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 2z2p_1_A DATA FIRST_RESID 2 DATA SEQUENCE EFKLQELNLT NQDTGPYGIT VSDKGKVWIT QHKANMISCI NLDGKITEYE DATA SEQUENCE LPNKGAKVMC LTISSDGEVW FTENAANKIG RITKKGIIKE YTLPNPDSAP DATA SEQUENCE YGITEGPNGD IWFTEMNGNR IGRITDDGKI REYELPNKGS YPSFITLGSD DATA SEQUENCE NALWFTENQN NAIGRITESG DITEFKIPTP ASGPVGITKG NDDALWFVEI DATA SEQUENCE IGNKIGRITT SGEITEFKIP TPNARPHAIT AGAGIDLWFT EWGANKIGRL DATA SEQUENCE TSNNIIEEYP IQIKSAEPAG ICFDGETIWF AMECDKIGKL TLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.544 176.600 -0.093 0.000 1.382 2 E CA 0.000 56.458 56.400 0.096 0.000 0.976 2 E CB 0.000 29.857 29.700 0.261 0.000 0.812 3 F N 0.456 120.391 119.950 -0.026 0.000 2.654 3 F HA 0.640 5.213 4.527 0.077 0.000 0.334 3 F C -0.688 175.043 175.800 -0.114 0.000 1.078 3 F CA -0.622 57.298 58.000 -0.133 0.000 0.986 3 F CB 2.045 40.837 39.000 -0.347 0.000 1.362 3 F HN 0.047 nan 8.300 nan 0.000 0.498 4 K N 1.224 121.660 120.400 0.061 0.000 2.501 4 K HA 0.646 5.047 4.320 0.134 0.000 0.252 4 K C -2.296 174.296 176.600 -0.014 0.000 0.934 4 K CA -0.541 55.752 56.287 0.010 0.000 0.797 4 K CB 1.825 34.317 32.500 -0.013 0.000 1.270 4 K HN 0.490 nan 8.250 nan 0.000 0.431 5 L N 3.605 124.829 121.223 0.003 0.000 2.294 5 L HA 0.491 4.912 4.340 0.134 0.000 0.283 5 L C -1.189 175.676 176.870 -0.008 0.000 1.015 5 L CA 0.108 54.956 54.840 0.012 0.000 0.831 5 L CB 1.335 43.435 42.059 0.069 0.000 1.217 5 L HN 0.755 nan 8.230 nan 0.000 0.420 6 Q N 3.983 123.748 119.800 -0.058 0.000 2.340 6 Q HA 0.443 4.863 4.340 0.134 0.000 0.268 6 Q C -1.355 174.580 176.000 -0.109 0.000 1.031 6 Q CA -0.661 55.096 55.803 -0.077 0.000 0.804 6 Q CB 1.526 30.201 28.738 -0.104 0.000 1.286 6 Q HN 0.620 nan 8.270 nan 0.000 0.448 7 E N 4.612 124.769 120.200 -0.071 0.000 2.129 7 E HA 0.217 4.648 4.350 0.134 0.000 0.268 7 E C -0.939 175.624 176.600 -0.062 0.000 0.900 7 E CA -0.858 55.491 56.400 -0.085 0.000 0.755 7 E CB 1.593 31.272 29.700 -0.035 0.000 1.117 7 E HN 0.484 nan 8.360 nan 0.000 0.410 8 L N 3.332 124.514 121.223 -0.068 0.000 2.313 8 L HA 0.243 4.664 4.340 0.134 0.000 0.282 8 L C -0.396 176.466 176.870 -0.014 0.000 1.092 8 L CA -0.076 54.748 54.840 -0.026 0.000 0.831 8 L CB 0.309 42.373 42.059 0.007 0.000 1.159 8 L HN 0.389 nan 8.230 nan 0.000 0.442 9 N N 4.753 123.449 118.700 -0.007 0.000 2.472 9 N HA 0.233 5.054 4.740 0.134 0.000 0.277 9 N C -0.657 174.853 175.510 0.001 0.000 1.081 9 N CA -0.661 52.389 53.050 -0.000 0.000 0.973 9 N CB 1.375 39.862 38.487 0.001 0.000 1.105 9 N HN 0.498 nan 8.380 nan 0.000 0.470 10 L N 1.367 122.593 121.223 0.004 0.000 2.439 10 L HA 0.127 4.548 4.340 0.134 0.000 0.261 10 L C 1.634 178.502 176.870 -0.004 0.000 1.153 10 L CA 0.451 55.291 54.840 -0.000 0.000 0.808 10 L CB 1.126 43.188 42.059 0.005 0.000 1.126 10 L HN 0.553 nan 8.230 nan 0.000 0.460 11 T N 0.171 114.718 114.554 -0.011 0.000 2.939 11 T HA 0.064 4.494 4.350 0.134 0.000 0.254 11 T C 0.743 175.435 174.700 -0.013 0.000 1.041 11 T CA 0.144 62.236 62.100 -0.013 0.000 1.142 11 T CB -0.120 68.737 68.868 -0.019 0.000 0.874 11 T HN 0.432 nan 8.240 nan 0.000 0.452 12 N N 2.937 121.627 118.700 -0.016 0.000 2.440 12 N HA 0.003 4.824 4.740 0.134 0.000 0.265 12 N C 0.806 176.311 175.510 -0.008 0.000 1.239 12 N CA 0.281 53.322 53.050 -0.016 0.000 0.909 12 N CB 0.812 39.287 38.487 -0.020 0.000 1.066 12 N HN 0.598 nan 8.380 nan 0.000 0.474 13 Q N 0.761 120.556 119.800 -0.008 0.000 2.217 13 Q HA 0.058 4.479 4.340 0.134 0.000 0.217 13 Q C 0.248 176.245 176.000 -0.005 0.000 0.844 13 Q CA -0.154 55.648 55.803 -0.001 0.000 0.957 13 Q CB 0.419 29.158 28.738 0.001 0.000 1.127 13 Q HN 0.418 nan 8.270 nan 0.000 0.503 14 D N 1.757 122.149 120.400 -0.014 0.000 2.234 14 D HA -0.119 4.602 4.640 0.134 0.000 0.205 14 D C 1.830 178.102 176.300 -0.046 0.000 0.962 14 D CA 1.946 55.931 54.000 -0.025 0.000 0.855 14 D CB 0.364 41.147 40.800 -0.027 0.000 0.951 14 D HN 0.325 nan 8.370 nan 0.000 0.500 15 T N -4.009 110.516 114.554 -0.048 0.000 3.071 15 T HA 0.309 4.740 4.350 0.134 0.000 0.239 15 T C 1.467 176.097 174.700 -0.116 0.000 0.997 15 T CA 0.502 62.563 