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_A 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 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 A N 1.014 123.835 122.820 0.000 0.000 2.331 2 A HA 0.651 4.926 4.320 -0.074 0.000 0.283 2 A C 0.185 177.769 177.584 -0.000 0.000 1.142 2 A CA -0.344 51.694 52.037 0.001 0.000 0.812 2 A CB -0.184 18.817 19.000 0.002 0.000 1.074 2 A HN 0.683 nan 8.150 nan 0.000 0.497 3 L N 1.070 122.293 121.223 -0.000 0.000 2.476 3 L HA 0.139 4.435 4.340 -0.074 0.000 0.264 3 L C 1.177 178.047 176.870 -0.000 0.000 1.224 3 L CA -0.189 54.650 54.840 -0.002 0.000 0.821 3 L CB 0.282 42.340 42.059 -0.002 0.000 1.101 3 L HN 0.843 nan 8.230 nan 0.000 0.488 4 E N 2.698 122.897 120.200 -0.001 0.000 2.415 4 E HA 0.094 4.400 4.350 -0.074 0.000 0.263 4 E C -2.244 174.359 176.600 0.006 0.000 0.995 4 E CA -1.548 54.852 56.400 0.001 0.000 0.915 4 E CB 0.727 30.427 29.700 -0.000 0.000 0.951 4 E HN 0.216 nan 8.360 nan 0.000 0.449 5 P HA 0.024 nan 4.420 nan 0.000 0.275 5 P C -0.582 176.727 177.300 0.015 0.000 1.228 5 P CA -0.310 62.794 63.100 0.007 0.000 0.786 5 P CB 0.768 32.470 31.700 0.003 0.000 0.927 6 T N -1.603 112.963 114.554 0.019 0.000 2.904 6 T HA 0.152 4.457 4.350 -0.074 0.000 0.290 6 T C 0.776 175.493 174.700 0.028 0.000 1.018 6 T CA -0.398 61.725 62.100 0.037 0.000 1.075 6 T CB 0.421 69.320 68.868 0.051 0.000 0.986 6 T HN 0.185 nan 8.240 nan 0.000 0.523 7 D N 1.057 121.480 120.400 0.039 0.000 2.178 7 D HA -0.080 4.516 4.640 -0.074 0.000 0.202 7 D C 2.378 178.696 176.300 0.029 0.000 0.974 7 D CA 1.616 55.634 54.000 0.031 0.000 0.841 7 D CB -0.356 40.464 40.800 0.034 0.000 0.953 7 D HN 0.750 nan 8.370 nan 0.000 0.478 8 S N -0.917 114.811 115.700 0.046 0.000 2.428 8 S HA 0.091 4.516 4.470 -0.074 0.000 0.230 8 S C 1.935 176.528 174.600 -0.011 0.000 1.014 8 S CA 0.995 59.216 58.200 0.035 0.000 0.957 8 S CB -0.006 63.247 63.200 0.088 0.000 0.784 8 S HN 0.330 nan 8.310 nan 0.000 0.499 9 G N 1.055 109.840 108.800 -0.025 0.000 2.176 9 G HA2 -0.101 3.814 3.960 -0.074 0.000 0.253 9 G HA3 -0.101 3.814 3.960 -0.074 0.000 0.253 9 G C 0.272 175.120 174.900 -0.087 0.000 0.979 9 G CA 0.024 45.096 45.100 -0.045 0.000 0.641 9 G HN 1.248 nan 8.290 nan 0.000 0.530 10 A N 0.732 123.457 122.820 -0.159 0.000 2.466 10 A HA 0.621 4.897 4.320 -0.074 0.000 0.238 10 A C -1.285 176.188 177.584 -0.184 0.000 1.074 10 A CA -0.244 51.620 52.037 -0.288 0.000 0.774 10 A CB 0.074 18.573 19.000 -0.836 0.000 1.015 10 A HN 0.226 nan 8.150 nan 0.000 0.498 11 P HA 0.111 nan 4.420 nan 0.000 0.269 11 P C 0.910 178.204 177.300 -0.010 0.000 1.209 11 P CA 0.007 63.082 63.100 -0.042 0.000 0.776 11 P CB 0.884 32.581 31.700 -0.004 0.000 0.876 12 S N 1.594 117.302 115.700 0.013 0.000 2.368 12 S HA 0.004 4.429 4.470 -0.074 0.000 0.225 12 S C 0.676 175.304 174.600 0.046 0.000 1.030 12 S CA 1.298 59.519 58.200 0.035 0.000 0.999 12 S CB -0.395 62.815 63.200 0.016 0.000 0.844 12 S HN 0.654 nan 8.310 nan 0.000 0.459 13 A N -0.063 122.779 122.820 0.037 0.000 2.475 13 A HA 0.759 5.035 4.320 -0.074 0.000 0.301 13 A C -1.266 176.356 177.584 0.063 0.000 1.059 13 A CA -0.680 51.378 52.037 0.035 0.000 0.710 13 A CB 1.162 20.162 19.000 0.001 0.000 1.288 13 A HN 0.379 nan 8.150 nan 0.000 0.408 14 I N 1.871 122.500 120.570 0.098 0.000 2.478 14 I HA 0.315 4.441 4.170 -0.074 0.000 0.287 14 I C -0.718 175.433 176.117 0.057 0.000 1.042 14 I CA -0.941 60.425 61.300 0.109 0.000 1.067 14 I CB 2.202 40.315 38.000 0.188 0.000 1.233 14 I HN 0.344 nan 8.210 nan 0.000 0.431 15 V N 6.756 126.676 119.914 0.010 0.000 2.455 15 V HA 0.287 4.363 4.120 -0.074 0.000 0.273 15 V C 0.307 176.289 176.094 -0.188 0.000 1.045 15 V CA -0.051 62.157 62.300 -0.153 0.000 0.976 15 V CB 0.831 32.510 31.823 -0.238 0.000 0.993 15 V HN 0.628 nan 8.190 nan 0.000 0.475 16 M N 5.961 125.401 119.600 -0.267 0.000 2.149 16 M HA 0.541 4.977 4.480 -0.074 0.000 0.342 16 M C -1.012 175.116 176.300 -0.288 0.000 1.068 16 M CA 0.071 55.269 55.300 -0.169 0.000 0.991 16 M CB 1.138 33.663 32.600 -0.126 0.000 1.596 16 M HN 0.430 nan 8.290 nan 0.000 0.439 17 F N 3.122 123.081 119.950 0.015 0.000 2.497 17 F HA 0.532 5.017 4.527 -0.069 0.000 0.331 17 F C -1.685 174.134 175.800 0.032 0.000 1.060 17 F CA -2.021 55.997 58.000 0.029 0.000 0.989 17 F CB 0.988 40.002 39.000 0.024 0.000 1.245 17 F HN 0.383 nan 8.300 nan 0.000 0.486 18 P HA 0.103 nan 4.420 nan 0.000 0.244 18 P C -0.680 176.699 177.300 0.132 0.000 1.769 18 P CA 0.186 63.383 63.100 0.162 0.000 1.102 18 P CB 0.089 31.876 31.700 0.145 0.000 1.937 19 V N 2.863 122.847 119.914 0.118 0.000 2.508 19 V HA 0.551 4.627 4.120 -0.074 0.000 0.281 19 V C 1.155 177.283 176.094 0.056 0.000 1.041 19 V CA 0.640 62.987 62.300 0.078 0.000 1.016 19 V CB 0.689 32.555 31.823 0.071 0.000 0.984 19 V HN 0.697 nan 8.190 nan 0.000 0.478 20 G N 3.411 112.235 108.800 0.040 0.000 2.649 20 G HA2 0.501 4.417 3.960 -0.074 0.000 0.290 20 G HA3 0.501 4.417 3.960 -0.074 0.000 0.290 20 G C -0.133 174.779 174.900 0.021 0.000 1.426 20 G CA -0.249 44.871 45.100 0.034 0.000 0.794 20 G HN 0.407 nan 8.290 nan 0.000 0.483 21 E N -0.431 119.781 120.200 0.020 0.000 2.460 21 E HA 0.068 4.373 4.350 -0.074 0.000 0.200 21 E C 0.359 176.968 176.600 0.015 0.000 1.011 21 E CA 0.226 56.633 56.400 0.012 0.000 0.912 21 E CB 0.355 30.061 29.700 0.009 0.000 0.953 21 E HN 0.375 nan 8.360 nan 0.000 0.494 22 K N 2.294 122.707 120.400 0.022 0.000 2.368 22 K HA 0.167 4.442 4.320 -0.074 0.000 0.282 22 K C -2.363 174.248 176.600 0.017 0.000 1.035 22 K CA -1.442 54.858 56.287 0.021 0.000 0.973 22 K CB 0.059 32.575 32.500 0.026 0.000 0.957 22 K HN -0.129 nan 8.250 nan 0.000 0.474 23 P HA -0.058 nan 4.420 nan 0.000 0.265 23 P C -0.455 176.854 177.300 0.014 0.000 1.187 23 P CA 0.217 63.323 63.100 0.010 0.000 0.766 23 P CB 0.345 32.050 31.700 0.007 0.000 0.820 24 N N 3.073 121.781 118.700 0.014 0.000 2.703 24 N HA 0.165 4.860 4.740 -0.074 0.000 0.283 24 N C -1.923 173.597 175.510 0.016 0.000 1.851 24 N CA -1.936 51.126 53.050 0.019 0.000 0.826 24 N CB 0.365 38.870 38.487 0.029 0.000 1.239 24 N HN 0.121 nan 8.380 nan 0.000 0.495 25 P HA -0.060 nan 4.420 nan 0.000 0.221 25 P C 0.545 177.853 177.300 0.013 0.000 1.150 25 P CA 0.975 64.081 63.100 0.009 0.000 0.800 25 P CB 0.533 32.238 31.700 0.007 0.000 0.787 26 K N -0.868 119.542 120.400 0.017 0.000 2.404 26 K HA 0.239 4.514 4.320 -0.074 0.000 0.194 26 K C 0.883 177.499 176.600 0.026 0.000 1.023 26 K CA 0.421 56.719 56.287 0.019 0.000 1.094 26 K CB -0.320 32.190 32.500 0.017 0.000 0.841 26 K HN 0.095 nan 8.250 nan 0.000 0.523 27 G N 1.634 110.452 108.800 0.031 0.000 2.295 27 G HA2 -0.310 3.605 3.960 -0.074 0.000 0.287 27 G HA3 -0.310 3.605 3.960 -0.074 0.000 0.287 27 G C 0.054 174.980 174.900 0.043 0.000 1.055 27 G CA 0.168 45.294 45.100 0.044 0.000 0.922 27 G HN 0.384 nan 8.290 nan 0.000 0.503 28 A N -0.272 122.569 122.820 0.036 0.000 2.475 28 A HA 0.865 5.141 4.320 -0.074 0.000 0.293 28 A C 0.878 178.484 177.584 0.036 0.000 1.252 28 A CA 1.233 53.288 52.037 0.030 0.000 0.920 28 A CB -0.098 18.916 19.000 0.025 0.000 1.125 28 A HN 2.384 nan 8.150 nan 0.000 0.528 29 A N 3.412 126.252 122.820 0.033 0.000 2.549 29 A HA 0.583 4.858 4.320 -0.074 0.000 0.291 29 A C -0.392 177.200 177.584 0.014 0.000 1.034 29 A CA -0.813 51.246 52.037 0.037 0.000 0.655 29 A CB 0.343 19.387 19.000 0.073 0.000 1.299 29 A HN 0.606 nan 8.150 nan 0.000 0.427 30 M N 1.039 120.630 119.600 -0.016 0.000 2.207 30 M HA 0.199 4.635 4.480 -0.074 0.000 0.311 30 M C 0.536 176.860 176.300 0.040 0.000 1.127 30 M CA 0.384 55.635 55.300 -0.082 0.000 1.181 30 M CB -0.328 32.051 32.600 -0.367 0.000 1.409 30 M HN 0.684 nan 8.290 nan 0.000 0.461 31 K N 1.395 121.830 120.400 0.058 0.000 2.489 31 K HA 0.086 4.362 4.320 -0.074 0.000 0.278 31 K C -2.251 174.443 176.600 0.157 0.000 1.000 31 K CA -1.012 55.334 56.287 0.098 0.000 1.012 31 K CB -0.462 32.088 32.500 0.084 0.000 0.903 31 K HN 0.307 nan 8.250 nan 0.000 0.485 32 P HA -0.056 nan 4.420 nan 0.000 0.269 32 P C -0.758 176.453 177.300 -0.149 0.000 1.217 32 P CA -0.190 62.828 63.100 -0.135 0.000 0.783 32 P CB 0.501 31.909 31.700 -0.487 0.000 0.898 33 V N 2.672 122.449 119.914 -0.229 0.000 2.394 33 V HA 0.165 4.240 4.120 -0.074 0.000 0.282 33 V C 0.146 176.144 176.094 -0.161 0.000 1.031 33 V CA -0.502 61.659 62.300 -0.232 0.000 0.881 33 V CB 1.654 33.289 31.823 -0.313 0.000 0.982 33 V HN 0.193 nan 8.190 nan 0.000 0.451 34 V N 6.155 126.007 119.914 -0.103 0.000 2.348 34 V HA 0.310 4.386 4.120 -0.074 0.000 0.270 34 V C -0.324 175.787 176.094 0.029 0.000 1.037 34 V CA -0.337 61.937 62.300 -0.044 0.000 0.872 34 V CB 0.835 32.627 31.823 -0.052 0.000 1.002 34 V HN 0.688 nan 8.190 nan 0.000 0.464 35 F N 5.377 125.278 119.950 -0.082 0.000 2.405 35 F HA 0.457 4.943 4.527 -0.067 0.000 0.355 35 F C 0.536 176.342 175.800 0.010 0.000 1.121 35 F CA -0.639 57.321 58.000 -0.066 0.000 1.112 35 F CB 0.915 39.850 39.000 -0.109 0.000 1.126 35 F HN 0.452 nan 8.300 nan 0.000 0.481 36 N N 5.414 123.778 118.700 -0.560 0.000 2.602 36 N HA -0.014 4.681 4.740 -0.074 0.000 0.238 36 N C 1.125 176.308 175.510 -0.545 0.000 1.084 36 N CA 0.266 53.095 53.050 -0.368 0.000 0.952 36 N CB -0.215 38.162 38.487 -0.182 0.000 1.244 36 N HN 0.793 nan 8.380 nan 0.000 0.512 37 H N 2.934 121.736 119.070 -0.446 0.000 2.389 37 H HA -0.100 4.414 4.556 -0.070 0.000 0.299 37 H C 1.617 176.912 175.328 -0.056 0.000 1.081 37 H CA 1.040 56.963 56.048 -0.208 0.000 1.345 37 H CB 0.483 30.306 29.762 0.101 0.000 1.393 37 H HN 0.496 nan 8.280 nan 0.000 0.520 38 L N 0.783 122.056 121.223 0.085 0.000 2.012 38 L HA -0.155 4.140 4.340 -0.074 0.000 0.210 38 L C 2.455 179.322 176.870 -0.006 0.000 1.073 38 L CA 1.462 56.339 54.840 0.061 0.000 0.748 38 L CB -0.694 41.381 42.059 0.027 0.000 0.891 38 L HN 0.207 nan 8.230 nan 0.000 0.431 39 I N -1.235 119.293 120.570 -0.069 0.000 2.226 39 I HA -0.324 3.802 4.170 -0.074 0.000 0.245 39 I C 2.309 178.329 176.117 -0.162 0.000 1.100 39 I CA 1.407 62.629 61.300 -0.129 0.000 1.374 39 