.001 0.000 0.238 275 D C -0.594 175.700 176.300 -0.011 0.000 1.152 275 D CA 0.358 54.364 54.000 0.011 0.000 0.666 275 D CB -1.561 39.242 40.800 0.006 0.000 1.037 275 D HN 0.342 nan 8.370 nan 0.000 0.423 276 V N 0.559 120.461 119.914 -0.020 0.000 2.479 276 V HA 0.232 4.353 4.120 0.001 0.000 0.281 276 V C 1.858 177.895 176.094 -0.093 0.000 1.031 276 V CA 0.676 62.922 62.300 -0.089 0.000 1.038 276 V CB 1.358 33.055 31.823 -0.210 0.000 0.981 276 V HN 0.460 nan 8.190 nan 0.000 0.478 277 A N 6.206 128.974 122.820 -0.087 0.000 1.897 277 A HA 0.076 4.396 4.320 0.001 0.000 0.215 277 A C 1.089 178.625 177.584 -0.081 0.000 1.181 277 A CA 1.029 53.026 52.037 -0.068 0.000 0.620 277 A CB 0.081 19.049 19.000 -0.054 0.000 0.821 277 A HN 0.642 nan 8.150 nan 0.000 0.443 278 R N -0.458 119.975 120.500 -0.112 0.000 2.621 278 R HA 0.422 4.763 4.340 0.001 0.000 0.284 278 R C -3.206 172.988 176.300 -0.177 0.000 0.998 278 R CA -1.946 54.087 56.100 -0.111 0.000 0.895 278 R CB 0.964 31.218 30.300 -0.078 0.000 1.195 278 R HN 0.193 nan 8.270 nan 0.000 0.450 279 P HA 0.306 nan 4.420 nan 0.000 0.280 279 P C -0.410 176.848 177.300 -0.070 0.000 1.244 279 P CA -0.476 62.568 63.100 -0.094 0.000 0.784 279 P CB 1.116 32.782 31.700 -0.055 0.000 0.913 280 R N 1.359 121.829 120.500 -0.049 0.000 2.707 280 R HA 0.072 4.412 4.340 0.001 0.000 0.270 280 R C 0.966 177.249 176.300 -0.029 0.000 1.083 280 R CA -0.423 55.660 56.100 -0.029 0.000 1.182 280 R CB 0.120 30.403 30.300 -0.030 0.000 1.084 280 R HN 0.429 nan 8.270 nan 0.000 0.528 281 D N 0.251 120.635 120.400 -0.027 0.000 2.350 281 D HA -0.101 4.540 4.640 0.001 0.000 0.216 281 D C 1.369 177.615 176.300 -0.090 0.000 0.968 281 D CA 1.401 55.363 54.000 -0.064 0.000 0.894 281 D CB -0.072 40.693 40.800 -0.060 0.000 0.909 281 D HN 0.635 nan 8.370 nan 0.000 0.520 282 T N -2.454 112.065 114.554 -0.059 0.000 3.107 282 T HA 0.011 4.361 4.350 0.001 0.000 0.249 282 T C 0.567 175.237 174.700 -0.051 0.000 1.096 282 T CA -0.221 61.850 62.100 -0.049 0.000 1.012 282 T CB 0.172 69.024 68.868 -0.026 0.000 0.977 282 T HN -0.185 nan 8.240 nan 0.000 0.527 283 D N 1.594 121.953 120.400 -0.068 0.000 2.845 283 D HA 0.243 4.883 4.640 0.001 0.000 0.235 283 D C 1.130 177.355 176.300 -0.125 0.000 1.158 283 D CA -0.315 53.642 54.000 -0.071 0.000 0.990 283 D CB -0.235 40.528 40.800 -0.063 0.000 1.094 283 D HN 0.415 nan 8.370 nan 0.000 0.486 284 C N -0.129 119.099 119.300 -0.120 0.000 2.398 284 C HA -0.186 4.275 4.460 0.001 0.000 0.276 284 C C 