62.100 -0.065 0.000 1.134 15 T CB -0.055 68.799 68.868 -0.024 0.000 0.928 15 T HN 0.245 nan 8.240 nan 0.000 0.453 16 G N 3.834 112.602 108.800 -0.054 0.000 2.734 16 G HA2 -0.052 3.988 3.960 0.134 0.000 0.277 16 G HA3 -0.052 3.988 3.960 0.134 0.000 0.277 16 G C -2.764 172.231 174.900 0.158 0.000 1.099 16 G CA -0.451 44.631 45.100 -0.029 0.000 1.218 16 G HN 0.650 nan 8.290 nan 0.000 0.554 17 P HA 0.284 nan 4.420 nan 0.000 0.276 17 P C -0.128 177.387 177.300 0.357 0.000 1.243 17 P CA 0.038 63.276 63.100 0.230 0.000 0.768 17 P CB 1.377 33.169 31.700 0.154 0.000 0.856 18 Y N 3.569 124.003 120.300 0.222 0.000 3.012 18 Y HA 0.398 5.030 4.550 0.136 0.000 0.236 18 Y C 0.812 176.876 175.900 0.274 0.000 1.017 18 Y CA 0.608 58.862 58.100 0.257 0.000 1.364 18 Y CB 0.261 38.883 38.460 0.269 0.000 1.491 18 Y HN 0.399 nan 8.280 nan 0.000 0.435 19 G N 1.773 110.749 108.800 0.295 0.000 2.356 19 G HA2 0.524 4.565 3.960 0.134 0.000 0.322 19 G HA3 0.524 4.565 3.960 0.134 0.000 0.322 19 G C -1.684 173.334 174.900 0.197 0.000 1.125 19 G CA -0.412 44.811 45.100 0.206 0.000 0.885 19 G HN 0.258 nan 8.290 nan 0.000 0.467 20 I N 0.783 121.465 120.570 0.186 0.000 2.730 20 I HA 0.753 5.003 4.170 0.134 0.000 0.298 20 I C -0.476 175.735 176.117 0.158 0.000 1.089 20 I CA -0.509 60.892 61.300 0.167 0.000 1.041 20 I CB 2.690 40.794 38.000 0.173 0.000 1.235 20 I HN 0.591 nan 8.210 nan 0.000 0.423 21 T N 4.949 119.582 114.554 0.132 0.000 2.853 21 T HA 0.675 5.106 4.350 0.134 0.000 0.311 21 T C -1.403 173.336 174.700 0.066 0.000 1.307 21 T CA -0.362 61.805 62.100 0.112 0.000 1.019 21 T CB 1.460 70.396 68.868 0.114 0.000 1.264 21 T HN 0.288 nan 8.240 nan 0.000 0.497 22 V N 2.468 122.399 119.914 0.027 0.000 3.166 22 V HA 0.905 5.106 4.120 0.134 0.000 0.317 22 V C 0.460 176.584 176.094 0.050 0.000 1.136 22 V CA -0.562 61.723 62.300 -0.024 0.000 1.035 22 V CB 1.802 33.539 31.823 -0.143 0.000 1.110 22 V HN 1.114 nan 8.190 nan 0.000 0.450 23 S N -0.718 115.015 115.700 0.055 0.000 2.921 23 S HA 0.414 4.964 4.470 0.134 0.000 0.315 23 S C -0.075 174.551 174.600 0.043 0.000 1.087 23 S CA -0.387 57.855 58.200 0.070 0.000 0.877 23 S CB 1.375 64.663 63.200 0.147 0.000 1.340 23 S HN 0.584 nan 8.310 nan 0.000 0.622 24 D N 0.828 121.256 120.400 0.047 0.000 2.323 24 D HA 0.320 5.041 4.640 0.134 0.000 0.239 24 D C 0.180 176.500 176.300 0.034 0.000 1.129 24 D CA 0.397 54.419 54.000 0.036 0.000 0.865 24 D CB 0.003 40.825 40.800 0.037 0.000 0.913 24 D HN 0.428 nan 8.370 nan 0.000 0.517 25 K N -1.204 119.217 120.400 0.035 0.000 2.213 25 K HA 0.536 4.936 4.320 0.134 0.000 0.254 25 K C 0.221 176.821 176.600 -0.001 0.000 1.062 25 K CA -0.877 55.420 56.287 0.018 0.000 0.884 25 K CB 1.137 33.649 32.500 0.020 0.000 1.437 25 K HN -0.143 nan 8.250 nan 0.000 0.464 26 G N 2.053 110.842 108.800 -0.018 0.000 3.471 26 G HA2 0.135 4.176 3.960 0.134 0.000 0.254 26 G HA3 0.135 4.176 3.960 0.134 0.000 0.254 26 G C -0.847 173.972 174.900 -0.135 0.000 1.199 26 G CA -0.186 44.879 45.100 -0.059 0.000 1.683 26 G HN 0.330 nan 8.290 nan 0.000 0.625 27 K N 0.572 120.917 120.400 -0.092 0.000 2.285 27 K HA 0.413 4.814 4.320 0.134 0.000 0.286 27 K C 0.056 176.544 176.600 -0.188 0.000 1.072 27 K CA -0.652 55.547 56.287 -0.146 0.000 0.913 27 K CB 2.083 34.572 32.500 -0.018 0.000 1.067 27 K HN 0.094 nan 8.250 nan 0.000 0.479 28 V N -0.112 119.548 119.914 -0.423 0.000 2.407 28 V HA 0.537 4.738 4.120 0.134 0.000 0.278 28 V C -1.093 174.808 176.094 -0.323 0.000 1.037 28 V CA -0.876 61.170 62.300 -0.422 0.000 0.900 28 V CB 0.087 31.407 31.823 -0.839 0.000 0.983 28 V HN 0.630 nan 8.190 nan 0.000 0.459 29 W N 5.469 126.669 121.300 -0.166 0.000 2.475 29 W HA 0.804 5.544 4.660 0.133 0.000 0.317 29 W C -0.072 176.415 176.519 -0.052 0.000 1.046 29 W CA -0.789 56.500 57.345 -0.094 0.000 1.215 29 W CB 1.643 31.056 29.460 -0.078 0.000 1.335 29 W HN 0.828 nan 8.180 nan 0.000 0.471 30 I N 0.607 121.262 120.570 0.141 0.000 2.530 30 I HA 0.742 4.993 4.170 0.134 0.000 0.297 30 I C 0.190 176.384 176.117 0.129 0.000 1.011 30 I CA -0.975 60.403 61.300 0.129 0.000 1.107 30 I CB 1.963 40.015 38.000 0.087 0.000 