I CB -0.336 37.552 38.000 -0.187 0.000 1.057 39 I HN 0.377 nan 8.210 nan 0.000 0.413 40 H N 0.364 119.312 119.070 -0.203 0.000 2.357 40 H HA -0.171 4.354 4.556 -0.052 0.000 0.301 40 H C 2.125 177.397 175.328 -0.093 0.000 1.082 40 H CA 1.684 57.645 56.048 -0.145 0.000 1.342 40 H CB -0.070 29.590 29.762 -0.170 0.000 1.389 40 H HN 0.461 nan 8.280 nan 0.000 0.511 41 E N 1.108 121.317 120.200 0.015 0.000 2.274 41 E HA -0.141 4.165 4.350 -0.074 0.000 0.194 41 E C 1.536 178.163 176.600 0.045 0.000 0.996 41 E CA 0.905 57.336 56.400 0.053 0.000 0.840 41 E CB -0.029 29.756 29.700 0.142 0.000 0.772 41 E HN 0.355 nan 8.360 nan 0.000 0.491 42 K N 0.337 120.747 120.400 0.018 0.000 2.155 42 K HA -0.061 4.214 4.320 -0.074 0.000 0.203 42 K C 1.963 178.558 176.600 -0.008 0.000 1.052 42 K CA 1.151 57.441 56.287 0.005 0.000 0.948 42 K CB 0.104 32.598 32.500 -0.011 0.000 0.728 42 K HN -0.086 nan 8.250 nan 0.000 0.448 43 K N 0.289 120.674 120.400 -0.025 0.000 2.308 43 K HA 0.102 4.377 4.320 -0.074 0.000 0.197 43 K C -0.053 176.547 176.600 0.000 0.000 1.049 43 K CA 0.412 56.683 56.287 -0.027 0.000 0.991 43 K CB 0.685 33.142 32.500 -0.071 0.000 0.836 43 K HN -0.108 nan 8.250 nan 0.000 0.500 44 I N 2.267 122.851 120.570 0.023 0.000 2.328 44 I HA 0.069 4.194 4.170 -0.074 0.000 0.287 44 I C 0.739 176.884 176.117 0.046 0.000 1.012 44 I CA -0.346 60.979 61.300 0.042 0.000 1.195 44 I CB 0.776 38.818 38.000 0.070 0.000 1.350 44 I HN 0.134 nan 8.210 nan 0.000 0.464 45 D N 5.175 125.599 120.400 0.040 0.000 2.347 45 D HA -0.266 4.330 4.640 -0.074 0.000 0.189 45 D C 0.631 176.958 176.300 0.046 0.000 1.020 45 D CA 1.963 55.985 54.000 0.037 0.000 0.875 45 D CB 0.293 41.111 40.800 0.030 0.000 0.928 45 D HN 0.531 nan 8.370 nan 0.000 0.454 46 N N -1.208 117.525 118.700 0.054 0.000 2.448 46 N HA 0.107 4.802 4.740 -0.074 0.000 0.279 46 N C 0.534 176.096 175.510 0.087 0.000 1.025 46 N CA -0.515 52.573 53.050 0.062 0.000 0.898 46 N CB 1.042 39.560 38.487 0.051 0.000 1.303 46 N HN 0.101 nan 8.380 nan 0.000 0.495 47 C N 1.950 121.317 119.300 0.111 0.000 2.403 47 C HA -0.093 4.323 4.460 -0.074 0.000 0.277 47 C C 2.008 177.113 174.990 0.192 0.000 1.248 47 C CA 0.649 59.775 59.018 0.181 0.000 1.762 47 C CB -0.590 27.250 27.740 0.166 0.000 2.014 47 C HN 0.731 nan 8.230 nan 0.000 0.486 48 E N 0.110 120.387 120.200 0.129 0.000 2.482 48 E HA -0.096 4.210 4.350 -0.074 0.000 0.196 48 E C 1.935 178.595 176.600 0.100 0.000 1.047 48 E CA 0.711 57.183 56.400 0.121 0.000 0.869 48 E CB -0.169 29.583 29.700 0.086 0.000 0.836 48 E HN 0.629 nan 8.360 nan 0.000 0.520 49 T N 0.305 114.903 114.554 0.075 0.000 2.684 49 T HA -0.201 4.104 4.350 -0.074 0.000 0.267 49 T C 1.971 176.689 174.700 0.030 0.000 1.036 49 T CA 1.211 63.340 62.100 0.048 0.000 1.148 49 T CB -0.192 68.698 68.868 0.037 0.000 0.863 49 T HN 0.338 nan 8.240 nan 0.000 0.436 50 C N 0.034 119.326 119.300 -0.014 0.000 2.564 50 C HA 0.087 4.503 4.460 -0.074 0.000 0.281 50 C C 1.430 176.336 174.990 -0.139 0.000 1.314 50 C CA -0.393 58.545 59.018 -0.134 0.000 1.706 50 C CB -0.800 26.764 27.740 -0.293 0.000 2.109 50 C HN 0.552 nan 8.230 nan 0.000 0.502 51 H N 1.902 120.995 119.070 0.038 0.000 2.998 51 H HA 0.057 4.570 4.556 -0.073 0.000 0.241 51 H C 1.168 176.474 175.328 -0.036 0.000 1.852 51 H CA 0.394 56.434 56.048 -0.013 0.000 1.419 51 H CB -0.537 29.221 29.762 -0.007 0.000 1.793 51 H HN 0.778 nan 8.280 nan 0.000 0.553 52 H N -0.296 118.812 119.070 0.064 0.000 2.521 52 H HA -0.101 4.410 4.556 -0.075 0.000 0.286 52 H C 1.727 177.084 175.328 0.049 0.000 1.034 52 H CA 1.340 57.414 56.048 0.044 0.000 1.278 52 H CB 0.036 29.810 29.762 0.020 0.000 1.386 52 H HN 0.330 nan 8.280 nan 0.000 0.567 53 T N -4.072 110.273 114.554 -0.349 0.000 3.100 53 T HA 0.281 4.586 4.350 -0.074 0.000 0.253 53 T C 1.922 176.583 174.700 -0.065 0.000 1.118 53 T CA 0.350 62.343 62.100 -0.178 0.000 1.058 53 T CB -0.243 68.476 68.868 -0.247 0.000 0.953 53 T HN 0.756 nan 8.240 nan 0.000 0.515 54 G N 1.407 110.190 108.800 -0.029 0.000 2.225 54 G HA2 -0.201 3.714 3.960 -0.074 0.000 0.254 54 G HA3 -0.201 3.714 3.960 -0.074 0.000 0.254 54 G C -0.324 174.558 174.900 -0.031 0.000 0.988 54 G CA 0.013 45.110 45.100 -0.006 0.000 0.625 54 G HN 0.607 nan 8.290 nan 0.000 0.527 55 D N 2.306 122.673 120.400 -0.055 0.000 2.295 55 D HA 0.417 5.012 4.640 -0.074 0.000 0.248 55 D C -2.200 174.023 176.300 -0.128 0.000 1.154 55 D CA -0.994 52.959 54.000 -0.078 0.000 0.857 55 D CB 1.760 42.514 40.800 -0.076 0.000 1.117 55 D HN 0.196 nan 8.370 nan 0.000 0.468 56 P HA 0.057 nan 4.420 nan 0.000 0.225 56 P C -0.470 176.671 177.300 -0.266 0.000 1.830 56 P CA -0.286 62.556 63.100 -0.430 0.000 1.051 56 P CB 0.168 31.675 31.700 -0.321 0.000 1.929 57 V N -0.709 119.121 119.914 -0.139 0.000 2.962 57 V HA 0.678 4.754 4.120 -0.074 0.000 0.313 57 V C 0.336 176.460 176.094 0.051 0.000 1.099 57 V CA -1.392 60.885 62.300 -0.039 0.000 0.971 57 V CB 1.504 33.302 31.823 -0.041 0.000 1.028 57 V HN 0.339 nan 8.190 nan 0.000 0.430 58 S N 0.875 116.597 115.700 0.036 0.000 2.549 58 S HA 0.032 4.458 4.470 -0.074 0.000 0.286 58 S C 1.236 175.860 174.600 0.040 0.000 1.314 58 S CA 0.267 58.498 58.200 0.051 0.000 1.062 58 S CB 0.360 63.581 63.200 0.035 0.000 0.865 58 S HN 1.052 nan 8.310 nan 0.000 0.498 59 C N 2.861 122.184 119.300 0.038 0.000 2.413 59 C HA -0.097 4.319 4.460 -0.074 0.000 0.277 59 C C 3.070 178.107 174.990 0.078 0.000 1.265 59 C CA 0.959 60.021 59.018 0.073 0.000 1.752 59 C CB -2.165 25.602 27.740 0.045 0.000 1.998 59 C HN 1.051 nan 8.230 nan 0.000 0.489 60 S N 1.482 117.211 115.700 0.047 0.000 2.507 60 S HA -0.142 4.283 4.470 -0.074 0.000 0.235 60 S C 1.556 176.158 174.600 0.004 0.000 0.988 60 S CA 1.575 59.802 58.200 0.045 0.000 0.944 60 S CB -1.134 62.095 63.200 0.048 0.000 0.762 60 S HN 0.824 nan 8.310 nan 0.000 0.526 61 T N -1.612 112.932 114.554 -0.016 0.000 2.881 61 T HA -0.038 4.268 4.350 -0.074 0.000 0.270 61 T C 1.683 176.325 174.700 -0.096 0.000 1.068 61 T CA 1.235 63.307 62.100 -0.047 0.000 1.131 61 T CB -0.877 67.962 68.868 -0.048 0.000 0.871 61 T HN 0.558 nan 8.240 nan 0.000 0.479 62 C N -0.138 119.072 119.300 -0.149 0.000 2.964 62 C HA 0.313 4.728 4.460 -0.074 0.000 0.358 62 C C 0.660 175.448 174.990 -0.338 0.000 1.289 62 C CA -0.640 58.205 59.018 -0.287 0.000 1.856 62 C CB -0.393 27.097 27.740 -0.417 0.000 2.488 62 C HN 0.568 nan 8.230 nan 0.000 0.604 63 H N 2.217 121.266 119.070 -0.034 0.000 2.680 63 H HA 0.291 4.803 4.556 -0.073 0.000 0.260 63 H C 0.262 175.581 175.328 -0.016 0.000 1.328 63 H CA 0.236 56.270 56.048 -0.023 0.000 1.269 63 H CB 0.379 30.134 29.762 -0.013 0.000 1.446 63 H HN 0.446 nan 8.280 nan 0.000 0.527 64 T N -2.261 112.333 114.554 0.066 0.000 2.862 64 T HA 0.191 4.496 4.350 -0.074 0.000 0.276 64 T C 1.800 176.544 174.700 0.073 0.000 0.974 64 T CA -0.766 61.367 62.100 0.055 0.000 0.966 64 T CB 1.250 70.130 68.868 0.019 0.000 1.072 64 T HN 0.101 nan 8.240 nan 0.000 0.538 65 V N 1.822 121.777 119.914 0.068 0.000 2.324 65 V HA -0.172 3.903 4.120 -0.074 0.000 0.250 65 V C 2.839 178.979 176.094 0.077 0.000 1.060 65 V CA 2.326 64.670 62.300 0.074 0.000 1.042 65 V CB -0.970 30.895 31.823 0.069 0.000 0.650 65 V HN 1.034 nan 8.190 nan 0.000 0.450 66 E N 0.589 120.833 120.200 0.072 0.000 2.400 66 E HA 0.250 4.556 4.350 -0.074 0.000 0.195 66 E C 1.127 177.799 176.600 0.120 0.000 1.012 66 E CA 0.907 57.359 56.400 0.086 0.000 0.875 66 E CB 0.232 29.977 29.700 0.076 0.000 0.859 66 E HN 0.652 nan 8.360 nan 0.000 0.498 67 G N 1.886 110.745 108.800 0.098 0.000 2.712 67 G HA2 -0.159 3.756 3.960 -0.074 0.000 0.686 67 G HA3 -0.159 3.756 3.960 -0.074 0.000 0.686 67 G C -0.791 174.075 174.900 -0.056 0.000 1.321 67 G CA -0.156 44.993 45.100 0.082 0.000 0.813 67 G HN 0.530 nan 8.290 nan 0.000 0.599 68 K N -0.779 119.372 120.400 -0.416 0.000 2.615 68 K HA 0.795 5.070 4.320 -0.074 0.000 0.291 68 K C 0.970 176.878 176.600 -1.153 0.000 1.017 68 K CA -0.052 55.793 56.287 -0.738 0.000 0.882 68 K CB 0.950 33.268 32.500 -0.303 0.000 1.522 68 K HN 1.751 nan 8.250 nan 0.000 0.412 69 A N 0.816 123.069 122.820 -0.945 0.000 1.969 69 A HA -0.112 4.164 4.320 -0.074 0.000 0.218 69 A C 1.531 178.934 177.584 -0.302 0.000 1.169 69 A CA 1.813 53.498 52.037 -0.587 0.000 0.635 69 A CB -0.765 18.156 19.000 -0.133 0.000 0.810 69 A HN 0.812 nan 8.150 nan 0.000 0.445 70 E N -0.430 119.613 120.200 -0.261 0.000 2.265 70 E HA -0.028 4.278 4.350 -0.074 0.000 0.196 70 E C 1.556 178.024 176.600 -0.220 0.000 0.996 70 E CA 1.027 57.314 56.400 -0.189 0.000 0.832 70 E CB -0.236 29.364 29.700 -0.168 0.000 0.756 70 E HN 0.534 nan 8.360 nan 0.000 0.491 71 G N -0.407 108.218 108.800 -0.291 0.000 3.690 71 G HA2 0.028 3.943 3.960 -0.074 0.000 0.283 71 G HA3 0.028 3.943 3.960 -0.074 0.000 0.283 71 G C -0.400 174.451 174.900 -0.082 0.000 1.057 71 G CA -0.344 44.567 45.100 -0.314 0.000 0.821 71 G HN 0.199 nan 8.290 nan 0.000 0.526 72 N N -0.246 118.416 118.700 -0.063 0.000 2.710 72 N HA -0.290 4.406 4.740 -0.074 0.000 0.249 72 N C -0.177 175.473 175.510 0.234 0.000 1.059 72 N CA 0.445 53.556 53.050 0.102 0.000 0.720 72 N CB -0.921 37.637 38.487 0.118 0.000 0.983 72 N HN 0.522 nan 8.380 nan 0.000 0.544 73 Y N -3.502 116.824 120.300 0.043 0.000 4.753 73 Y HA -0.254 4.251 4.550 -0.074 0.000 0.232 73 Y C 0.628 176.581 175.900 0.089 0.000 1.029 73 Y CA 0.658 58.790 58.100 0.055 0.000 1.996 73 Y CB -1.775 36.708 38.460 0.038 0.000 1.602 73 Y HN 0.315 nan 8.280 nan 0.000 0.621 74 I N 1.797 122.499 120.570 0.220 0.000 2.517 74 I HA 0.067 4.192 4.170 -0.074 0.000 0.285 74 I C 1.199 177.468 176.117 0.253 0.000 1.106 74 I CA 0.531 61.966 61.300 0.224 0.000 1.402 74 I CB 0.594 38.746 38.000 0.253 0.000 1.399 74 I HN 0.213 nan 8.210 nan 0.000 0.535 75 T N 3.152 117.794 114.554 0.146 0.000 2.788 75 T HA 0.167 4.472 4.350 -0.074 0.000 0.280 75 T C 0.995 175.740 174.700 0.075 0.000 0.984 75 T CA -0.788 61.387 62.100 0.126 0.000 0.972 75 T CB 1.143 70.072 68.868 0.103 0.000 1.039 75 T HN 0.447 nan 8.240 nan 0.000 0.530 76 L N 0.807 