2.666 177.485 174.990 -0.284 0.000 1.222 284 C CA 1.434 60.322 59.018 -0.215 0.000 1.746 284 C CB -1.334 26.382 27.740 -0.039 0.000 2.039 284 C HN 0.539 nan 8.230 nan 0.000 0.470 285 T N -1.896 112.618 114.554 -0.066 0.000 3.118 285 T HA -0.061 4.290 4.350 0.001 0.000 0.260 285 T C 1.285 175.953 174.700 -0.052 0.000 1.139 285 T CA 1.578 63.684 62.100 0.010 0.000 1.085 285 T CB -0.632 68.300 68.868 0.106 0.000 0.934 285 T HN 0.533 nan 8.240 nan 0.000 0.518 286 T N 0.753 115.245 114.554 -0.103 0.000 2.904 286 T HA -0.013 4.338 4.350 0.001 0.000 0.267 286 T C 2.011 176.642 174.700 -0.114 0.000 1.059 286 T CA 0.954 63.005 62.100 -0.081 0.000 1.137 286 T CB -0.517 68.309 68.868 -0.071 0.000 0.879 286 T HN 0.533 nan 8.240 nan 0.000 0.467 287 C N 0.765 119.907 119.300 -0.264 0.000 2.551 287 C HA 0.162 4.622 4.460 0.001 0.000 0.277 287 C C 0.406 175.242 174.990 -0.257 0.000 1.349 287 C CA -0.184 58.661 59.018 -0.289 0.000 1.750 287 C CB -0.738 26.746 27.740 -0.426 0.000 2.058 287 C HN 0.752 nan 8.230 nan 0.000 0.518 288 H N -1.854 117.149 119.070 -0.112 0.000 3.224 288 H HA 0.450 5.007 4.556 0.001 0.000 0.331 288 H C -0.975 174.363 175.328 0.017 0.000 1.002 288 H CA -0.907 55.093 56.048 -0.080 0.000 1.473 288 H CB -0.106 29.565 29.762 -0.152 0.000 1.830 288 H HN -0.207 nan 8.280 nan 0.000 0.485 289 K N 1.821 122.353 120.400 0.219 0.000 2.414 289 K HA 0.416 4.737 4.320 0.001 0.000 0.272 289 K C 0.658 177.470 176.600 0.354 0.000 0.993 289 K CA 0.171 56.593 56.287 0.226 0.000 0.964 289 K CB 0.546 33.123 32.500 0.129 0.000 0.925 289 K HN 0.866 nan 8.250 nan 0.000 0.487 290 A N 1.641 124.647 122.820 0.311 0.000 2.565 290 A HA 0.285 4.605 4.320 0.001 0.000 0.237 290 A C 0.349 177.965 177.584 0.054 0.000 1.053 290 A CA 0.274 52.403 52.037 0.154 0.000 0.755 290 A CB -0.106 18.931 19.000 0.061 0.000 0.980 290 A HN 0.714 nan 8.150 nan 0.000 0.506 291 A N 4.061 126.855 122.820 -0.044 0.000 2.440 291 A HA 0.532 4.853 4.320 0.001 0.000 0.251 291 A C -1.849 175.718 177.584 -0.027 0.000 1.089 291 A CA -1.049 50.972 52.037 -0.026 0.000 0.779 291 A CB -0.756 18.210 19.000 -0.058 0.000 1.022 291 A HN 0.733 nan 8.150 nan 0.000 0.492 292 P HA 0.449 nan 4.420 nan 0.000 0.261 292 P C 0.123 177.411 177.300 -0.019 0.000 1.183 292 P CA 0.979 64.074 63.100 -0.008 0.000 0.761 292 P CB 0.368 32.068 31.700 -0.000 0.000 0.785 293 K N 0.000 120.388 120.400 -0.021 0.000 2.780 293 K HA 0.000 4.321 4.320 0.001 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