1.285 30 I HN 0.334 nan 8.210 nan 0.000 0.436 31 T N 1.991 116.640 114.554 0.158 0.000 2.856 31 T HA 0.447 4.877 4.350 0.134 0.000 0.292 31 T C -0.299 174.506 174.700 0.174 0.000 0.980 31 T CA -0.594 61.589 62.100 0.138 0.000 1.091 31 T CB 1.321 70.303 68.868 0.189 0.000 0.936 31 T HN 0.770 nan 8.240 nan 0.000 0.503 32 Q N 1.509 121.374 119.800 0.109 0.000 2.394 32 Q HA 0.232 4.652 4.340 0.134 0.000 0.261 32 Q C 0.269 176.301 176.000 0.054 0.000 1.023 32 Q CA -0.658 55.197 55.803 0.086 0.000 0.720 32 Q CB 0.976 29.731 28.738 0.029 0.000 1.241 32 Q HN 1.074 nan 8.270 nan 0.000 0.483 33 H N 0.412 119.506 119.070 0.041 0.000 2.547 33 H HA 0.099 4.735 4.556 0.134 0.000 0.272 33 H C 0.830 176.160 175.328 0.004 0.000 0.989 33 H CA 0.892 56.939 56.048 -0.000 0.000 1.214 33 H CB 0.446 30.164 29.762 -0.073 0.000 1.389 33 H HN 0.264 nan 8.280 nan 0.000 0.577 34 K N 0.415 120.562 120.400 -0.421 0.000 2.141 34 K HA 0.259 4.660 4.320 0.134 0.000 0.202 34 K C 2.398 178.935 176.600 -0.105 0.000 1.045 34 K CA 0.607 56.739 56.287 -0.259 0.000 0.971 34 K CB 0.119 32.442 32.500 -0.296 0.000 0.795 34 K HN 0.304 nan 8.250 nan 0.000 0.459 35 A N 1.636 124.402 122.820 -0.089 0.000 2.121 35 A HA -0.154 4.246 4.320 0.134 0.000 0.218 35 A C 0.635 178.205 177.584 -0.023 0.000 1.154 35 A CA 1.031 53.041 52.037 -0.044 0.000 0.679 35 A CB -0.536 18.443 19.000 -0.036 0.000 0.795 35 A HN 0.529 nan 8.150 nan 0.000 0.458 36 N N -1.546 117.146 118.700 -0.013 0.000 2.758 36 N HA -0.154 4.667 4.740 0.134 0.000 0.248 36 N C -0.184 175.326 175.510 0.000 0.000 1.076 36 N CA 1.458 54.515 53.050 0.010 0.000 0.696 36 N CB -1.462 37.035 38.487 0.017 0.000 0.979 36 N HN 0.844 nan 8.380 nan 0.000 0.550 37 M N -2.319 117.272 119.600 -0.014 0.000 2.683 37 M HA 0.594 5.155 4.480 0.134 0.000 0.274 37 M C -1.213 175.061 176.300 -0.042 0.000 1.272 37 M CA -0.962 54.324 55.300 -0.024 0.000 0.833 37 M CB 1.809 34.406 32.600 -0.005 0.000 1.708 37 M HN -0.074 nan 8.290 nan 0.000 0.463 38 I N 1.608 122.159 120.570 -0.032 0.000 2.436 38 I HA 0.478 4.729 4.170 0.134 0.000 0.289 38 I C -0.716 175.479 176.117 0.130 0.000 1.010 38 I CA -0.446 60.852 61.300 -0.003 0.000 1.098 38 I CB 2.366 40.271 38.000 -0.157 0.000 1.266 38 I HN 0.775 nan 8.210 nan 0.000 0.434 39 S N 4.349 120.091 115.700 0.070 0.000 2.578 39 S HA 0.522 5.073 4.470 0.134 0.000 0.301 39 S C -0.990 173.517 174.600 -0.156 0.000 1.091 39 S CA -0.593 57.608 58.200 0.002 0.000 1.032 39 S CB 2.086 65.263 63.200 -0.039 0.000 1.064 39 S HN 0.724 nan 8.310 nan 0.000 0.508 40 C N 3.152 122.234 119.300 -0.364 0.000 2.441 40 C HA 0.676 5.217 4.460 0.134 0.000 0.318 40 C C -0.932 173.772 174.990 -0.477 0.000 1.222 40 C CA -0.857 57.700 59.018 -0.769 0.000 1.474 40 C CB -0.984 25.792 27.740 -1.606 0.000 2.125 40 C HN 0.849 nan 8.230 nan 0.000 0.479 41 I N 6.621 126.934 120.570 -0.428 0.000 2.306 41 I HA 0.268 4.518 4.170 0.134 0.000 0.288 41 I C 0.042 175.995 176.117 -0.274 0.000 1.036 41 I CA -0.056 61.077 61.300 -0.279 0.000 1.221 41 I CB 0.434 38.312 38.000 -0.203 0.000 1.385 41 I HN 0.643 nan 8.210 nan 0.000 0.472 42 N N 4.318 122.895 118.700 -0.206 0.000 2.374 42 N HA -0.032 4.789 4.740 0.134 0.000 0.241 42 N C 1.009 176.457 175.510 -0.104 0.000 1.262 42 N CA -0.252 52.708 53.050 -0.150 0.000 0.880 42 N CB 0.647 39.071 38.487 -0.105 0.000 1.105 42 N HN 0.540 nan 8.380 nan 0.000 0.438 43 L N 0.720 121.897 121.223 -0.077 0.000 2.103 43 L HA -0.192 4.229 4.340 0.134 0.000 0.215 43 L C 0.342 177.206 176.870 -0.011 0.000 1.080 43 L CA 1.997 56.814 54.840 -0.039 0.000 0.764 43 L CB -0.142 41.906 42.059 -0.020 0.000 0.890 43 L HN 0.524 nan 8.230 nan 0.000 0.435 44 D N -1.363 119.026 120.400 -0.019 0.000 2.443 44 D HA 0.466 5.187 4.640 0.134 0.000 0.281 44 D C 0.498 176.786 176.300 -0.020 0.000 1.210 44 D CA 0.683 54.678 54.000 -0.008 0.000 0.875 44 D CB 0.377 41.172 40.800 -0.007 0.000 1.125 44 D HN 0.374 nan 8.370 nan 0.000 0.503 45 G N 3.051 111.838 108.800 -0.021 0.000 2.992 45 G HA2 -0.203 3.837 3.960 0.134 0.000 0.229 45 G HA3 -0.203 3.837 3.960 0.134 0.000 0.229 45 G C 0.187 175.059 174.900 -0.047 0.000 1.969 