122.080 121.223 0.082 0.000 2.042 76 L HA -0.032 4.264 4.340 -0.074 0.000 0.210 76 L C 2.266 179.138 176.870 0.003 0.000 1.076 76 L CA 2.379 57.241 54.840 0.035 0.000 0.749 76 L CB -1.249 40.848 42.059 0.063 0.000 0.893 76 L HN 0.974 nan 8.230 nan 0.000 0.432 77 D N -0.805 119.651 120.400 0.092 0.000 2.116 77 D HA -0.292 4.303 4.640 -0.074 0.000 0.193 77 D C 2.313 178.728 176.300 0.192 0.000 0.998 77 D CA 1.605 55.737 54.000 0.219 0.000 0.836 77 D CB -0.090 40.820 40.800 0.183 0.000 0.951 77 D HN 0.226 nan 8.370 nan 0.000 0.449 78 R N 0.234 120.774 120.500 0.066 0.000 2.066 78 R HA 0.123 4.418 4.340 -0.074 0.000 0.232 78 R C 2.135 178.375 176.300 -0.101 0.000 1.131 78 R CA 1.795 57.903 56.100 0.012 0.000 0.955 78 R CB -0.937 29.365 30.300 0.003 0.000 0.851 78 R HN 0.170 nan 8.270 nan 0.000 0.432 79 A N 0.078 122.759 122.820 -0.232 0.000 1.972 79 A HA -0.103 4.172 4.320 -0.074 0.000 0.219 79 A C 1.931 179.332 177.584 -0.305 0.000 1.169 79 A CA 1.629 53.428 52.037 -0.397 0.000 0.635 79 A CB -0.307 18.265 19.000 -0.714 0.000 0.810 79 A HN 0.311 nan 8.150 nan 0.000 0.446 80 M N -1.658 117.747 119.600 -0.326 0.000 2.486 80 M HA 0.091 4.527 4.480 -0.074 0.000 0.264 80 M C 0.953 176.994 176.300 -0.432 0.000 1.125 80 M CA 1.184 56.204 55.300 -0.466 0.000 1.144 80 M CB -0.917 31.284 32.600 -0.665 0.000 1.353 80 M HN 0.643 nan 8.290 nan 0.000 0.466 81 H N -1.054 117.990 119.070 -0.044 0.000 3.058 81 H HA 0.502 5.012 4.556 -0.076 0.000 0.266 81 H C 0.614 175.952 175.328 0.016 0.000 1.135 81 H CA -0.157 55.903 56.048 0.019 0.000 1.174 81 H CB 0.406 30.217 29.762 0.082 0.000 1.581 81 H HN 0.230 nan 8.280 nan 0.000 0.553 82 A N 1.378 124.237 122.820 0.065 0.000 2.565 82 A HA 0.139 4.414 4.320 -0.074 0.000 0.237 82 A C 1.415 179.014 177.584 0.025 0.000 1.053 82 A CA 0.894 52.951 52.037 0.033 0.000 0.755 82 A CB 0.028 19.013 19.000 -0.025 0.000 0.980 82 A HN 0.543 nan 8.150 nan 0.000 0.506 83 T N -1.408 113.163 114.554 0.028 0.000 2.975 83 T HA 0.082 4.387 4.350 -0.074 0.000 0.257 83 T C 0.290 174.989 174.700 -0.001 0.000 1.003 83 T CA 0.251 62.360 62.100 0.016 0.000 0.932 83 T CB -0.164 68.719 68.868 0.025 0.000 1.087 83 T HN 0.739 nan 8.240 nan 0.000 0.512 84 N N 2.028 120.726 118.700 -0.004 0.000 2.990 84 N HA 0.283 4.978 4.740 -0.074 0.000 0.288 84 N C -0.829 174.671 175.510 -0.016 0.000 1.624 84 N CA -0.679 52.366 53.050 -0.009 0.000 0.961 84 N CB -0.241 38.243 38.487 -0.005 0.000 1.259 84 N HN 0.416 nan 8.380 nan 0.000 0.489 85 I N 0.858 121.413 120.570 -0.025 0.000 2.337 85 I HA 0.297 4.423 4.170 -0.074 0.000 0.291 85 I C 0.780 176.878 176.117 -0.031 0.000 1.046 85 I CA -0.826 60.452 61.300 -0.038 0.000 1.324 85 I CB 0.996 38.960 38.000 -0.059 0.000 1.409 85 I HN 0.293 nan 8.210 nan 0.000 0.494 86 A N 6.297 129.101 122.820 -0.027 0.000 2.462 86 A HA 0.141 4.417 4.320 -0.074 0.000 0.243 86 A C 0.261 177.831 177.584 -0.023 0.000 1.076 86 A CA -0.280 51.745 52.037 -0.020 0.000 0.773 86 A CB 0.173 19.165 19.000 -0.013 0.000 1.010 86 A HN 0.736 nan 8.150 nan 0.000 0.493 87 K N 1.148 121.538 120.400 -0.017 0.000 2.451 87 K HA 0.155 4.430 4.320 -0.074 0.000 0.280 87 K C -0.193 176.400 176.600 -0.011 0.000 1.020 87 K CA 0.198 56.477 56.287 -0.015 0.000 1.008 87 K CB 0.260 32.755 32.500 -0.009 0.000 0.917 87 K HN 0.581 nan 8.250 nan 0.000 0.478 88 R N 3.402 123.896 120.500 -0.010 0.000 2.298 88 R HA 0.190 4.485 4.340 -0.074 0.000 0.310 88 R C 0.776 177.078 176.300 0.003 0.000 1.068 88 R CA 0.437 56.535 56.100 -0.003 0.000 0.957 88 R CB 0.744 31.043 30.300 -0.003 0.000 1.003 88 R HN 0.855 nan 8.270 nan 0.000 0.454 89 A N 4.645 127.468 122.820 0.005 0.000 1.873 89 A HA -0.183 4.092 4.320 -0.074 0.000 0.218 89 A C 0.079 177.669 177.584 0.009 0.000 1.193 89 A CA 1.599 53.640 52.037 0.007 0.000 0.629 89 A CB -0.397 18.608 19.000 0.008 0.000 0.826 89 A HN 0.649 nan 8.150 nan 0.000 0.447 90 K N -2.520 117.888 120.400 0.013 0.000 2.378 90 K HA 0.572 4.847 4.320 -0.074 0.000 0.252 90 K C 0.203 176.816 176.600 0.022 0.000 0.931 90 K CA -0.424 55.873 56.287 0.016 0.000 0.794 90 K CB 1.677 34.187 32.500 0.016 0.000 1.181 90 K HN 1.221 nan 8.250 nan 0.000 0.425 91 G N 2.032 110.847 108.800 0.025 0.000 2.681 91 G HA2 -0.238 3.677 3.960 -0.074 0.000 0.220 91 G HA3 -0.238 3.677 3.960 -0.074 0.000 0.220 91 G C -1.156 173.766 174.900 0.037 0.000 1.353 91 G CA -0.775 44.346 45.100 0.035 0.000 0.872 91 G HN 0.715 nan 8.290 nan 0.000 0.557 92 N N 0.467 119.201 118.700 0.057 0.000 2.518 92 N HA 0.434 5.130 4.740 -0.074 0.000 0.266 92 N C 0.200 175.722 175.510 0.020 0.000 1.196 92 N CA 0.421 53.504 53.050 0.055 0.000 0.947 92 N CB 0.839 39.388 38.487 0.104 0.000 1.098 92 N HN 0.640 nan 8.380 nan 0.000 0.450 93 T N 3.276 117.826 114.554 -0.007 0.000 2.728 93 T HA 0.308 4.614 4.350 -0.074 0.000 0.296 93 T C -2.071 172.572 174.700 -0.096 0.000 0.940 93 T CA -0.979 61.091 62.100 -0.051 0.000 1.013 93 T CB 0.794 69.640 68.868 -0.036 0.000 0.912 93 T HN 0.279 nan 8.240 nan 0.000 0.484 94 P HA 0.250 nan 4.420 nan 0.000 0.270 94 P C -0.574 176.625 177.300 -0.169 0.000 1.223 94 P CA -0.568 62.341 63.100 -0.318 0.000 0.785 94 P CB 0.418 31.744 31.700 -0.624 0.000 0.923 95 V N -1.491 118.342 119.914 -0.135 0.000 2.815 95 V HA 0.822 4.898 4.120 -0.074 0.000 0.314 95 V C -0.103 175.901 176.094 -0.150 0.000 1.064 95 V CA -0.779 61.452 62.300 -0.116 0.000 0.952 95 V CB 1.650 33.421 31.823 -0.086 0.000 1.020 95 V HN 0.661 nan 8.190 nan 0.000 0.439 96 S N 1.461 117.068 115.700 -0.155 0.000 2.718 96 S HA 0.370 4.796 4.470 -0.074 0.000 0.300 96 S C 1.058 175.520 174.600 -0.230 0.000 1.117 96 S CA 0.025 58.109 58.200 -0.192 0.000 1.002 96 S CB 1.134 64.238 63.200 -0.160 0.000 1.092 96 S HN 1.024 nan 8.310 nan 0.000 0.542 97 C N 0.551 119.676 119.300 -0.293 0.000 2.413 97 C HA -0.051 4.365 4.460 -0.074 0.000 0.276 97 C C 2.702 177.412 174.990 -0.466 0.000 1.236 97 C CA 0.620 59.391 59.018 -0.412 0.000 1.735 97 C CB -1.704 25.826 27.740 -0.350 0.000 2.031 97 C HN 0.755 nan 8.230 nan 0.000 0.474 98 V N 1.952 121.751 119.914 -0.192 0.000 2.358 98 V HA -0.175 3.900 4.120 -0.074 0.000 0.246 98 V C 2.746 178.826 176.094 -0.023 0.000 1.047 98 V CA 2.450 64.739 62.300 -0.017 0.000 1.035 98 V CB -0.966 30.974 31.823 0.195 0.000 0.658 98 V HN 0.771 nan 8.190 nan 0.000 0.452 99 S N -0.779 114.893 115.700 -0.047 0.000 2.368 99 S HA -0.257 4.169 4.470 -0.074 0.000 0.224 99 S C 2.097 176.673 174.600 -0.040 0.000 1.029 99 S CA 1.663 59.843 58.200 -0.033 0.000 0.988 99 S CB -1.038 62.136 63.200 -0.044 0.000 0.838 99 S HN 0.590 nan 8.310 nan 0.000 0.462 100 C N 1.940 121.191 119.300 -0.081 0.000 2.446 100 C HA 0.019 4.434 4.460 -0.074 0.000 0.277 100 C C 2.546 177.571 174.990 0.059 0.000 1.275 100 C CA 1.192 60.195 59.018 -0.025 0.000 1.727 100 C CB -1.797 25.925 27.740 -0.031 0.000 2.010 100 C HN 0.753 nan 8.230 nan 0.000 0.486 101 H N -0.012 119.038 119.070 -0.032 0.000 2.387 101 H HA -0.126 4.410 4.556 -0.034 0.000 0.299 101 H C 2.291 177.554 175.328 -0.109 0.000 1.090 101 H CA 1.718 57.715 56.048 -0.085 0.000 1.332 101 H CB -0.042 29.630 29.762 -0.150 0.000 1.386 101 H HN 0.639 nan 8.280 nan 0.000 0.516 102 E N 0.902 121.128 120.200 0.044 0.000 2.077 102 E HA -0.199 4.106 4.350 -0.074 0.000 0.193 102 E C 2.243 178.828 176.600 -0.026 0.000 0.989 102 E CA 0.847 57.239 56.400 -0.014 0.000 0.800 102 E CB -0.031 29.671 29.700 0.003 0.000 0.746 102 E HN 0.579 nan 8.360 nan 0.000 0.452 103 Q N 0.333 120.129 119.800 -0.006 0.000 2.135 103 Q HA -0.207 4.088 4.340 -0.074 0.000 0.204 103 Q C 2.300 178.293 176.000 -0.013 0.000 0.981 103 Q CA 1.055 56.854 55.803 -0.007 0.000 0.856 103 Q CB -0.030 28.708 28.738 0.000 0.000 0.902 103 Q HN 0.269 nan 8.270 nan 0.000 0.425 104 Q N -0.309 119.484 119.800 -0.012 0.000 2.061 104 Q HA -0.166 4.130 4.340 -0.074 0.000 0.204 104 Q C 2.313 178.276 176.000 -0.061 0.000 0.984 104 Q CA 2.112 57.898 55.803 -0.028 0.000 0.846 104 Q CB -0.616 28.103 28.738 -0.033 0.000 0.902 104 Q HN 0.587 nan 8.270 nan 0.000 0.421 105 T N -2.079 112.402 114.554 -0.122 0.000 2.995 105 T HA -0.029 4.276 4.350 -0.074 0.000 0.269 105 T C 1.641 176.310 174.700 -0.052 0.000 1.091 105 T CA 0.984 62.969 62.100 -0.192 0.000 1.128 105 T CB 0.074 68.624 68.868 -0.529 0.000 0.891 105 T HN 0.173 nan 8.240 nan 0.000 0.492 106 K N 0.691 121.075 120.400 -0.028 0.000 2.242 106 K HA 0.173 4.449 4.320 -0.074 0.000 0.200 106 K C 2.229 178.836 176.600 0.012 0.000 1.050 106 K CA 0.747 57.038 56.287 0.008 0.000 0.981 106 K CB 0.248 32.752 32.500 0.006 0.000 0.795 106 K HN 0.442 nan 8.250 nan 0.000 0.477 107 E N 0.377 120.579 120.200 0.003 0.000 2.472 107 E HA 0.048 4.353 4.350 -0.074 0.000 0.196 107 E C -0.181 176.424 176.600 0.009 0.000 1.033 107 E CA 0.065 56.469 56.400 0.006 0.000 0.886 107 E CB 0.534 30.236 29.700 0.003 0.000 0.944 107 E HN 0.078 nan 8.360 nan 0.000 0.492 108 R N 1.089 121.595 120.500 0.010 0.000 2.265 108 R HA 0.307 4.603 4.340 -0.074 0.000 0.328 108 R C 0.817 177.133 176.300 0.026 0.000 0.969 108 R CA -0.309 55.799 56.100 0.013 0.000 0.832 108 R CB 1.355 31.660 30.300 0.007 0.000 1.139 108 R HN -0.037 nan 8.270 nan 0.000 0.457 109 R N 2.388 122.902 120.500 0.024 0.000 2.117 109 R HA -0.185 4.111 4.340 -0.074 0.000 0.243 109 R C 1.573 177.898 176.300 0.041 0.000 1.143 109 R CA 1.965 58.083 56.100 0.029 0.000 0.968 109 R CB 0.225 30.537 30.300 0.019 0.000 0.863 109 R HN 0.669 nan 8.270 nan 0.000 0.444 110 E N -0.451 119.773 120.200 0.040 0.000 2.274 110 E HA -0.148 4.158 4.350 -0.074 0.000 0.194 110 E C 1.557 178.208 176.600 0.085 0.000 0.996 110 E CA 1.154 57.585 56.400 0.051 0.000 0.840 110 E CB -0.243 29.482 29.700 0.041 0.000 0.772 110 E HN 0.432 nan 8.360 nan 0.000 0.491 111 C N 0.643 120.000 119.300 0.094 0.000 2.611 111 C HA 0.462 4.878 4.460 -0.074 0.000 0.282 111 C C 2.652 177.760 174.990 0.196 0.000 1.321 111 C CA 0.252 59.367 59.018 0.162 0.000 1.747 111 C CB -0.224 27.568 27.740 0.085 0.000 2.124 111 C HN 0.550 nan 8.230 nan 0.000 0.531 112 A N 1.057 123.949 122.820 0.120 0.000 2.167 112 A HA 0.327 4.602 4.320 -0.074 0.000 0.214 112 A C 2.116 179.760 177.584 0.101 0.000 1.151 112 A CA 1.430 53.534 52.037 0.111 0.000 0.735 112 A CB -0.659 18.381 19.000 0.066 0.000 0.802 112 A HN 0.528 nan 8.150 nan 0.000 0.467 113 G N -0.591 108.265 108.800 0.092 0.000 2.456 113 G HA2 -0.166 3.749 3.960 -0.074 0.000 0.213 113 G HA3 -0.166 3.749 3.960 -0.074 0.000 0.213 113 G C 1.553 176.479 174.900 0.044 0.000 1.215 113 G CA 1.170 46.313 45.100 0.071 0.000 0.805 113 G HN 0.455 nan 8.290 nan 0.000 0.537 114 C N 0.240 119.559 119.300 0.031 0.000 2.413 114 C HA -0.041 4.375 4.460 -0.074 0.000 0.276 114 C C 2.455 177.367 174.990 -0.130 0.000 1.248 114 C CA 0.724 59.700 59.018 -0.070 0.000 1.742 114 C CB -1.171 26.496 27.740 -0.121 0.000 2.017 114 C HN 0.483 nan 8.230 nan 0.000 0.481 115 H N 0.014 119.104 119.070 0.033 0.000 2.555 115 H HA 0.084 4.593 4.556 -0.078 0.000 0.269 115 H C 2.206 177.543 175.328 0.015 0.000 0.988 115 H CA 1.056 57.121 56.048 0.029 0.000 1.178 115 H CB -0.090 29.695 29.762 0.039 0.000 1.373 115 H HN 0.530 nan 8.280 nan 0.000 0.588 116 A N 1.148 124.016 122.820 0.080 0.000 2.066 116 A HA -0.033 4.242 4.320 -0.074 0.000 0.218 116 A C 2.240 179.830 177.584 0.010 0.000 1.157 116 A CA 0.915 52.978 52.037 0.043 0.000 0.670 116 A CB -0.380 18.640 19.000 0.033 0.000 0.804 116 A HN 0.492 nan 8.150 nan 0.000 0.453 117 I N -4.519 116.043 120.570 -0.014 0.000 4.181 117 I HA 0.292 4.418 4.170 -0.074 0.000 0.331 117 I C 0.075 176.179 176.117 -0.022 0.000 1.312 117 I CA -0.364 60.923 61.300 -0.022 0.000 1.146 117 I CB 0.203 38.179 38.000 -0.039 0.000 1.074 117 I HN -0.162 nan 8.210 nan 0.000 0.402 118 V N 2.686 122.562 119.914 -0.063 0.000 2.788 118 V HA -0.042 4.033 4.120 -0.074 0.000 0.307 118 V C 0.632 176.705 176.094 -0.035 0.000 1.069 118 V CA 0.907 63.158 62.300 -0.082 0.000 1.173 118 V CB 0.758 32.459 31.823 -0.202 0.000 0.925 118 V HN 0.376 nan 8.190 nan 0.000 0.492 119 T N 8.116 122.655 114.554 -0.024 0.000 2.723 119 T HA 0.271 4.577 4.350 -0.074 0.000 0.297 119 T C -2.351 172.315 174.700 -0.056 0.000 0.925 119 T CA -0.746 61.321 62.100 -0.055 0.000 1.030 119 T CB 0.845 69.673 68.868 -0.067 0.000 0.905 119 T HN 0.498 nan 8.240 nan 0.000 0.502 120 P HA 0.249 nan 4.420 nan 0.000 0.271 120 P C 0.392 177.617 177.300 -0.124 0.000 1.220 120 P CA -0.199 62.833 63.100 -0.113 0.000 0.768 120 P CB 1.031 32.649 31.700 -0.137 0.000 0.848 121 K N 1.925 122.243 120.400 -0.137 0.000 2.312 121 K HA 0.178 4.453 4.320 -0.074 0.000 0.206 121 K C 0.175 176.668 176.600 -0.178 0.000 1.121 121 K CA -0.220 56.004 56.287 -0.106 0.000 0.923 121 K CB 0.176 32.660 32.500 -0.028 0.000 1.162 121 K HN 0.243 nan 8.250 nan 0.000 0.478 122 R N 2.833 123.150 120.500 -0.306 0.000 3.188 122 R HA -0.151 4.144 4.340 -0.074 0.000 0.247 122 R C -0.630 175.680 176.300 0.016 0.000 0.918 122 R CA 0.810 56.614 56.100 -0.495 0.000 0.629 122 R CB -1.749 27.879 30.300 -1.119 0.000 1.087 122 R HN 0.508 nan 8.270 nan 0.000 0.462 123 D N -1.001 119.487 120.400 0.148 0.000 2.507 123 D HA 0.075 4.671 4.640 -0.074 0.000 0.280 123 D C 0.932 177.380 176.300 0.246 0.000 1.219 123 D CA -0.447 53.649 54.000 0.160 0.000 1.085 123 D CB 0.276 41.140 40.800 0.106 0.000 1.134 123 D HN 0.135 nan 8.370 nan 0.000 0.583 124 E N -0.768 119.530 120.200 0.164 0.000 2.130 124 E HA -0.211 4.095 4.350 -0.074 0.000 0.196 124 E C 1.876 178.577 176.600 0.167 0.000 0.998 124 E CA 1.490 57.978 56.400 0.147 0.000 0.806 124 E CB -0.269 29.485 29.700 0.090 0.000 0.738 124 E HN 0.548 nan 8.360 nan 0.000 0.459 125 A N 0.434 123.361 122.820 0.178 0.000 2.014 125 A HA -0.153 4.123 4.320 -0.074 0.000 0.218 125 A C 1.744 179.463 177.584 0.225 0.000 1.163 125 A CA 0.799 52.933 52.037 0.161 0.000 0.652 125 A CB -0.677 18.410 19.000 0.145 0.000 0.808 125 A HN 0.466 nan 8.150 nan 0.000 0.449 126 W N 0.342 121.727 121.300 0.142 0.000 2.378 126 W HA -0.215 4.397 4.660 -0.080 0.000 0.313 126 W C 2.303 178.968 176.519 0.245 0.000 1.197 126 W CA 1.898 59.387 57.345 0.241 0.000 1.304 126 W CB -0.717 28.887 29.460 0.241 0.000 1.148 126 W HN 0.361 nan 8.180 nan 0.000 0.494 127 C N 0.802 120.267 119.300 0.275 0.000 2.401 127 C HA -0.165 4.250 4.460 -0.074 0.000 0.276 127 C C 2.916 177.962 174.990 0.094 0.000 1.233 127 C CA 1.590 60.684 59.018 0.125 0.000 1.753 127 C CB -1.932 25.908 27.740 0.167 0.000 2.029 127 C HN 0.486 nan 8.230 nan 0.000 0.478 128 A N 0.240 123.104 122.820 0.072 0.000 2.121 128 A HA -0.085 4.190 4.320 -0.074 0.000 0.218 128 A C 2.097 179.644 177.584 -0.063 0.000 1.154 128 A CA 1.966 54.026 52.037 0.037 0.000 0.679 128 A CB -0.807 18.215 19.000 0.037 0.000 0.795 128 A HN 0.604 nan 8.150 nan 0.000 0.458 129 T N -1.007 113.444 114.554 -0.173 0.000 2.788 129 T HA -0.167 4.139 4.350 -0.074 0.000 0.268 129 T C 1.811 176.326 174.700 -0.307 0.000 1.044 129 T CA 1.765 63.634 62.100 -0.386 0.000 1.139 129 T CB -0.433 67.877 68.868 -0.929 0.000 0.867 129 T HN 0.630 nan 8.240 nan 0.000 0.454 130 C N -0.084 119.082 119.300 -0.224 0.000 2.520 130 C HA 0.124 4.539 4.460 -0.074 0.000 0.291 130 C C 1.320 176.164 174.990 -0.244 0.000 1.364 130 C CA -0.510 58.380 59.018 -0.214 0.000 1.781 130 C CB -0.679 26.910 27.740 -0.252 0.000 2.171 130 C HN 0.535 nan 8.230 nan 0.000 0.516 131 H N 3.280 122.307 119.070 -0.072 0.000 3.045 131 H HA 0.098 4.610 4.556 -0.072 0.000 0.254 131 H C 0.189 175.486 175.328 -0.052 0.000 1.747 131 H CA 0.458 56.476 56.048 -0.050 0.000 1.444 131 H CB -0.426 29.323 29.762 -0.022 0.000 1.778 131 H HN 0.669 nan 8.280 nan 0.000 0.544 132 N N 1.282 119.975 118.700 -0.010 0.000 2.240 132 N HA -0.002 4.693 4.740 -0.074 0.000 0.240 132 N C 0.033 175.523 175.510 -0.033 0.000 1.277 132 N CA -0.484 52.547 53.050 -0.032 0.000 0.873 132 N CB 0.062 38.505 38.487 -0.073 0.000 1.222 132 N HN 0.171 nan 8.380 nan 0.000 0.507 133 I N 1.739 122.290 120.570 -0.030 0.000 2.872 133 I HA 0.022 4.148 4.170 -0.074 0.000 0.291 133 I C 0.804 176.915 176.117 -0.011 0.000 1.216 133 I CA 0.349 61.629 61.300 -0.033 0.000 1.424 133 I CB 0.725 38.703 38.000 -0.036 0.000 1.351 133 I HN 0.236 nan 8.210 nan 0.000 0.592 134 T N 7.875 122.424 114.554 -0.008 0.000 2.934 134 T HA 0.129 4.434 4.350 -0.074 0.000 0.306 134 T C -1.611 173.097 174.700 0.013 0.000 1.042 134 T CA -0.750 61.351 62.100 0.003 0.000 1.145 134 T CB 0.664 69.536 68.868 0.006 0.000 0.982 134 T HN 0.527 nan 8.240 nan 0.000 0.544 135 P HA -0.001 nan 4.420 nan 0.000 0.223 135 P C 1.359 178.673 177.300 0.023 0.000 1.144 135 P CA 0.642 63.753 63.100 0.019 0.000 0.783 135 P CB 0.119 31.828 31.700 0.015 0.000 0.771 136 S N -1.124 114.589 115.700 0.022 0.000 2.453 136 S HA -0.028 4.397 4.470 -0.074 0.000 0.231 136 S C 1.016 175.637 174.600 0.036 0.000 1.005 136 S CA 0.206 58.421 58.200 0.026 0.000 0.949 136 S CB -0.702 62.511 63.200 0.022 0.000 0.774 136 S HN 0.247 nan 8.310 nan 0.000 0.510 137 M N 3.491 123.119 119.600 0.046 0.000 2.260 137 M HA 0.002 4.437 4.480 -0.074 0.000 0.348 137 M C 0.374 176.711 176.300 0.062 0.000 1.342 137 M CA 0.308 55.650 55.300 0.069 0.000 1.040 137 M CB 0.406 33.063 32.600 0.095 0.000 1.810 137 M HN 0.249 nan 8.290 nan 0.000 0.453 138 T N 2.532 117.121 114.554 0.058 0.000 2.881 138 T HA 0.466 4.772 4.350 -0.074 0.000 0.278 138 T C -2.212 172.518 174.700 0.051 0.000 0.982 138 T CA -1.639 60.489 62.100 0.045 0.000 0.989 138 T CB 0.825 69.712 68.868 0.031 0.000 1.058 138 T HN 0.495 nan 8.240 nan 0.000 0.529 139 P HA -0.044 nan 4.420 nan 0.000 0.218 139 P C 1.065 178.379 177.300 0.024 0.000 1.148 139 P CA 0.968 64.091 63.100 0.037 0.000 0.822 139 P CB 0.016 31.733 31.700 0.028 0.000 0.784 140 E N -0.265 119.944 120.200 0.015 0.000 2.077 140 E HA -0.193 4.112 4.350 -0.074 0.000 0.193 140 E C 2.149 178.740 176.600 -0.015 0.000 0.989 140 E CA 1.103 57.502 56.400 -0.002 0.000 0.800 140 E CB -0.873 28.827 29.700 -0.001 0.000 0.746 140 E HN 0.363 nan 8.360 nan 0.000 0.452 141 Q N -0.286 119.517 119.800 0.005 0.000 2.084 141 Q HA -0.166 4.129 4.340 -0.074 0.000 0.202 141 Q C 2.164 178.140 176.000 -0.039 0.000 0.978 141 Q CA 1.506 57.307 55.803 -0.002 0.000 0.844 141 Q CB -0.168 28.606 28.738 0.059 0.000 0.898 141 Q HN 0.239 nan 8.270 nan 0.000 0.426 142 M N 0.485 120.113 119.600 0.048 0.000 2.108 142 M HA -0.230 4.206 4.480 -0.074 0.000 0.261 142 M C 1.816 178.068 176.300 -0.080 0.000 1.066 142 M CA 1.686 57.034 55.300 0.081 0.000 1.107 142 M CB -0.060 32.624 32.600 0.140 0.000 1.356 142 M HN 0.028 nan 8.290 nan 0.000 0.406 143 Q N 0.367 120.130 119.800 -0.061 0.000 2.084 143 Q HA -0.175 4.120 4.340 -0.074 0.000 0.202 143 Q C 2.102 178.013 176.000 -0.148 0.000 0.978 143 Q CA 1.798 57.555 55.803 -0.077 0.000 0.844 143 Q CB -0.489 28.223 28.738 -0.043 0.000 0.898 143 Q HN 0.632 nan 8.270 nan 0.000 0.426 144 K N -0.292 120.003 120.400 -0.175 0.000 2.147 144 K HA -0.077 4.198 4.320 -0.074 0.000 0.205 144 K C 2.116 178.496 176.600 -0.367 0.000 1.049 144 K CA 1.084 57.247 56.287 -0.206 0.000 0.936 144 K CB -0.292 32.116 32.500 -0.154 0.000 0.722 144 K HN 0.259 nan 8.250 nan 0.000 0.446 145 G N 1.685 110.057 108.800 -0.714 0.000 2.418 145 G HA2 -0.215 3.701 3.960 -0.074 0.000 0.217 145 G HA3 -0.215 3.701 3.960 -0.074 0.000 0.217 145 G C 1.520 175.990 174.900 -0.717 0.000 1.158 145 G CA 0.576 44.807 45.100 -1.448 0.000 0.771 145 G HN 0.125 nan 8.290 nan 0.000 0.545 146 I N 1.286 121.613 120.570 -0.405 0.000 2.226 146 I HA -0.151 3.974 4.170 -0.074 0.000 0.245 146 I C 1.967 178.030 176.117 -0.091 0.000 1.100 146 I CA 0.937 62.170 61.300 -0.112 0.000 1.374 146 I CB -0.168 37.813 38.000 -0.031 0.000 1.057 146 I HN 0.085 nan 8.210 nan 0.000 0.413 147 N N 0.803 119.431 118.700 -0.120 0.000 2.463 147 N HA 0.012 4.707 4.740 -0.074 0.000 0.181 147 N C 1.408 176.869 175.510 -0.081 0.000 1.078 147 N CA 1.077 54.080 53.050 -0.079 0.000 0.902 147 N CB 0.232 38.676 38.487 -0.071 0.000 0.970 147 N HN 0.475 nan 8.380 nan 0.000 0.451 148 G N 0.095 108.824 108.800 -0.117 0.000 2.141 148 G HA2 -0.283 3.632 3.960 -0.074 0.000 0.242 