45 G CA -0.385 44.698 45.100 -0.028 0.000 1.603 45 G HN 0.428 nan 8.290 nan 0.000 0.573 46 K N 1.246 121.610 120.400 -0.059 0.000 2.339 46 K HA 0.535 4.936 4.320 0.134 0.000 0.286 46 K C -0.169 176.370 176.600 -0.103 0.000 1.050 46 K CA -0.495 55.749 56.287 -0.072 0.000 0.956 46 K CB 0.345 32.805 32.500 -0.066 0.000 0.990 46 K HN 0.248 nan 8.250 nan 0.000 0.475 47 I N 2.846 123.356 120.570 -0.100 0.000 2.581 47 I HA 0.069 4.320 4.170 0.134 0.000 0.288 47 I C 0.003 176.041 176.117 -0.133 0.000 1.047 47 I CA 0.489 61.714 61.300 -0.125 0.000 1.374 47 I CB 1.750 39.692 38.000 -0.096 0.000 1.423 47 I HN 0.535 nan 8.210 nan 0.000 0.549 48 T N 5.085 119.543 114.554 -0.160 0.000 2.965 48 T HA 0.294 4.725 4.350 0.134 0.000 0.306 48 T C -0.644 173.963 174.700 -0.154 0.000 0.991 48 T CA -0.888 61.110 62.100 -0.170 0.000 1.001 48 T CB 0.665 69.438 68.868 -0.159 0.000 0.984 48 T HN 0.608 nan 8.240 nan 0.000 0.446 49 E N 2.421 122.510 120.200 -0.184 0.000 2.313 49 E HA 0.348 4.779 4.350 0.134 0.000 0.272 49 E C -1.298 175.150 176.600 -0.253 0.000 1.038 49 E CA -0.814 55.521 56.400 -0.109 0.000 0.863 49 E CB 1.099 30.751 29.700 -0.080 0.000 1.060 49 E HN 0.540 nan 8.360 nan 0.000 0.402 50 Y N 0.874 121.147 120.300 -0.045 0.000 2.686 50 Y HA 0.162 4.793 4.550 0.134 0.000 0.331 50 Y C 0.042 175.911 175.900 -0.051 0.000 0.996 50 Y CA -0.785 57.297 58.100 -0.031 0.000 1.293 50 Y CB 1.130 39.588 38.460 -0.003 0.000 1.092 50 Y HN 0.506 nan 8.280 nan 0.000 0.524 51 E N 3.043 123.258 120.200 0.025 0.000 2.299 51 E HA 0.116 4.547 4.350 0.134 0.000 0.272 51 E C -0.713 175.906 176.600 0.032 0.000 1.043 51 E CA -0.241 56.166 56.400 0.011 0.000 0.895 51 E CB 0.767 30.456 29.700 -0.019 0.000 1.011 51 E HN 0.552 nan 8.360 nan 0.000 0.432 52 L N 6.974 128.216 121.223 0.031 0.000 2.439 52 L HA 0.083 4.504 4.340 0.134 0.000 0.269 52 L C -1.334 175.555 176.870 0.033 0.000 1.179 52 L CA -0.894 53.976 54.840 0.050 0.000 0.828 52 L CB 0.052 42.150 42.059 0.065 0.000 1.106 52 L HN 0.460 nan 8.230 nan 0.000 0.467 53 P HA -0.073 nan 4.420 nan 0.000 0.216 53 P C -0.416 176.890 177.300 0.009 0.000 1.153 53 P CA 1.243 64.351 63.100 0.012 0.000 0.848 53 P CB 0.238 31.939 31.700 0.002 0.000 0.787 54 N N -0.176 118.533 118.700 0.014 0.000 2.361 54 N HA 0.187 5.008 4.740 0.134 0.000 0.302 54 N C -0.240 175.282 175.510 0.019 0.000 1.074 54 N CA -0.537 52.520 53.050 0.012 0.000 0.850 54 N CB 1.712 40.204 38.487 0.007 0.000 1.228 54 N HN -0.028 nan 8.380 nan 0.000 0.491 55 K N -0.003 120.406 120.400 0.015 0.000 2.144 55 K HA 0.340 4.741 4.320 0.134 0.000 0.270 55 K C 0.691 177.305 176.600 0.023 0.000 1.005 55 K CA -0.267 56.031 56.287 0.018 0.000 0.932 55 K CB 1.028 33.535 32.500 0.011 0.000 1.021 55 K HN 0.838 nan 8.250 nan 0.000 0.462 56 G N 0.895 109.713 108.800 0.029 0.000 2.130 56 G HA2 -0.261 3.780 3.960 0.134 0.000 0.216 56 G HA3 -0.261 3.780 3.960 0.134 0.000 0.216 56 G C 0.670 175.596 174.900 0.043 0.000 0.999 56 G CA 0.174 45.295 45.100 0.035 0.000 0.686 56 G HN 0.662 nan 8.290 nan 0.000 0.515 57 A N -0.118 122.734 122.820 0.053 0.000 2.016 57 A HA 0.505 4.906 4.320 0.134 0.000 0.217 57 A C 1.559 179.188 177.584 0.074 0.000 1.162 57 A CA 2.117 54.193 52.037 0.065 0.000 0.662 57 A CB -0.170 18.883 19.000 0.087 0.000 0.812 57 A HN 1.478 nan 8.150 nan 0.000 0.450 58 K N -0.247 120.204 120.400 0.084 0.000 3.619 58 K HA -0.110 4.290 4.320 0.134 0.000 0.275 58 K C -0.779 175.873 176.600 0.086 0.000 0.993 58 K CA 0.241 56.581 56.287 0.088 0.000 0.787 58 K CB -1.728 30.798 32.500 0.043 0.000 1.431 58 K HN 0.249 nan 8.250 nan 0.000 0.451 59 V N 4.149 124.140 119.914 0.127 0.000 2.458 59 V HA -0.109 4.091 4.120 0.134 0.000 0.287 59 V C 1.659 177.832 176.094 0.130 0.000 1.009 59 V CA 0.343 62.736 62.300 0.154 0.000 1.091 59 V CB 0.739 32.629 31.823 0.112 0.000 0.960 59 V HN 0.443 nan 8.190 nan 0.000 0.476 60 M N 2.930 122.606 119.600 0.127 0.000 2.305 60 M HA 0.243 4.804 4.480 0.134 0.000 0.161 60 M C 0.755 177.184 176.300 0.214 0.000 1.426 60 M CA 0.425 55.804 55.300 0.132 0.000 1.280 60 M CB -0.019 32.623 32.600 0.071 0.000 0.834 60 M HN 0.582 nan 8.290 nan 0.000 0.454 61 C N 2.387 121.661 119.300 -0.043 0.000 2.443 61 C HA 0.715 5.255 4.460 0.134 0.000 0.369 61 C C 0.436 175.494 174.990 0.114 0.000 1.241 61 C CA -0.910 58.088 59.018 -0.034 0.000 2.413 61 C CB 0.488 28.039 27.740 -0.316 0.000 2.451 61 C HN 0.612 nan 8.230 nan 0.000 0.595 62 L N 0.089 121.405 121.223 0.154 0.000 2.479 62 L HA 0.940 5.361 4.340 0.134 0.000 0.255 62 L C -0.772 176.198 176.870 0.167 0.000 1.026 62 L CA -0.114 54.845 54.840 0.199 0.000 0.842 62 L CB 2.124 44.303 42.059 0.198 0.000 1.444 62 L HN 0.620 nan 8.230 nan 0.000 0.409 63 T N 0.747 115.399 114.554 0.164 0.000 2.885 63 T HA 0.568 4.999 4.350 0.134 0.000 0.322 63 T C -1.415 173.336 174.700 0.085 0.000 1.387 63 T CA -0.436 61.739 62.100 0.126 0.000 1.041 63 T CB 1.458 70.409 68.868 0.139 0.000 1.287 63 T HN 0.618 nan 8.240 nan 0.000 0.491 64 I N 4.365 124.952 120.570 0.027 0.000 2.304 64 I HA 0.312 4.563 4.170 0.134 0.000 0.291 64 I C 1.102 177.247 176.117 0.046 0.000 1.018 64 I CA -0.578 60.705 61.300 -0.029 0.000 1.260 64 I CB 1.468 39.402 38.000 -0.110 0.000 1.390 64 I HN 0.751 nan 8.210 nan 0.000 0.475 65 S N 3.605 119.371 115.700 0.110 0.000 2.624 65 S HA 0.175 4.725 4.470 0.134 0.000 0.263 65 S C 1.143 175.783 174.600 0.065 0.000 1.287 65 S CA -0.643 57.616 58.200 0.098 0.000 0.990 65 S CB 1.430 64.728 63.200 0.164 0.000 0.950 65 S HN 0.591 nan 8.310 nan 0.000 0.561 66 S N 0.930 116.661 115.700 0.051 0.000 2.419 66 S HA -0.096 4.454 4.470 0.134 0.000 0.233 66 S C 0.745 175.374 174.600 0.049 0.000 1.016 66 S CA 1.448 59.675 58.200 0.044 0.000 0.974 66 S CB -0.680 62.543 63.200 0.038 0.000 0.786 66 S HN 0.944 nan 8.310 nan 0.000 0.492 67 D N -0.130 120.310 120.400 0.067 0.000 2.561 67 D HA 0.408 5.128 4.640 0.134 0.000 0.232 67 D C 0.841 177.175 176.300 0.058 0.000 1.198 67 D CA 0.130 54.169 54.000 0.065 0.000 0.826 67 D CB -0.569 40.276 40.800 0.076 0.000 0.992 67 D HN 0.197 nan 8.370 nan 0.000 0.490 68 G N 0.151 108.975 108.800 0.039 0.000 2.225 68 G HA2 -0.287 3.754 3.960 0.134 0.000 0.264 68 G HA3 -0.287 3.754 3.960 0.134 0.000 0.264 68 G C -0.328 174.549 174.900 -0.039 0.000 1.060 68 G CA -0.149 44.952 45.100 0.003 0.000 0.833 68 G HN 0.467 nan 8.290 nan 0.000 0.498 69 E N -1.166 119.030 120.200 -0.007 0.000 2.256 69 E HA 0.555 4.986 4.350 0.134 0.000 0.267 69 E C -0.278 176.249 176.600 -0.122 0.000 0.892 69 E CA -1.086 55.269 56.400 -0.076 0.000 0.775 69 E CB 2.589 32.306 29.700 0.030 0.000 1.207 69 E HN 0.099 nan 8.360 nan 0.000 0.420 70 V N 2.472 122.181 119.914 -0.342 0.000 2.348 70 V HA 0.234 4.435 4.120 0.134 0.000 0.270 70 V C -0.950 175.079 176.094 -0.110 0.000 1.037 70 V CA -0.651 61.459 62.300 -0.318 0.000 0.872 70 V CB -0.224 31.193 31.823 -0.678 0.000 1.002 70 V HN 0.564 nan 8.190 nan 0.000 0.464 71 W N 5.859 127.160 121.300 0.001 0.000 2.551 71 W HA 0.775 5.515 4.660 0.134 0.000 0.330 71 W C -0.288 176.316 176.519 0.141 0.000 1.063 71 W CA -0.624 56.734 57.345 0.022 0.000 1.222 71 W CB 1.576 31.018 29.460 -0.030 0.000 1.349 71 W HN 0.593 nan 8.180 nan 0.000 0.536 72 F N -0.322 119.710 119.950 0.137 0.000 2.645 72 F HA 0.787 5.395 4.527 0.134 0.000 0.310 72 F C -0.321 175.496 175.800 0.029 0.000 1.102 72 F CA -1.462 56.577 58.000 0.065 0.000 0.952 72 F CB 0.949 39.964 39.000 0.026 0.000 1.326 72 F HN 0.198 nan 8.300 nan 0.000 0.456 73 T N -1.562 113.060 114.554 0.114 0.000 2.902 73 T HA 0.533 4.964 4.350 0.134 0.000 0.283 73 T C -0.867 173.892 174.700 0.098 0.000 1.009 73 T CA -0.765 61.327 62.100 -0.014 0.000 1.051 73 T CB 1.728 70.580 68.868 -0.028 0.000 0.999 73 T HN 0.745 nan 8.240 nan 0.000 0.474 74 E N 2.150 122.366 120.200 0.026 0.000 2.121 74 E HA 0.190 4.620 4.350 0.134 0.000 0.255 74 E C 0.793 177.418 176.600 0.041 0.000 0.906 74 E CA -0.468 55.975 56.400 0.073 0.000 0.745 74 E CB 0.795 30.531 29.700 0.059 0.000 1.155 74 E HN 0.723 nan 8.360 nan 0.000 0.424 75 N N 2.672 121.407 118.700 0.058 0.000 2.166 75 N HA -0.171 4.650 4.740 0.134 0.000 0.186 75 N C 1.185 176.715 175.510 0.033 0.000 1.019 75 N CA 1.176 54.256 53.050 0.050 0.000 0.856 75 N CB 0.219 38.740 38.487 0.057 0.000 