148 G HA3 -0.283 3.632 3.960 -0.074 0.000 0.242 148 G C 0.752 175.606 174.900 -0.076 0.000 0.982 148 G CA 0.873 45.923 45.100 -0.083 0.000 0.662 148 G HN 0.495 nan 8.290 nan 0.000 0.527 149 T N -2.114 112.382 114.554 -0.096 0.000 3.092 149 T HA 0.572 4.877 4.350 -0.074 0.000 0.258 149 T C 0.901 175.554 174.700 -0.077 0.000 1.031 149 T CA 0.278 62.335 62.100 -0.071 0.000 0.925 149 T CB 0.606 69.438 68.868 -0.060 0.000 1.036 149 T HN 0.822 nan 8.240 nan 0.000 0.544 150 L N 2.603 123.757 121.223 -0.114 0.000 2.455 150 L HA 0.389 4.685 4.340 -0.074 0.000 0.272 150 L C -0.057 176.790 176.870 -0.038 0.000 1.174 150 L CA -0.474 54.310 54.840 -0.094 0.000 0.869 150 L CB 0.152 42.121 42.059 -0.150 0.000 1.130 150 L HN 0.275 nan 8.230 nan 0.000 0.474 151 L N 7.814 129.026 121.223 -0.019 0.000 2.453 151 L HA 0.125 4.420 4.340 -0.074 0.000 0.272 151 L C -1.206 175.671 176.870 0.012 0.000 1.182 151 L CA -1.228 53.609 54.840 -0.005 0.000 0.858 151 L CB 0.249 42.306 42.059 -0.002 0.000 1.120 151 L HN 0.607 nan 8.230 nan 0.000 0.474 152 P HA -0.129 nan 4.420 nan 0.000 0.218 152 P C 1.376 178.692 177.300 0.027 0.000 1.148 152 P CA 1.089 64.203 63.100 0.023 0.000 0.822 152 P CB 0.196 31.904 31.700 0.013 0.000 0.784 153 G N -0.456 108.355 108.800 0.019 0.000 2.422 153 G HA2 -0.212 3.703 3.960 -0.074 0.000 0.218 153 G HA3 -0.212 3.703 3.960 -0.074 0.000 0.218 153 G C 1.166 176.082 174.900 0.027 0.000 1.140 153 G CA 0.669 45.780 45.100 0.019 0.000 0.775 153 G HN 0.176 nan 8.290 nan 0.000 0.545 154 D N 0.073 120.492 120.400 0.031 0.000 2.123 154 D HA -0.075 4.520 4.640 -0.074 0.000 0.200 154 D C 2.330 178.673 176.300 0.071 0.000 0.976 154 D CA 0.397 54.422 54.000 0.043 0.000 0.831 154 D CB -0.217 40.603 40.800 0.034 0.000 0.974 154 D HN 0.153 nan 8.370 nan 0.000 0.469 155 N N 1.164 119.916 118.700 0.086 0.000 2.084 155 N HA -0.172 4.523 4.740 -0.074 0.000 0.190 155 N C 1.401 176.961 175.510 0.083 0.000 1.030 155 N CA 1.117 54.244 53.050 0.129 0.000 0.849 155 N CB 0.084 38.660 38.487 0.149 0.000 1.012 155 N HN 0.270 nan 8.380 nan 0.000 0.423 156 E N 0.109 120.343 120.200 0.057 0.000 2.150 156 E HA -0.082 4.223 4.350 -0.074 0.000 0.193 156 E C 1.948 178.568 176.600 0.032 0.000 0.985 156 E CA 0.933 57.356 56.400 0.039 0.000 0.814 156 E CB -0.101 29.615 29.700 0.028 0.000 0.752 156 E HN 0.454 nan 8.360 nan 0.000 0.466 157 A N 1.161 124.001 122.820 0.034 0.000 1.898 157 A HA -0.133 4.142 4.320 -0.074 0.000 0.216 157 A C 2.172 179.774 177.584 0.029 0.000 1.181 157 A CA 0.910 52.964 52.037 0.027 0.000 0.620 157 A CB -0.544 18.472 19.000 0.026 0.000 0.819 157 A HN 0.121 nan 8.150 nan 0.000 0.442 158 L N -0.767 120.482 121.223 0.043 0.000 2.046 158 L HA -0.199 4.096 4.340 -0.074 0.000 0.208 158 L C 3.114 179.997 176.870 0.021 0.000 1.077 158 L CA 1.090 55.955 54.840 0.041 0.000 0.747 158 L CB -0.531 41.572 42.059 0.073 0.000 0.896 158 L HN 0.445 nan 8.230 nan 0.000 0.432 159 A N -0.067 122.766 122.820 0.022 0.000 1.902 159 A HA -0.166 4.110 4.320 -0.074 0.000 0.217 159 A C 2.507 180.091 177.584 0.001 0.000 1.181 159 A CA 1.750 53.791 52.037 0.006 0.000 0.623 159 A CB -0.702 18.308 19.000 0.018 0.000 0.818 159 A HN 0.405 nan 8.150 nan 0.000 0.443 160 A N -0.384 122.440 122.820 0.007 0.000 1.930 160 A HA -0.153 4.122 4.320 -0.074 0.000 0.217 160 A C 2.026 179.609 177.584 -0.001 0.000 1.175 160 A CA 1.753 53.791 52.037 0.002 0.000 0.627 160 A CB -0.530 18.473 19.000 0.005 0.000 0.815 160 A HN 0.688 nan 8.150 nan 0.000 0.443 161 E N -0.549 119.653 120.200 0.003 0.000 2.077 161 E HA -0.174 4.132 4.350 -0.074 0.000 0.193 161 E C 1.919 178.516 176.600 -0.004 0.000 0.989 161 E CA 1.746 58.147 56.400 0.002 0.000 0.800 161 E CB -0.191 29.514 29.700 0.008 0.000 0.746 161 E HN 0.540 nan 8.360 nan 0.000 0.452 162 T N 0.438 114.988 114.554 -0.008 0.000 2.674 162 T HA -0.131 4.175 4.350 -0.074 0.000 0.265 162 T C 1.948 176.634 174.700 -0.023 0.000 1.039 162 T CA 1.418 63.508 62.100 -0.017 0.000 1.150 162 T CB -0.290 68.563 68.868 -0.024 0.000 0.864 162 T HN 0.034 nan 8.240 nan 0.000 0.427 163 V N 1.560 121.460 119.914 -0.024 0.000 2.332 163 V HA -0.118 3.957 4.120 -0.074 0.000 0.248 163 V C 2.433 178.511 176.094 -0.026 0.000 1.055 163 V CA 1.506 63.788 62.300 -0.030 0.000 1.038 163 V CB -0.649 31.156 31.823 -0.029 0.000 0.651 163 V HN 0.444 nan 8.190 nan 0.000 0.450 164 L N -0.177 121.036 121.223 -0.018 0.000 2.291 164 L HA 0.007 4.302 4.340 -0.074 0.000 0.214 164 L C 2.277 179.138 176.870 -0.015 0.000 1.120 164 L CA 1.080 55.911 54.840 -0.015 0.000 0.799 164 L CB -0.482 41.571 42.059 -0.009 0.000 0.925 164 L HN 0.345 nan 8.230 nan 0.000 0.446 165 A N -1.195 121.617 122.820 -0.015 0.000 2.275 165 A HA 0.086 4.362 4.320 -0.074 0.000 0.212 165 A C 0.850 178.422 177.584 -0.019 0.000 1.201 165 A CA -0.197 51.831 52.037 -0.014 0.000 0.843 165 A CB -0.122 18.872 19.000 -0.010 0.000 0.873 165 A HN 0.311 nan 8.150 nan 0.000 0.492 166 Q N 0.579 120.363 119.800 -0.027 0.000 2.352 166 Q HA 0.347 4.642 4.340 -0.074 0.000 0.260 166 Q C -0.672 175.310 176.000 -0.031 0.000 0.976 166 Q CA 0.601 56.383 55.803 -0.035 0.000 0.881 166 Q CB 0.692 29.401 28.738 -0.048 0.000 1.235 166 Q HN 0.291 nan 8.270 nan 0.000 0.419 167 K N 1.321 121.703 120.400 -0.031 0.000 2.427 167 K HA 0.383 4.658 4.320 -0.074 0.000 0.252 167 K C -1.138 175.446 176.600 -0.027 0.000 0.931 167 K CA -0.568 55.705 56.287 -0.023 0.000 0.793 167 K CB 2.168 34.660 32.500 -0.014 0.000 1.211 167 K HN 0.469 nan 8.250 nan 0.000 0.426 168 T N 1.519 116.060 114.554 -0.021 0.000 2.845 168 T HA 0.205 4.510 4.350 -0.074 0.000 0.288 168 T C 0.043 174.744 174.700 0.002 0.000 0.980 168 T CA -0.652 61.438 62.100 -0.017 0.000 1.071 168 T CB 1.098 69.957 68.868 -0.015 0.000 0.941 168 T HN 0.148 nan 8.240 nan 0.000 0.487 169 V N 3.635 123.557 119.914 0.013 0.000 2.530 169 V HA 0.175 4.250 4.120 -0.074 0.000 0.282 169 V C 0.625 176.743 176.094 0.039 0.000 1.048 169 V CA -0.603 61.714 62.300 0.028 0.000 0.997 169 V CB 0.835 32.681 31.823 0.038 0.000 0.987 169 V HN 0.726 nan 8.190 nan 0.000 0.477 170 E N 6.709 126.930 120.200 0.034 0.000 2.290 170 E HA 0.277 4.583 4.350 -0.074 0.000 0.277 170 E C -2.166 174.462 176.600 0.046 0.000 1.035 170 E CA -2.159 54.264 56.400 0.038 0.000 0.873 170 E CB 1.000 30.717 29.700 0.028 0.000 1.029 170 E HN 0.470 nan 8.360 nan 0.000 0.419 171 P HA 0.011 nan 4.420 nan 0.000 0.271 171 P C 0.015 177.341 177.300 0.044 0.000 1.218 171 P CA -0.369 62.764 63.100 0.054 0.000 0.780 171 P CB 0.540 32.276 31.700 0.059 0.000 0.901 172 V N 0.090 120.030 119.914 0.042 0.000 2.999 172 V HA 0.130 4.205 4.120 -0.074 0.000 0.307 172 V C 0.787 176.906 176.094 0.042 0.000 1.084 172 V CA -0.471 61.852 62.300 0.039 0.000 1.155 172 V CB -0.080 31.766 31.823 0.039 0.000 0.975 172 V HN 0.652 nan 8.190 nan 0.000 0.490 173 S N 3.484 119.207 115.700 0.039 0.000 2.549 173 S HA 0.282 4.708 4.470 -0.074 0.000 0.283 173 S C -1.260 173.371 174.600 0.052 0.000 1.320 173 S CA -0.683 57.542 58.200 0.041 0.000 1.058 173 S CB 0.760 63.981 63.200 0.036 0.000 0.882 173 S HN 0.832 nan 8.310 nan 0.000 0.498 174 P HA -0.078 nan 4.420 nan 0.000 0.223 174 P C 1.364 178.714 177.300 0.084 0.000 1.144 174 P CA 0.881 64.026 63.100 0.076 0.000 0.783 174 P CB 0.089 31.827 31.700 0.064 0.000 0.771 175 M N -1.529 118.112 119.600 0.069 0.000 2.267 175 M HA -0.079 4.357 4.480 -0.074 0.000 0.263 175 M C 1.600 177.931 176.300 0.051 0.000 1.063 175 M CA 1.365 56.704 55.300 0.064 0.000 1.090 175 M CB -1.279 31.349 32.600 0.047 0.000 1.392 175 M HN 0.081 nan 8.290 nan 0.000 0.422 176 L N -0.767 120.483 121.223 0.046 0.000 2.612 176 L HA 0.202 4.498 4.340 -0.074 0.000 0.230 176 L C 0.826 177.713 176.870 0.028 0.000 1.140 176 L CA -0.498 54.361 54.840 0.032 0.000 0.896 176 L CB -0.533 41.543 42.059 0.028 0.000 1.065 176 L HN 0.082 nan 8.230 nan 0.000 0.447 177 A N -0.493 122.355 122.820 0.045 0.000 2.386 177 A HA 0.754 5.029 4.320 -0.074 0.000 0.308 177 A C -2.548 175.015 177.584 -0.035 0.000 1.128 177 A CA -1.576 50.473 52.037 0.021 0.000 0.789 177 A CB 0.805 19.893 19.000 0.148 0.000 1.325 177 A HN -0.150 nan 8.150 nan 0.000 0.437 178 P HA 0.060 nan 4.420 nan 0.000 0.267 178 P C -0.022 177.245 177.300 -0.055 0.000 1.200 178 P CA 0.266 63.261 63.100 -0.175 0.000 0.772 178 P CB 0.260 31.756 31.700 -0.338 0.000 0.855 179 Y N 4.333 124.598 120.300 -0.059 0.000 2.130 179 Y HA -0.084 4.422 4.550 -0.074 0.000 0.287 179 Y C 0.948 176.838 175.900 -0.017 0.000 1.124 179 Y CA 1.519 59.608 58.100 -0.018 0.000 1.118 179 Y CB 0.179 38.629 38.460 -0.016 0.000 0.994 179 Y HN 0.253 nan 8.280 nan 0.000 0.497 180 K N -0.256 120.153 120.400 0.014 0.000 2.395 180 K HA 0.651 4.926 4.320 -0.074 0.000 0.247 180 K C -1.968 174.648 176.600 0.027 0.000 0.973 180 K CA -0.945 55.312 56.287 -0.050 0.000 0.828 180 K CB 2.475 34.987 32.500 0.019 0.000 1.272 180 K HN -0.142 nan 8.250 nan 0.000 0.439 181 V N 1.887 121.846 119.914 0.075 0.000 2.525 181 V HA 0.229 4.304 4.120 -0.074 0.000 0.299 181 V C -0.794 175.370 176.094 0.117 0.000 1.034 181 V CA -0.999 61.370 62.300 0.115 0.000 0.863 181 V CB 1.799 33.744 31.823 0.203 0.000 0.999 181 V HN 0.629 nan 8.190 nan 0.000 0.423 182 V N 6.536 126.494 119.914 0.074 0.000 2.356 182 V HA 0.318 4.394 4.120 -0.074 0.000 0.258 182 V C 0.271 176.383 176.094 0.030 0.000 1.065 182 V CA -0.024 62.308 62.300 0.054 0.000 0.935 182 V CB 0.606 32.457 31.823 0.046 0.000 1.061 182 V HN 0.656 nan 8.190 nan 0.000 0.484 183 I N 5.840 126.405 120.570 -0.007 0.000 2.294 183 I HA 0.225 4.350 4.170 -0.074 0.000 0.295 183 I C 0.394 176.462 176.117 -0.083 0.000 1.098 183 I CA -0.014 61.231 61.300 -0.092 0.000 1.277 183 I CB 0.566 38.388 38.000 -0.298 0.000 1.434 183 I HN 0.693 nan 8.210 nan 0.000 0.498 184 D N 4.323 124.708 120.400 -0.024 0.000 2.540 184 D HA 0.117 4.713 4.640 -0.074 0.000 0.229 184 D C 1.428 177.738 176.300 0.018 0.000 1.250 184 D CA -0.182 53.817 54.000 -0.003 0.000 0.817 184 D CB 0.392 41.200 40.800 0.014 0.000 1.060 184 D HN 0.381 nan 8.370 nan 