0.993 75 N HN 0.421 nan 8.380 nan 0.000 0.426 76 A N -0.607 122.233 122.820 0.033 0.000 2.303 76 A HA 0.455 4.855 4.320 0.134 0.000 0.217 76 A C 1.527 179.126 177.584 0.024 0.000 1.205 76 A CA 0.398 52.452 52.037 0.028 0.000 0.875 76 A CB 0.234 19.253 19.000 0.031 0.000 0.910 76 A HN 0.334 nan 8.150 nan 0.000 0.501 77 A N -0.449 122.385 122.820 0.023 0.000 2.390 77 A HA 0.283 4.684 4.320 0.134 0.000 0.232 77 A C 0.798 178.382 177.584 0.000 0.000 1.233 77 A CA 0.352 52.397 52.037 0.013 0.000 0.907 77 A CB -0.585 18.426 19.000 0.018 0.000 0.967 77 A HN 0.570 nan 8.150 nan 0.000 0.512 78 N N -0.399 118.301 118.700 0.000 0.000 2.714 78 N HA -0.164 4.657 4.740 0.134 0.000 0.253 78 N C -0.768 174.723 175.510 -0.032 0.000 1.024 78 N CA 1.059 54.105 53.050 -0.007 0.000 0.726 78 N CB -0.656 37.833 38.487 0.003 0.000 0.908 78 N HN 0.633 nan 8.380 nan 0.000 0.542 79 K N 0.420 120.785 120.400 -0.059 0.000 2.482 79 K HA 0.555 4.955 4.320 0.134 0.000 0.257 79 K C -0.605 175.882 176.600 -0.189 0.000 0.969 79 K CA -0.838 55.389 56.287 -0.100 0.000 0.842 79 K CB 1.360 33.809 32.500 -0.085 0.000 1.359 79 K HN 0.013 nan 8.250 nan 0.000 0.441 80 I N 1.858 122.298 120.570 -0.216 0.000 2.378 80 I HA 0.358 4.609 4.170 0.134 0.000 0.291 80 I C 0.583 176.514 176.117 -0.310 0.000 0.992 80 I CA -0.384 60.740 61.300 -0.293 0.000 1.154 80 I CB 0.920 38.719 38.000 -0.335 0.000 1.315 80 I HN 0.707 nan 8.210 nan 0.000 0.448 81 G N 5.681 113.998 108.800 -0.804 0.000 2.461 81 G HA2 0.732 4.773 3.960 0.134 0.000 0.329 81 G HA3 0.732 4.773 3.960 0.134 0.000 0.329 81 G C -0.690 173.455 174.900 -1.258 0.000 1.170 81 G CA -0.648 43.605 45.100 -1.412 0.000 0.935 81 G HN 0.604 nan 8.290 nan 0.000 0.492 82 R N 0.898 120.894 120.500 -0.840 0.000 2.523 82 R HA 0.278 4.699 4.340 0.134 0.000 0.278 82 R C -1.749 174.340 176.300 -0.352 0.000 1.150 82 R CA -0.632 54.986 56.100 -0.803 0.000 0.987 82 R CB 1.228 30.746 30.300 -1.303 0.000 1.232 82 R HN 0.441 nan 8.270 nan 0.000 0.424 83 I N 4.377 124.789 120.570 -0.263 0.000 2.321 83 I HA 0.200 4.451 4.170 0.134 0.000 0.291 83 I C 0.946 176.900 176.117 -0.271 0.000 0.998 83 I CA -0.507 60.654 61.300 -0.231 0.000 1.227 83 I CB 1.932 39.735 38.000 -0.328 0.000 1.368 83 I HN 0.649 nan 8.210 nan 0.000 0.466 84 T N 2.313 116.762 114.554 -0.174 0.000 2.816 84 T HA 0.216 4.647 4.350 0.134 0.000 0.282 84 T C 1.158 175.819 174.700 -0.064 0.000 0.993 84 T CA -0.762 61.270 62.100 -0.113 0.000 0.994 84 T CB 1.173 70.005 68.868 -0.061 0.000 1.025 84 T HN 0.409 nan 8.240 nan 0.000 0.529 85 K N 0.809 121.191 120.400 -0.029 0.000 2.286 85 K HA -0.092 4.309 4.320 0.134 0.000 0.203 85 K C 2.317 178.942 176.600 0.043 0.000 1.045 85 K CA 1.666 57.959 56.287 0.010 0.000 0.935 85 K CB -0.727 31.785 32.500 0.020 0.000 0.737 85 K HN 0.844 nan 8.250 nan 0.000 0.460 86 K N 0.024 120.446 120.400 0.036 0.000 2.404 86 K HA 0.137 4.538 4.320 0.134 0.000 0.194 86 K C 1.150 177.802 176.600 0.086 0.000 1.023 86 K CA 0.895 57.213 56.287 0.053 0.000 1.094 86 K CB -0.308 32.213 32.500 0.035 0.000 0.841 86 K HN 0.322 nan 8.250 nan 0.000 0.523 87 G N 0.673 109.538 108.800 0.108 0.000 2.159 87 G HA2 -0.212 3.829 3.960 0.134 0.000 0.256 87 G HA3 -0.212 3.829 3.960 0.134 0.000 0.256 87 G C 0.297 175.326 174.900 0.213 0.000 0.977 87 G CA 0.296 45.534 45.100 0.231 0.000 0.652 87 G HN 1.242 nan 8.290 nan 0.000 0.531 88 I N -1.451 119.172 120.570 0.088 0.000 2.488 88 I HA 0.788 5.038 4.170 0.134 0.000 0.299 88 I C 0.386 176.511 176.117 0.012 0.000 0.984 88 I CA -1.462 59.872 61.300 0.058 0.000 1.250 88 I CB 1.170 39.182 38.000 0.019 0.000 1.389 88 I HN -0.017 nan 8.210 nan 0.000 0.488 89 I N 5.225 125.807 120.570 0.020 0.000 2.321 89 I HA 0.381 4.631 4.170 0.134 0.000 0.291 89 I C 0.026 176.078 176.117 -0.108 0.000 0.998 89 I CA -0.541 60.755 61.300 -0.006 0.000 1.227 89 I CB 1.021 39.072 38.000 0.085 0.000 1.368 89 I HN 0.529 nan 8.210 nan 0.000 0.466 90 K N 6.149 126.412 120.400 -0.230 0.000 2.164 90 K HA 0.541 4.942 4.320 0.134 0.000 0.258 90 K C -0.878 175.359 176.600 -0.605 0.000 0.951 90 K CA -0.537 55.495 56.287 -0.425 0.000 0.844 90 K CB 1.733 33.953 32.500 -0.466 0.000 1.099 90 K HN 0.538 nan 8.250 nan 0.000 0.435 91 E N 2.306 122.095 120.200 -0.684 0.000 2.248 91 E HA 0.314 4.745 4.350 0.134 0.000 0.267 91 E C -1.332 174.857 176.600 -0.685 0.000 0.877 91 E CA -0.691 55.364 56.400 -0.576 0.000 0.759 91 E CB 1.606 31.141 29.700 -0.276 0.000 1.182 91 E HN 0.333 nan 8.360 nan 0.000 0.418 92 Y N 0.698 120.907 120.300 -0.152 0.000 2.326 92 Y HA 0.268 4.898 4.550 0.134 0.000 0.331 92 Y C 0.111 175.946 175.900 -0.108 0.000 0.962 92 Y CA -1.008 57.029 58.100 -0.105 0.000 1.167 92 Y CB 1.727 40.141 38.460 -0.077 0.000 1.148 92 Y HN 0.305 nan 8.280 nan 0.000 0.463 93 T N 4.647 119.227 114.554 0.043 0.000 2.907 93 T HA 0.345 4.776 4.350 0.134 0.000 0.298 93 T C 0.316 175.029 174.700 0.022 0.000 1.017 93 T CA -0.490 61.615 62.100 0.009 0.000 1.118 93 T CB 0.433 69.300 68.868 -0.002 0.000 0.948 93 T HN 0.393 nan 8.240 nan 0.000 0.531 94 L N 4.307 125.534 121.223 0.006 0.000 2.439 94 L HA 0.239 4.660 4.340 0.134 0.000 0.261 94 L C -1.154 175.726 176.870 0.016 0.000 1.153 94 L CA -2.056 52.797 54.840 0.022 0.000 0.808 94 L CB 0.554 42.634 42.059 0.035 0.000 1.126 94 L HN 0.446 nan 8.230 nan 0.000 0.460 95 P HA -0.098 nan 4.420 nan 0.000 0.215 95 P C -0.495 176.804 177.300 -0.003 0.000 1.153 95 P CA 1.243 64.340 63.100 -0.004 0.000 0.853 95 P CB 0.162 31.849 31.700 -0.022 0.000 0.788 96 N N -0.788 117.913 118.700 0.002 0.000 2.443 96 N HA 0.297 5.118 4.740 0.134 0.000 0.295 96 N C -2.696 172.820 175.510 0.009 0.000 1.076 96 N CA -1.952 51.100 53.050 0.003 0.000 0.919 96 N CB 0.066 38.554 38.487 0.002 0.000 1.176 96 N HN -0.068 nan 8.380 nan 0.000 0.487 97 P HA 0.036 nan 4.420 nan 0.000 0.266 97 P C -0.605 176.704 177.300 0.015 0.000 1.195 97 P CA 0.421 63.527 63.100 0.010 0.000 0.768 97 P CB 0.282 31.987 31.700 0.008 0.000 0.838 98 D N 0.864 121.274 120.400 0.017 0.000 2.689 98 D HA -0.142 4.578 4.640 0.134 0.000 0.237 98 D C 0.421 176.739 176.300 0.030 0.000 1.148 98 D CA 1.126 55.140 54.000 0.023 0.000 0.656 98 D CB -1.348 39.466 40.800 0.024 0.000 1.050 98 D HN 0.187 nan 8.370 nan 0.000 0.426 99 S N -0.135 115.584 115.700 0.031 0.000 2.436 99 S HA 0.206 4.757 4.470 0.134 0.000 0.228 99 S C 1.283 175.909 174.600 0.043 0.000 1.014 99 S CA 0.397 58.621 58.200 0.041 0.000 0.950 99 S CB 0.367 63.599 63.200 0.052 0.000 0.784 99 S HN 1.174 nan 8.310 nan 0.000 0.504 100 A N 1.474 124.316 122.820 0.038 0.000 2.734 100 A HA -0.080 4.320 4.320 0.134 0.000 0.294 100 A C -2.524 175.089 177.584 0.048 0.000 1.455 100 A CA -0.166 51.891 52.037 0.033 0.000 0.730 100 A CB -2.067 16.947 19.000 0.023 0.000 1.077 100 A HN 0.375 nan 8.150 nan 0.000 0.448 101 P HA 0.285 nan 4.420 nan 0.000 0.268 101 P C 0.216 177.595 177.300 0.131 0.000 1.205 101 P CA 0.624 63.782 63.100 0.096 0.000 0.771 101 P CB 0.683 32.378 31.700 -0.009 0.000 0.858 102 Y N 2.903 123.201 120.300 -0.003 0.000 3.223 102 Y HA 0.404 5.034 4.550 0.134 0.000 0.159 102 Y C 1.175 177.053 175.900 -0.037 0.000 0.875 102 Y CA 0.818 58.887 58.100 -0.051 0.000 1.850 102 Y CB -0.103 38.275 38.460 -0.138 0.000 1.362 102 Y HN 0.424 nan 8.280 nan 0.000 0.341 103 G N 1.845 110.537 108.800 -0.180 0.000 2.569 103 G HA2 0.414 4.455 3.960 0.134 0.000 0.249 103 G HA3 0.414 4.455 3.960 0.134 0.000 0.249 103 G C -1.374 173.548 174.900 0.037 0.000 1.216 103 G CA -0.082 44.882 45.100 -0.226 0.000 0.845 103 G HN 0.445 nan 8.290 nan 0.000 0.568 104 I N -0.199 120.422 120.570 0.084 0.000 2.743 104 I HA 0.582 4.833 4.170 0.134 0.000 0.292 104 I C -0.666 175.558 176.117 0.178 0.000 1.343 104 I CA -0.313 61.092 61.300 0.176 0.000 1.038 104 I CB 2.388 40.484 38.000 0.160 0.000 1.311 104 I HN 0.757 nan 8.210 nan 0.000 0.426 105 T N 4.550 119.217 114.554 0.188 0.000 2.769 105 T HA 0.289 4.720 4.350 0.134 0.000 0.306 105 T C -1.674 173.107 174.700 0.134 0.000 1.400 105 T CA -0.491 61.701 62.100 0.152 0.000 1.007 105 T CB 1.722 70.683 68.868 0.156 0.000 1.392 105 T HN 0.721 nan 8.240 nan 0.000 0.500 106 E N 0.611 120.865 120.200 0.090 0.000 2.301 106 E HA 0.573 5.003 4.350 0.134 0.000 0.275 106 E C 0.365 177.029 176.600 0.106 0.000 1.030 