0.000 0.508 185 A N 0.702 123.546 122.820 0.041 0.000 1.948 185 A HA -0.067 4.208 4.320 -0.074 0.000 0.220 185 A C 1.889 179.508 177.584 0.059 0.000 1.177 185 A CA 1.134 53.215 52.037 0.073 0.000 0.636 185 A CB -0.486 18.600 19.000 0.143 0.000 0.815 185 A HN 0.364 nan 8.150 nan 0.000 0.449 186 L N -1.123 120.131 121.223 0.052 0.000 2.808 186 L HA 0.312 4.608 4.340 -0.074 0.000 0.246 186 L C 0.978 177.858 176.870 0.018 0.000 1.153 186 L CA -0.203 54.660 54.840 0.039 0.000 0.956 186 L CB 0.021 42.111 42.059 0.052 0.000 1.270 186 L HN 0.307 nan 8.230 nan 0.000 0.528 187 A N 0.657 123.484 122.820 0.012 0.000 2.548 187 A HA 0.161 4.437 4.320 -0.074 0.000 0.247 187 A C 0.301 177.886 177.584 0.002 0.000 1.067 187 A CA 0.778 52.821 52.037 0.009 0.000 0.757 187 A CB 0.283 19.291 19.000 0.013 0.000 0.996 187 A HN 0.378 nan 8.150 nan 0.000 0.504 188 D N 0.819 121.215 120.400 -0.007 0.000 2.293 188 D HA -0.009 4.586 4.640 -0.074 0.000 0.087 188 D C 1.219 177.472 176.300 -0.078 0.000 1.480 188 D CA 0.472 54.455 54.000 -0.029 0.000 1.256 188 D CB -0.619 40.170 40.800 -0.019 0.000 2.592 188 D HN 0.370 nan 8.370 nan 0.000 0.209 189 K N -0.983 119.348 120.400 -0.115 0.000 2.217 189 K HA 0.064 4.339 4.320 -0.074 0.000 0.202 189 K C 0.066 176.306 176.600 -0.600 0.000 1.051 189 K CA 0.841 56.932 56.287 -0.327 0.000 0.952 189 K CB 0.266 32.554 32.500 -0.352 0.000 0.736 189 K HN 0.217 nan 8.250 nan 0.000 0.453 190 Y N 0.802 121.029 120.300 -0.122 0.000 2.598 190 Y HA 0.207 4.713 4.550 -0.073 0.000 0.340 190 Y C 0.341 176.202 175.900 -0.065 0.000 1.038 190 Y CA -1.335 56.694 58.100 -0.118 0.000 1.100 190 Y CB 1.138 39.397 38.460 -0.335 0.000 1.281 190 Y HN -0.152 nan 8.280 nan 0.000 0.488 191 E N 2.102 122.390 120.200 0.147 0.000 2.409 191 E HA 0.121 4.427 4.350 -0.074 0.000 0.257 191 E C -2.373 174.292 176.600 0.108 0.000 1.150 191 E CA -1.601 54.860 56.400 0.102 0.000 0.942 191 E CB -0.077 29.683 29.700 0.100 0.000 0.979 191 E HN 0.282 nan 8.360 nan 0.000 0.447 192 P HA -0.065 nan 4.420 nan 0.000 0.269 192 P C -0.682 176.665 177.300 0.078 0.000 1.217 192 P CA 0.224 63.353 63.100 0.049 0.000 0.783 192 P CB 0.524 32.245 31.700 0.034 0.000 0.898 193 S N 2.021 117.745 115.700 0.041 0.000 2.439 193 S HA 0.179 4.605 4.470 -0.074 0.000 0.282 193 S C 0.026 174.658 174.600 0.053 0.000 1.170 193 S CA -0.589 57.637 58.200 0.044 0.000 1.054 193 S CB -0.813 62.367 63.200 -0.034 0.000 0.956 193 S HN 0.201 nan 8.310 nan 0.000 0.490 194 N N 4.866 123.612 118.700 0.077 0.000 2.663 194 N HA 0.129 4.825 4.740 -0.074 0.000 0.250 194 N C -0.857 174.724 175.510 0.119 0.000 1.129 194 N CA -0.093 53.008 53.050 0.086 0.000 0.995 194 N CB -0.026 38.503 38.487 0.069 0.000 1.324 194 N HN 0.580 nan 8.380 nan 0.000 0.512 195 F N 2.402 122.327 119.950 -0.041 0.000 2.472 195 F HA 0.085 4.567 4.527 -0.076 0.000 0.364 195 F C 1.048 176.822 175.800 -0.044 0.000 1.090 195 F CA -1.100 56.856 58.000 -0.073 0.000 1.188 195 F CB 0.483 39.413 39.000 -0.115 0.000 1.105 195 F HN 0.162 nan 8.300 nan 0.000 0.536 196 T N 3.615 117.901 114.554 -0.448 0.000 4.104 196 T HA 0.027 4.333 4.350 -0.074 0.000 0.285 196 T C 1.528 175.780 174.700 -0.747 0.000 1.346 196 T CA -0.201 61.627 62.100 -0.453 0.000 1.158 196 T CB -0.744 68.027 68.868 -0.163 0.000 1.290 196 T HN 0.783 nan 8.240 nan 0.000 0.975 197 H N 2.920 121.380 119.070 -1.017 0.000 2.289 197 H HA -0.120 4.392 4.556 -0.073 0.000 0.296 197 H C 2.225 177.310 175.328 -0.405 0.000 1.091 197 H CA 2.128 57.658 56.048 -0.863 0.000 1.274 197 H CB 0.055 29.599 29.762 -0.364 0.000 1.364 197 H HN 0.558 nan 8.280 nan 0.000 0.490 198 R N 0.428 120.830 120.500 -0.163 0.000 2.092 198 R HA -0.081 4.214 4.340 -0.074 0.000 0.231 198 R C 2.744 178.969 176.300 -0.127 0.000 1.119 198 R CA 1.085 57.136 56.100 -0.082 0.000 0.970 198 R CB -0.113 30.154 30.300 -0.055 0.000 0.864 198 R HN 0.240 nan 8.270 nan 0.000 0.440 199 R N -0.618 119.751 120.500 -0.220 0.000 2.083 199 R HA -0.202 4.093 4.340 -0.074 0.000 0.237 199 R C 1.861 178.079 176.300 -0.137 0.000 1.137 199 R CA 2.144 58.148 56.100 -0.160 0.000 0.951 199 R CB -0.297 29.892 30.300 -0.186 0.000 0.851 199 R HN 0.368 nan 8.270 nan 0.000 0.434 200 H N -0.066 118.859 119.070 -0.241 0.000 2.267 200 H HA -0.162 4.349 4.556 -0.075 0.000 0.297 200 H C 1.793 177.054 175.328 -0.113 0.000 1.080 200 H CA 2.023 57.972 56.048 -0.165 0.000 1.278 200 H CB -0.242 29.390 29.762 -0.216 0.000 1.365 200 H HN 0.131 nan 8.280 nan 0.000 0.489 201 L N -0.029 121.188 121.223 -0.009 0.000 2.046 201 L HA -0.151 4.144 4.340 -0.074 0.000 0.208 201 L C 2.100 178.967 176.870 -0.004 0.000 1.077 201 L CA 1.892 56.725 54.840 -0.013 0.000 0.747 201 L CB -0.853 41.193 42.059 -0.022 0.000 0.896 201 L HN 0.243 nan 8.230 nan 0.000 0.432 202 T N -1.472 113.074 114.554 -0.013 0.000 2.708 202 T HA -0.195 4.110 4.350 -0.074 0.000 0.266 202 T C 2.076 176.767 174.700 -0.016 0.000 1.037 202 T CA 1.618 63.714 62.100 -0.006 0.000 1.146 202 T CB -0.397 68.467 68.868 -0.007 0.000 0.865 202 T HN 0.468 nan 8.240 nan 0.000 0.435 203 S N 0.601 116.277 115.700 -0.041 0.000 2.368 203 S HA -0.014 4.411 4.470 -0.074 0.000 0.225 203 S C 2.028 176.614 174.600 -0.023 0.000 1.030 203 S CA 0.922 59.093 58.200 -0.049 0.000 0.999 203 S CB -0.478 62.660 63.200 -0.104 0.000 0.844 203 S HN 0.412 nan 8.310 nan 0.000 0.459 204 L N 0.481 121.697 121.223 -0.012 0.000 2.056 204 L HA -0.058 4.237 4.340 -0.074 0.000 0.207 204 L C 2.731 179.618 176.870 0.028 0.000 1.078 204 L CA 1.357 56.206 54.840 0.014 0.000 0.749 204 L CB -0.418 41.655 42.059 0.023 0.000 0.901 204 L HN 0.377 nan 8.230 nan 0.000 0.433 205 M N -0.735 118.880 119.600 0.024 0.000 2.175 205 M HA -0.189 4.247 4.480 -0.074 0.000 0.264 205 M C 2.223 178.545 176.300 0.037 0.000 1.063 205 M CA 1.415 56.738 55.300 0.039 0.000 1.119 205 M CB -0.228 32.392 32.600 0.033 0.000 1.377 205 M HN 0.140 nan 8.290 nan 0.000 0.415 206 E N 0.938 121.151 120.200 0.021 0.000 2.110 206 E HA -0.172 4.133 4.350 -0.074 0.000 0.193 206 E C 1.818 178.429 176.600 0.019 0.000 0.988 206 E CA 1.559 57.969 56.400 0.016 0.000 0.804 206 E CB -0.049 29.654 29.700 0.004 0.000 0.745 206 E HN 0.316 nan 8.360 nan 0.000 0.458 207 R N -0.169 120.343 120.500 0.021 0.000 2.280 207 R HA 0.046 4.341 4.340 -0.074 0.000 0.207 207 R C 1.551 177.871 176.300 0.034 0.000 1.043 207 R CA 1.251 57.364 56.100 0.022 0.000 1.006 207 R CB -0.256 30.058 30.300 0.022 0.000 0.885 207 R HN 0.476 nan 8.270 nan 0.000 0.467 208 I N -2.369 118.232 120.570 0.051 0.000 4.050 208 I HA 0.124 4.249 4.170 -0.074 0.000 0.327 208 I C 1.267 177.418 176.117 0.056 0.000 1.473 208 I CA -0.377 60.961 61.300 0.063 0.000 1.124 208 I CB 0.490 38.560 38.000 0.117 0.000 1.129 208 I HN -0.129 nan 8.210 nan 0.000 0.428 209 K N 0.235 120.660 120.400 0.041 0.000 2.283 209 K HA -0.042 4.234 4.320 -0.074 0.000 0.202 209 K C 0.315 176.929 176.600 0.024 0.000 1.048 209 K CA 1.379 57.689 56.287 0.038 0.000 0.948 209 K CB -0.114 32.403 32.500 0.028 0.000 0.742 209 K HN 0.310 nan 8.250 nan 0.000 0.458 210 D N 1.273 121.680 120.400 0.012 0.000 2.440 210 D HA 0.024 4.620 4.640 -0.074 0.000 0.216 210 D C -0.625 175.667 176.300 -0.014 0.000 1.150 210 D CA 0.032 54.032 54.000 -0.001 0.000 0.832 210 D CB 0.195 40.992 40.800 -0.005 0.000 0.992 210 D HN 0.274 nan 8.370 nan 0.000 0.502 211 D N 1.473 121.867 120.400 -0.010 0.000 2.343 211 D HA 0.022 4.617 4.640 -0.074 0.000 0.255 211 D C 0.996 177.263 176.300 -0.054 0.000 1.187 211 D CA -0.021 53.961 54.000 -0.031 0.000 0.875 211 D CB 1.164 41.951 40.800 -0.022 0.000 1.136 211 D HN -0.076 nan 8.370 nan 0.000 0.469 212 K N 2.928 123.283 120.400 -0.075 0.000 2.155 212 K HA -0.122 4.153 4.320 -0.074 0.000 0.203 212 K C 1.732 178.270 176.600 -0.103 0.000 1.052 212 K CA 0.367 56.600 56.287 -0.090 0.000 0.948 212 K CB 0.170 32.604 32.500 -0.110 0.000 0.728 212 K HN 0.331 nan 8.250 nan 0.000 0.448 213 L N 1.208 122.359 121.223 -0.119 0.000 2.027 213 L HA -0.069 4.226 4.340 -0.074 0.000 0.206 213 L C 2.212 179.030 176.870 -0.087 0.000 1.074 213 L CA 1.714 56.483 54.840 -0.117 0.000 0.745 213 L CB -0.716 41.223 42.059 -0.199 0.000 0.898 213 L HN 0.086 nan 8.230 nan 0.000 0.433 214 A N -0.993 121.721 122.820 -0.177 0.000 1.883 214 A HA -0.292 3.984 4.320 -0.074 0.000 0.217 214 A C 2.206 179.572 177.584 -0.362 0.000 1.186 214 A CA 1.993 53.772 52.037 -0.430 0.000 0.624 214 A CB -0.713 18.142 19.000 -0.241 0.000 0.822 214 A HN 0.655 nan 8.150 nan 0.000 0.444 215 Q N -0.794 118.932 119.800 -0.124 0.000 2.096 215 Q HA -0.165 4.131 4.340 -0.074 0.000 0.204 215 Q C 2.404 178.374 176.000 -0.051 0.000 0.982 215 Q CA 1.544 57.323 55.803 -0.040 0.000 0.850 215 Q CB -0.401 28.319 28.738 -0.031 0.000 0.901 215 Q HN 0.714 nan 8.270 nan 0.000 0.422 216 A N -0.153 122.608 122.820 -0.100 0.000 1.898 216 A HA -0.126 4.150 4.320 -0.074 0.000 0.216 216 A C 1.608 179.024 177.584 -0.281 0.000 1.181 216 A CA 1.128 53.041 52.037 -0.206 0.000 0.620 216 A CB -0.478 18.339 19.000 -0.304 0.000 0.819 216 A HN 0.339 nan 8.150 nan 0.000 0.442 217 F N -0.821 119.087 119.950 -0.071 0.000 2.619 217 F HA 0.106 4.561 4.527 -0.119 0.000 0.293 217 F C 0.925 176.841 175.800 0.193 0.000 1.119 217 F CA 0.288 58.323 58.000 0.057 0.000 1.445 217 F CB -0.067 38.983 39.000 0.082 0.000 1.119 217 F HN 0.268 nan 8.300 nan 0.000 0.573 218 H N 1.172 120.377 119.070 0.225 0.000 2.855 218 H HA 0.088 4.634 4.556 -0.016 0.000 0.238 218 H C 0.143 175.532 175.328 0.102 0.000 1.847 218 H CA -0.417 55.729 56.048 0.163 0.000 1.368 218 H CB -0.474 29.370 29.762 0.136 0.000 1.758 218 H HN 0.217 nan 8.280 nan 0.000 0.546 219 N N 0.963 119.789 118.700 0.210 0.000 2.275 219 N HA 0.036 4.731 4.740 -0.074 0.000 0.236 219 N C -0.445 175.121 175.510 0.093 0.000 1.154 219 N CA -0.361 52.754 53.050 0.109 0.000 0.866 219 N CB 0.589 39.107 38.487 0.053 0.000 1.093 219 N HN 0.139 nan 8.380 nan 0.000 0.515 220 K N 0.259 120.722 120.400 0.104 0.000 2.371 220 K HA 0.369 4.644 4.320 -0.074 0.000 0.251 220 K C -2.114 174.527 176.600 0.069 0.000 0.934 220 K CA -1.842 54.491 56.287 0.077 0.000 0.798 220 K CB 2.502 35.048 32.500 0.077 0.000 1.204 220 K HN -0.246 nan 8.250 nan 0.000 0.427 221 P HA -0.131 nan 4.420 nan 0.000 0.218 221 P C -0.012 177.316 177.300 0.047 0.000 1.148 221 P CA 1.328 64.457 63.100 0.049 0.000 0.822 221 P CB 0.387 32.110 31.700 0.039 0.000 0.784 222 E N -1.564 118.663 120.200 0.045 0.000 2.444 222 E HA 0.131 4.436 4.350 -0.074 0.000 0.191 222 E C 1.517 178.143 176.600 0.044 0.000 1.041 222 E CA -0.182 56.244 56.400 0.043 0.000 0.883 222 E CB -0.844 28.879 29.700 0.038 0.000 1.024 222 E HN 0.232 nan 8.360 nan 0.000 0.470 223 I N 0.506 121.103 120.570 0.044 0.000 2.361 223 I HA -0.246 3.880 4.170 -0.074 0.000 0.251 223 I C 1.356 177.466 176.117 -0.011 0.000 1.133 223 I CA 1.091 62.413 61.300 0.036 0.000 1.413 223 I CB 0.232 38.273 38.000 0.068 0.000 1.073 223 I HN 0.221 nan 8.210 nan 0.000 0.424 224 L N -0.315 120.883 121.223 -0.042 0.000 2.291 224 L HA -0.191 4.105 4.340 -0.074 0.000 0.214 224 L C 2.530 179.391 176.870 -0.015 0.000 1.120 224 L CA 0.467 55.255 54.840 -0.086 0.000 0.799 224 L CB -0.733 41.267 42.059 -0.098 0.000 0.925 224 L HN 0.405 nan 8.230 nan 0.000 0.446 225 C N 0.196 119.524 119.300 0.046 0.000 2.422 225 C HA -0.097 4.319 4.460 -0.074 0.000 0.279 225 C C 2.967 178.039 174.990 0.136 0.000 1.305 225 C CA 0.646 59.743 59.018 0.132 0.000 1.757 225 C CB -1.180 26.648 27.740 0.147 0.000 1.962 225 C HN 0.602 nan 8.230 nan 0.000 0.499 226 A N 0.570 123.436 122.820 0.076 0.000 2.209 226 A HA -0.047 4.229 4.320 -0.074 0.000 0.212 226 A C 2.039 179.634 177.584 0.019 0.000 1.158 226 A CA 1.714 53.795 52.037 0.073 0.000 0.742 226 A CB -0.787 18.253 19.000 0.066 0.000 0.790 226 A HN 0.576 nan 8.150 nan 0.000 0.472 227 T N -0.763 113.769 114.554 -0.036 0.000 2.653 227 T HA -0.240 4.066 4.350 -0.074 0.000 0.268 227 T C 1.762 176.401 174.700 -0.100 0.000 1.035 227 T CA 2.031 64.080 62.100 -0.084 0.000 1.154 227 T CB -0.446 68.356 68.868 -0.109 0.000 0.862 227 T HN 0.655 nan 8.240 nan 0.000 0.441 228 C N -0.554 118.643 119.300 -0.172 0.000 2.464 228 C HA 0.167 4.583 4.460 -0.074 0.000 0.348 228 C C 1.201 175.899 174.990 -0.486 0.000 1.367 228 C CA -0.644 58.163 59.018 -0.351 0.000 2.012 228 C CB -0.519 26.960 27.740 -0.435 0.000 2.434 228 C HN 0.544 nan 8.230 nan 0.000 0.536 229 H N 2.773 121.764 119.070 -0.132 0.000 2.998 229 H HA 0.132 4.643 4.556 -0.076 0.000 0.241 229 H C 0.418 175.721 175.328 -0.040 0.000 1.852 229 H CA 0.313 56.297 56.048 -0.107 0.000 1.419 229 H CB -0.907 28.845 29.762 -0.017 0.000 1.793 229 H HN 0.735 nan 8.280 nan 0.000 0.553 230 H N -0.982 118.124 119.070 0.060 0.000 2.509 230 H HA 0.334 4.845 4.556 -0.076 0.000 0.359 230 H C 0.233 175.585 175.328 0.040 0.000 1.253 230 H CA -0.926 55.143 56.048 0.034 0.000 1.373 230 H CB 1.242 31.004 29.762 -0.001 0.000 1.555 230 H HN 0.293 nan 8.280 nan 0.000 0.586 231 R N -0.498 120.129 120.500 0.213 0.000 3.758 231 R HA -0.185 4.111 4.340 -0.074 0.000 0.299 231 R C -0.791 175.563 176.300 0.090 0.000 1.182 231 R CA 0.864 57.026 56.100 0.102 0.000 0.809 231 R CB -2.001 28.330 30.300 0.052 0.000 1.249 231 R HN 0.892 nan 8.270 nan 0.000 0.497 232 S N -1.574 114.182 115.700 0.093 0.000 2.579 232 S HA 0.741 5.166 4.470 -0.074 0.000 0.272 232 S C -2.797 171.834 174.600 0.052 0.000 1.141 232 S CA -1.607 56.630 58.200 0.062 0.000 0.843 232 S CB 2.636 65.874 63.200 0.062 0.000 1.122 232 S HN -0.086 nan 8.310 nan 0.000 0.468 233 P HA 0.247 nan 4.420 nan 0.000 0.267 233 P C -0.610 176.709 177.300 0.032 0.000 1.200 233 P CA -0.384 62.735 63.100 0.032 0.000 0.772 233 P CB 0.198 31.911 31.700 0.021 0.000 0.855 234 L N 1.455 122.699 121.223 0.036 0.000 2.490 234 L HA 0.257 4.552 4.340 -0.074 0.000 0.274 234 L C 0.818 177.698 176.870 0.017 0.000 1.201 234 L CA 0.841 55.701 54.840 0.033 0.000 0.869 234 L CB 0.092 42.176 42.059 0.041 0.000 1.123 234 L HN 0.421 nan 8.230 nan 0.000 0.484 235 S N 1.499 117.201 115.700 0.004 0.000 2.543 235 S HA 0.387 4.813 4.470 -0.074 0.000 0.274 235 S C 0.328 174.909 174.600 -0.031 0.000 1.149 235 S CA -0.710 57.481 58.200 -0.014 0.000 0.866 235 S CB 1.323 64.506 63.200 -0.029 0.000 1.111 235 S HN 0.560 nan 8.310 nan 0.000 0.457 236 L N 2.007 123.214 121.223 -0.027 0.000 2.478 236 L HA 0.137 4.433 4.340 -0.074 0.000 0.223 236 L C 0.983 177.812 176.870 -0.068 0.000 1.140 236 L CA 0.951 55.771 54.840 -0.034 0.000 0.842 236 L CB -0.226 41.824 42.059 -0.015 0.000 0.953 236 L HN 0.816 nan 8.230 nan 0.000 0.452 237 T N -2.379 112.130 114.554 -0.076 0.000 3.514 237 T HA 0.366 4.672 4.350 -0.074 0.000 0.259 237 T C -2.197 172.439 174.700 -0.106 0.000 1.466 237 T CA -1.420 60.626 62.100 -0.089 0.000 1.562 237 T CB 0.224 69.061 68.868 -0.051 0.000 0.924 237 T HN -0.109 nan 8.240 nan 0.000 0.678 238 P HA 0.352 nan 4.420 nan 0.000 0.272 238 P C -2.363 174.886 177.300 -0.084 0.000 1.240 238 P CA -1.028 61.980 63.100 -0.152 0.000 0.791 238 P CB -0.103 31.408 31.700 -0.315 0.000 0.978 239 P HA 0.151 nan 4.420 nan 0.000 0.270 239 P C -0.123 177.210 177.300 0.054 0.000 1.223 239 P CA -0.045 63.063 63.100 0.014 0.000 0.785 239 P CB 0.563 32.276 31.700 0.022 0.000 0.923 240 K N 0.413 120.847 120.400 0.056 0.000 2.319 240 K HA 0.079 4.354 4.320 -0.074 0.000 0.265 240 K C 1.314 177.961 176.600 0.078 0.000 1.000 240 K CA -0.418 55.920 56.287 0.086 0.000 0.943 240 K CB 0.189 32.732 32.500 0.072 0.000 0.950 240 K HN 0.450 nan 8.250 nan 0.000 0.485 241 C N 1.348 120.691 119.300 0.071 0.000 2.401 241 C HA -0.116 4.300 4.460 -0.074 0.000 0.276 241 C C 2.338 177.356 174.990 0.046 0.000 1.233 241 C CA 1.184 60.214 59.018 0.019 0.000 1.753 241 C CB -1.205 26.416 27.740 -0.199 0.000 2.029 241 C HN 1.056 nan 8.230 nan 0.000 0.478 242 G N -0.616 108.192 108.800 0.014 0.000 2.776 242 G HA2 -0.068 3.847 3.960 -0.074 0.000 0.209 242 G HA3 -0.068 3.847 3.960 -0.074 0.000 0.209 242 G C 1.671 176.581 174.900 0.016 0.000 1.145 242 G CA 0.925 46.035 45.100 0.016 0.000 0.791 242 G HN 0.530 nan 8.290 nan 0.000 0.530 243 S N -1.090 114.621 115.700 0.017 0.000 2.428 243 S HA -0.075 4.350 4.470 -0.074 0.000 0.230 243 S C 2.083 176.663 174.600 -0.034 0.000 1.014 243 S CA 1.130 59.329 58.200 -0.001 0.000 0.957 243 S CB -0.135 63.070 63.200 0.008 0.000 0.784 243 S HN 0.486 nan 8.310 nan 0.000 0.499 244 C N -0.042 119.220 119.300 -0.063 0.000 2.964 244 C HA 0.367 4.783 4.460 -0.074 0.000 0.358 244 C C 0.434 175.227 174.990 -0.329 0.000 1.289 244 C CA -0.605 58.300 59.018 -0.189 0.000 1.856 244 C CB -0.520 27.080 27.740 -0.234 0.000 2.488 244 C HN 0.487 nan 8.230 nan 0.000 0.604 245 H N 2.134 121.167 119.070 -0.063 0.000 2.623 245 H HA 0.266 4.777 4.556 -0.075 0.000 0.299 245 H C 0.154 175.432 175.328 -0.082 0.000 1.052 245 H CA 0.239 56.234 56.048 -0.087 0.000 1.231 245 H CB 0.959 30.631 29.762 -0.150 0.000 1.389 245 H HN 0.372 nan 8.280 nan 0.000 0.469 246 T N -0.588 113.974 114.554 0.014 0.000 2.899 246 T HA 0.046 4.351 4.350 -0.074 0.000 0.295 246 T C 1.515 176.217 174.700 0.004 0.000 1.033 246 T CA -0.858 61.243 62.100 0.001 0.000 1.084 246 T CB 2.038 70.900 68.868 -0.010 0.000 0.979 246 T HN 0.578 nan 8.240 nan 0.000 0.532 247 K N 0.639 121.040 120.400 0.002 0.000 2.057 247 K HA -0.087 4.189 4.320 -0.074 0.000 0.207 247 K C 0.587 177.187 176.600 -0.000 0.000 1.049 247 K CA 1.058 57.346 56.287 0.001 0.000 0.931 247 K CB 0.131 32.635 32.500 0.008 0.000 0.714 247 K HN 0.677 nan 8.250 nan 0.000 0.440 248 E N 0.708 120.909 120.200 0.001 0.000 2.254 248 E HA 0.077 4.383 4.350 -0.074 0.000 0.261 248 E C -0.166 176.434 176.600 0.000 0.000 1.051 248 E CA -0.760 55.640 56.400 0.001 0.000 0.902 248 E CB 0.960 30.660 29.700 0.000 0.000 1.168 248 E HN 0.259 nan 8.360 nan 0.000 0.423 249 I N 1.611 122.181 120.570 0.001 0.000 2.996 249 I HA -0.217 3.909 4.170 -0.074 0.000 0.310 249 I C -0.119 175.996 176.117 -0.004 0.000 1.225 249 I CA 0.946 62.246 61.300 0.000 0.000 1.442 249 I CB 0.194 38.194 38.000 0.000 0.000 1.334 249 I HN 0.265 nan 8.210 nan 0.000 0.550 250 D N 7.535 127.932 120.400 -0.005 0.000 2.432 250 D HA 0.114 4.710 4.640 -0.074 0.000 0.265 250 D C 0.847 177.139 176.300 -0.013 0.000 1.160 250 D CA -0.617 53.376 54.000 -0.013 0.000 0.911 250 D CB 0.888 41.676 40.800 -0.020 0.000 1.052 250 D HN 0.649 nan 8.370 nan 0.000 0.508 251 K N 1.595 121.989 120.400 -0.011 0.000 2.360 251 K HA -0.053 4.223 4.320 -0.074 0.000 0.201 251 K C 1.396 177.988 176.600 -0.015 0.000 1.046 251 K CA 0.938 57.219 56.287 -0.011 0.000 0.945 251 K CB 0.069 32.564 32.500 -0.009 0.000 0.750 251 K HN 0.157 nan 8.250 nan 0.000 0.464 252 A N 1.700 124.510 122.820 -0.018 0.000 2.066 252 A HA -0.033 4.243 4.320 -0.074 0.000 0.218 252 A C 0.557 178.125 177.584 -0.026 0.000 1.157 252 A CA 0.651 52.675 52.037 -0.021 0.000 0.670 252 A CB -0.120 18.867 19.000 -0.022 0.000 0.804 252 A HN 0.352 nan 8.150 nan 0.000 0.453 253 N N -0.295 118.388 118.700 -0.029 0.000 2.765 253 N HA 0.198 4.893 4.740 -0.074 0.000 0.277 253 N C -2.512 172.982 175.510 -0.026 0.000 1.750 253 N CA -0.995 52.033 53.050 -0.035 0.000 0.827 253 N CB 1.135 39.590 38.487 -0.054 0.000 1.200 253 N HN 0.175 nan 8.380 nan 0.000 0.494 254 P HA -0.003 nan 4.420 nan 0.000 0.230 254 P C 1.320 178.614 177.300 -0.010 0.000 1.158 254 P CA 0.700 63.793 63.100 -0.012 0.000 0.769 254 P CB 0.292 31.985 31.700 -0.012 0.000 0.807 255 G N -0.367 108.423 108.800 -0.016 0.000 2.712 255 G HA2 -0.059 3.857 3.960 -0.074 0.000 0.212 255 G HA3 -0.059 3.857 3.960 -0.074 0.000 0.212 255 G C 0.807 175.710 174.900 0.005 0.000 1.142 255 G CA -0.186 44.906 45.100 -0.013 0.000 0.789 255 G HN 0.239 nan 8.290 nan 0.000 0.535 256 R N 1.310 121.815 120.500 0.009 0.000 2.221 256 R HA 0.313 4.609 4.340 -0.074 0.000 0.327 256 R C -2.475 173.890 176.300 0.109 0.000 1.033 256 R CA -1.554 54.586 56.100 0.065 0.000 0.887 256 R CB 0.909 31.184 30.300 -0.042 0.000 1.057 256 R HN 0.073 nan 8.270 nan 0.000 0.455 257 P HA -0.049 nan 4.420 nan 0.000 0.269 257 P C -0.627 176.733 177.300 0.100 0.000 1.215 257 P CA -0.399 62.739 63.100 0.063 0.000 0.780 257 P CB 0.449 32.129 31.700 -0.032 0.000 0.898 258 N N 2.217 120.932 118.700 0.025 0.000 2.326 258 N HA -0.051 4.645 4.740 -0.074 0.000 0.239 258 N C 0.793 176.262 175.510 -0.068 0.000 1.301 258 N CA -0.202 52.852 53.050 0.007 0.000 0.909 258 N CB -0.146 38.338 38.487 -0.005 0.000 1.156 258 N HN 0.214 nan 8.380 nan 0.000 0.462 259 L N 0.501 121.675 121.223 -0.081 0.000 2.046 259 L HA -0.031 4.265 4.340 -0.074 0.000 0.208 259 L C 2.501 179.207 176.870 -0.272 0.000 1.077 259 L CA 1.651 56.356 54.840 -0.224 0.000 0.747 259 L CB -0.732 41.240 42.059 -0.145 0.000 0.896 259 L HN 0.815 nan 8.230 nan 0.000 0.432 260 M N -1.104 118.419 119.600 -0.128 0.000 2.080 260 M HA -0.235 4.200 4.480 -0.074 0.000 0.260 260 M C 2.100 178.238 176.300 -0.270 0.000 1.068 260 M CA 2.221 57.421 55.300 -0.166 0.000 1.109 260 M CB -0.181 32.337 32.600 -0.137 0.000 1.342 260 M HN 0.367 nan 8.290 nan 0.000 0.405 261 A N -0.056 122.671 122.820 -0.155 0.000 1.969 261 A HA 0.032 4.307 4.320 -0.074 0.000 0.218 261 A C 2.266 179.769 177.584 -0.135 0.000 1.169 261 A CA 1.583 53.573 52.037 -0.078 0.000 0.635 261 A CB -1.008 17.975 19.000 -0.028 0.000 0.810 261 A HN 0.664 nan 8.150 nan 0.000 0.445 262 A N -0.904 121.749 122.820 -0.278 0.000 1.877 262 A HA -0.128 4.148 4.320 -0.074 0.000 0.216 262 A C 2.098 179.475 177.584 -0.345 0.000 1.186 262 A CA 1.563 53.336 52.037 -0.441 0.000 0.620 262 A CB -0.924 17.565 19.000 -0.850 0.000 0.822 262 A HN 0.630 nan 8.150 nan 0.000 0.443 263 Y N -0.843 119.296 120.300 -0.268 0.000 2.145 263 Y HA -0.284 4.221 4.550 -0.075 0.000 0.286 263 Y C 2.587 178.402 175.900 -0.141 0.000 1.145 263 Y CA 1.837 59.787 58.100 -0.249 0.000 1.148 263 Y CB -0.513 37.789 38.460 -0.262 0.000 0.981 263 Y HN 0.486 nan 8.280 nan 0.000 0.507 264 H N -0.497 118.584 119.070 0.018 0.000 2.321 264 H HA -0.175 4.336 4.556 -0.075 0.000 0.300 264 H C 2.196 177.477 175.328 -0.080 0.000 1.087 264 H CA 1.272 57.298 56.048 -0.037 0.000 1.319 264 H CB -0.194 29.561 29.762 -0.012 0.000 1.379 264 H HN 0.260 nan 8.280 nan 0.000 0.501 265 L N 0.323 121.575 121.223 0.049 0.000 2.093 265 L HA -0.198 4.098 4.340 -0.074 0.000 0.208 265 L C 2.694 179.527 176.870 -0.062 0.000 1.085 265 L CA 1.094 55.925 54.840 -0.016 0.000 0.755 265 L CB -0.260 41.780 42.059 -0.032 0.000 0.904 265 L HN 0.353 nan 8.230 nan 0.000 0.435 266 Q N -0.697 119.045 119.800 -0.098 0.000 2.020 266 Q HA -0.179 4.116 4.340 -0.074 0.000 0.198 266 Q C 2.523 178.410 176.000 -0.189 0.000 0.974 266 Q CA 1.963 57.684 55.803 -0.137 0.000 0.829 266 Q CB -0.000 28.627 28.738 -0.185 0.000 0.894 266 Q HN 0.567 nan 8.270 nan 0.000 0.433 267 C N 0.312 119.475 119.300 -0.228 0.000 2.436 267 C HA -0.117 4.298 4.460 -0.074 0.000 0.277 267 C C 2.629 177.323 174.990 -0.493 0.000 1.241 267 C CA 0.786 59.568 59.018 -0.394 0.000 1.721 267 C CB -0.941 26.592 27.740 -0.345 0.000 2.043 267 C HN 0.600 nan 8.230 nan 0.000 0.472 268 M N 1.156 120.604 119.600 -0.254 0.000 2.319 268 M HA 0.007 4.443 4.480 -0.074 0.000 0.265 268 M C 2.369 178.618 176.300 -0.085 0.000 1.068 268 M CA 1.661 56.872 55.300 -0.149 0.000 1.118 268 M CB -0.723 31.835 32.600 -0.070 0.000 1.395 268 M HN 0.611 nan 8.290 nan 0.000 0.435 269 G N -0.163 108.583 108.800 -0.090 0.000 2.418 269 G HA2 -0.241 3.674 3.960 -0.074 0.000 0.217 269 G HA3 -0.241 3.674 3.960 -0.074 0.000 0.217 269 G C 1.698 176.584 174.900 -0.023 0.000 1.158 269 G CA 1.018 46.092 45.100 -0.044 0.000 0.771 269 G HN 0.542 nan 8.290 nan 0.000 0.545 270 C N 0.190 119.455 119.300 -0.058 0.000 2.453 270 C HA 0.038 4.453 4.460 -0.074 0.000 0.277 270 C C 2.538 177.590 174.990 0.103 0.000 1.262 270 C CA 1.340 60.361 59.018 0.005 0.000 1.718 270 C CB -1.352 26.384 27.740 -0.007 0.000 2.031 270 C HN 0.639 nan 8.230 nan 0.000 0.480 271 H N 0.180 119.258 119.070 0.015 0.000 2.353 271 H HA -0.190 4.320 4.556 -0.076 0.000 0.298 271 H C 2.383 177.712 175.328 0.002 0.000 1.103 271 H CA 1.882 57.936 56.048 0.011 0.000 1.293 271 H CB -0.094 29.670 29.762 0.005 0.000 1.372 271 H HN 0.529 nan 8.280 nan 0.000 0.501 272 K N 0.798 121.272 120.400 0.124 0.000 2.057 272 K HA -0.100 4.176 4.320 -0.074 0.000 0.206 272 K C 2.520 179.151 176.600 0.051 0.000 1.050 272 K CA 1.144 57.469 56.287 0.064 0.000 0.935 272 K CB -0.215 32.307 32.500 0.037 0.000 0.715 272 K HN 0.295 nan 8.250 nan 0.000 0.439 273 G N 1.736 110.567 108.800 0.051 0.000 2.462 273 G HA2 -0.220 3.695 3.960 -0.074 0.000 0.220 273 G HA3 -0.220 3.695 3.960 -0.074 0.000 0.220 273 G C 1.332 176.262 174.900 0.050 0.000 1.121 273 G CA 1.126 46.255 45.100 0.047 0.000 0.758 273 G HN 0.534 nan 8.290 nan 0.000 0.559 274 M N -1.220 118.416 119.600 0.059 0.000 2.589 274 M HA 0.348 4.783 4.480 -0.074 0.000 0.344 274 M C -0.568 175.750 176.300 0.029 0.000 1.168 274 M CA -0.159 55.168 55.300 0.046 0.000 0.956 274 M CB 0.310 32.942 32.600 0.054 0.000 1.370 274 M HN -0.110 nan 8.290 nan 0.000 0.518 275 D N 1.036 121.453 120.400 0.027 0.000 2.699 275 D HA -0.111 4.484 4.640 -0.074 0.000 0.239 275 D C -0.581 175.711 176.300 -0.013 0.000 1.136 275 D CA 0.322 54.328 54.000 0.009 0.000 0.668 275 D CB -1.536 39.266 40.800 0.004 0.000 1.060 275 D HN 0.338 nan 8.370 nan 0.000 0.429 276 V N 0.580 120.481 119.914 -0.021 0.000 2.521 276 V HA 0.242 4.318 4.120 -0.074 0.000 0.286 276 V C 1.781 177.815 176.094 -0.100 0.000 1.034 276 V CA 0.775 63.019 62.300 -0.094 0.000 1.045 276 V CB 1.502 33.199 31.823 -0.210 0.000 0.974 276 V HN 0.461 nan 8.190 nan 0.000 0.480 277 A N 5.505 128.268 122.820 -0.095 0.000 1.970 277 A HA 0.100 4.375 4.320 -0.074 0.000 0.216 277 A C 1.242 178.774 177.584 -0.086 0.000 1.170 277 A CA 0.742 52.735 52.037 -0.073 0.000 0.645 277 A CB 0.073 19.038 19.000 -0.058 0.000 0.816 277 A HN 0.724 nan 8.150 nan 0.000 0.447 278 R N 0.257 120.683 120.500 -0.123 0.000 2.533 278 R HA 0.406 4.702 4.340 -0.074 0.000 0.288 278 R C -3.336 172.853 176.300 -0.185 0.000 1.039 278 R CA -1.564 54.466 56.100 -0.117 0.000 0.909 278 R CB 1.896 32.147 30.300 -0.081 0.000 1.195 278 R HN 0.070 nan 8.270 nan 0.000 0.438 279 P HA 0.320 nan 4.420 nan 0.000 0.290 279 P C -0.898 176.362 177.300 -0.066 0.000 1.276 279 P CA -0.715 62.331 63.100 -0.091 0.000 0.808 279 P CB 0.896 32.566 31.700 -0.050 0.000 0.966 280 R N 1.881 122.353 120.500 -0.048 0.000 2.738 280 R HA 0.074 4.369 4.340 -0.074 0.000 0.268 280 R C 0.867 177.152 176.300 -0.025 0.000 1.062 280 R CA -0.137 55.947 56.100 -0.028 0.000 1.158 280 R CB -0.312 29.970 30.300 -0.029 0.000 1.046 280 R HN 0.449 nan 8.270 nan 0.000 0.493 281 D N 0.220 120.607 120.400 -0.021 0.000 2.310 281 D HA -0.088 4.508 4.640 -0.074 0.000 0.212 281 D C 1.149 177.401 176.300 -0.080 0.000 0.965 281 D CA 1.443 55.411 54.000 -0.054 0.000 0.879 281 D CB 0.012 40.783 40.800 -0.048 0.000 0.921 281 D HN 0.632 nan 8.370 nan 0.000 0.510 282 T N -2.170 112.352 114.554 -0.052 0.000 3.129 282 T HA -0.037 4.268 4.350 -0.074 0.000 0.251 282 T C 0.583 175.258 174.700 -0.041 0.000 1.117 282 T CA -0.325 61.748 62.100 -0.044 0.000 1.034 282 T CB 0.220 69.074 68.868 -0.024 0.000 0.968 282 T HN -0.166 nan 8.240 nan 0.000 0.526 283 D N 0.721 121.088 120.400 -0.055 0.000 2.411 283 D HA 0.206 4.801 4.640 -0.074 0.000 0.225 283 D C 0.375 176.621 176.300 -0.089 0.000 1.156 283 D CA -0.912 53.057 54.000 -0.051 0.000 0.874 283 D CB 0.385 41.155 40.800 -0.050 0.000 1.034 283 D HN 0.213 nan 8.370 nan 0.000 0.502 284 C N 2.418 121.688 119.300 -0.050 0.000 2.697 284 C HA 0.095 4.511 4.460 -0.074 0.000 0.267 284 C C 1.961 176.917 174.990 -0.057 0.000 1.278 284 C CA 0.535 59.511 59.018 -0.070 0.000 1.708 284 C CB -1.295 26.473 27.740 0.047 0.000 1.860 284 C HN 0.779 nan 8.230 nan 0.000 0.589 285 T N -4.897 109.649 114.554 -0.012 0.000 2.975 285 T HA -0.005 4.300 4.350 -0.074 0.000 0.261 285 T C 1.373 176.062 174.700 -0.020 0.000 0.984 285 T CA 0.598 62.736 62.100 0.064 0.000 0.911 285 T CB -0.422 68.533 68.868 0.144 0.000 1.127 285 T HN 0.231 nan 8.240 nan 0.000 0.514 286 T N 1.494 116.003 114.554 -0.074 0.000 2.821 286 T HA -0.055 4.251 4.350 -0.074 0.000 0.267 286 T C 1.879 176.519 174.700 -0.099 0.000 1.046 286 T CA 1.360 63.423 62.100 -0.062 0.000 1.139 286 T CB -0.621 68.214 68.868 -0.055 0.000 0.871 286 T HN 0.512 nan 8.240 nan 0.000 0.454 287 C N 0.985 120.134 119.300 -0.252 0.000 2.514 287 C HA 0.146 4.562 4.460 -0.074 0.000 0.271 287 C C 0.366 175.216 174.990 -0.234 0.000 1.399 287 C CA -0.295 58.560 59.018 -0.270 0.000 1.765 287 C CB -1.188 26.313 27.740 -0.397 0.000 1.893 287 C HN 0.757 nan 8.230 nan 0.000 0.531 288 H N -1.691 117.353 119.070 -0.043 0.000 3.188 288 H HA 0.375 4.887 4.556 -0.074 0.000 0.325 288 H C -0.826 174.558 175.328 0.093 0.000 1.033 288 H CA -0.855 55.192 56.048 -0.001 0.000 1.443 288 H CB -0.095 29.638 29.762 -0.049 0.000 1.968 288 H HN 0.018 nan 8.280 nan 0.000 0.449 289 K N 2.371 122.928 120.400 0.262 0.000 2.414 289 K HA 0.503 4.778 4.320 -0.074 0.000 0.272 289 K C 0.221 177.017 176.600 0.326 0.000 0.993 289 K CA 0.031 56.462 56.287 0.240 0.000 0.964 289 K CB 0.424 33.008 32.500 0.140 0.000 0.925 289 K HN 0.808 nan 8.250 nan 0.000 0.487 290 A N 2.731 125.713 122.820 0.271 0.000 2.483 290 A HA 0.363 4.638 4.320 -0.074 0.000 0.238 290 A C -0.032 177.553 177.584 0.002 0.000 1.070 290 A CA 0.204 52.301 52.037 0.100 0.000 0.770 290 A CB 0.207 19.215 19.000 0.013 0.000 1.008 290 A HN 0.878 nan 8.150 nan 0.000 0.497 291 A N 2.702 125.456 122.820 -0.110 0.000 2.332 291 A HA 0.588 4.864 4.320 -0.074 0.000 0.258 291 A C -2.086 175.465 177.584 -0.056 0.000 1.087 291 A CA -1.210 50.788 52.037 -0.064 0.000 0.802 291 A CB -0.792 18.154 19.000 -0.091 0.000 1.042 291 A HN 0.701 nan 8.150 nan 0.000 0.489 292 P HA 0.475 nan 4.420 nan 0.000 0.262 292 P C 0.027 177.306 177.300 -0.035 0.000 1.199 292 P CA 0.881 63.967 63.100 -0.023 0.000 0.763 292 P CB 0.355 32.047 31.700 -0.013 0.000 0.790 293 K N 0.000 120.380 120.400 -0.034 0.000 2.780 293 K HA 0.000 4.276 4.320 -0.074 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