106 E CA -0.556 55.888 56.400 0.073 0.000 0.852 106 E CB 0.760 30.476 29.700 0.027 0.000 1.060 106 E HN 0.753 nan 8.360 nan 0.000 0.401 107 G N 3.315 112.243 108.800 0.214 0.000 2.528 107 G HA2 0.228 4.269 3.960 0.134 0.000 0.289 107 G HA3 0.228 4.269 3.960 0.134 0.000 0.289 107 G C -1.883 173.075 174.900 0.096 0.000 1.192 107 G CA -1.158 44.035 45.100 0.154 0.000 0.921 107 G HN 0.497 nan 8.290 nan 0.000 0.512 108 P HA -0.079 nan 4.420 nan 0.000 0.221 108 P C 1.362 178.698 177.300 0.060 0.000 1.150 108 P CA 0.899 64.024 63.100 0.042 0.000 0.800 108 P CB 0.195 31.907 31.700 0.020 0.000 0.787 109 N N -1.135 117.620 118.700 0.092 0.000 2.336 109 N HA 0.051 4.872 4.740 0.134 0.000 0.189 109 N C 1.296 176.836 175.510 0.050 0.000 1.113 109 N CA 0.981 54.074 53.050 0.070 0.000 0.858 109 N CB -0.351 38.183 38.487 0.079 0.000 0.970 109 N HN 0.210 nan 8.380 nan 0.000 0.471 110 G N -0.037 108.795 108.800 0.053 0.000 2.259 110 G HA2 -0.229 3.812 3.960 0.134 0.000 0.217 110 G HA3 -0.229 3.812 3.960 0.134 0.000 0.217 110 G C -0.478 174.395 174.900 -0.045 0.000 1.001 110 G CA 0.042 45.148 45.100 0.009 0.000 0.627 110 G HN 0.440 nan 8.290 nan 0.000 0.501 111 D N 1.019 121.408 120.400 -0.017 0.000 2.419 111 D HA 0.365 5.086 4.640 0.134 0.000 0.236 111 D C 0.827 177.041 176.300 -0.142 0.000 1.165 111 D CA 0.250 54.166 54.000 -0.141 0.000 0.882 111 D CB 0.625 41.321 40.800 -0.173 0.000 1.201 111 D HN 0.157 nan 8.370 nan 0.000 0.443 112 I N 1.802 122.145 120.570 -0.379 0.000 2.321 112 I HA 0.201 4.452 4.170 0.134 0.000 0.291 112 I C -0.389 175.664 176.117 -0.106 0.000 0.998 112 I CA -0.579 60.542 61.300 -0.298 0.000 1.227 112 I CB 0.307 37.825 38.000 -0.803 0.000 1.368 112 I HN 0.248 nan 8.210 nan 0.000 0.466 113 W N 7.921 129.184 121.300 -0.063 0.000 2.570 113 W HA 0.626 5.367 4.660 0.135 0.000 0.337 113 W C -0.249 176.291 176.519 0.035 0.000 1.067 113 W CA -0.460 56.813 57.345 -0.119 0.000 1.229 113 W CB 1.133 30.522 29.460 -0.117 0.000 1.355 113 W HN 0.301 nan 8.180 nan 0.000 0.555 114 F N -0.939 119.102 119.950 0.151 0.000 2.686 114 F HA 0.797 5.405 4.527 0.134 0.000 0.311 114 F C -0.288 175.534 175.800 0.038 0.000 1.128 114 F CA -1.596 56.445 58.000 0.070 0.000 0.946 114 F CB 0.874 39.883 39.000 0.015 0.000 1.336 114 F HN 0.209 nan 8.300 nan 0.000 0.457 115 T N -1.738 112.940 114.554 0.207 0.000 2.895 115 T HA 0.641 5.071 4.350 0.134 0.000 0.283 115 T C -0.970 173.819 174.700 0.148 0.000 1.014 115 T CA -0.724 61.423 62.100 0.079 0.000 1.037 115 T CB 1.823 70.730 68.868 0.064 0.000 1.006 115 T HN 0.731 nan 8.240 nan 0.000 0.468 116 E N 2.459 122.698 120.200 0.065 0.000 2.145 116 E HA 0.322 4.752 4.350 0.134 0.000 0.262 116 E C 0.725 177.324 176.600 -0.002 0.000 0.883 116 E CA -0.511 55.929 56.400 0.067 0.000 0.748 116 E CB 1.707 31.454 29.700 0.079 0.000 1.140 116 E HN 0.657 nan 8.360 nan 0.000 0.417 117 M N 1.573 121.137 119.600 -0.059 0.000 2.081 117 M HA -0.086 4.475 4.480 0.134 0.000 0.261 117 M C 1.367 177.681 176.300 0.024 0.000 1.075 117 M CA 1.694 56.880 55.300 -0.190 0.000 1.133 117 M CB -0.444 31.808 32.600 -0.580 0.000 1.330 117 M HN 0.449 nan 8.290 nan 0.000 0.414 118 N N 0.269 119.009 118.700 0.067 0.000 2.244 118 N HA -0.073 4.748 4.740 0.134 0.000 0.183 118 N C 1.836 177.390 175.510 0.073 0.000 1.016 118 N CA 0.823 53.941 53.050 0.114 0.000 0.866 118 N CB -0.248 38.293 38.487 0.091 0.000 0.980 118 N HN 0.424 nan 8.380 nan 0.000 0.430 119 G N 0.987 109.817 108.800 0.049 0.000 2.443 119 G HA2 -0.242 3.799 3.960 0.134 0.000 0.219 119 G HA3 -0.242 3.799 3.960 0.134 0.000 0.219 119 G C 0.456 175.373 174.900 0.028 0.000 1.131 119 G CA 0.256 45.377 45.100 0.035 0.000 0.775 119 G HN 0.325 nan 8.290 nan 0.000 0.547 120 N N -0.539 118.182 118.700 0.034 0.000 2.708 120 N HA -0.169 4.652 4.740 0.134 0.000 0.255 120 N C -0.042 175.468 175.510 -0.000 0.000 1.046 120 N CA 1.195 54.263 53.050 0.030 0.000 0.715 120 N CB -0.922 37.593 38.487 0.047 0.000 0.895 120 N HN 0.880 nan 8.380 nan 0.000 0.545 121 R N -0.863 119.618 120.500 -0.032 0.000 2.644 121 R HA 0.431 4.852 4.340 0.134 0.000 0.257 121 R C -0.962 175.263 176.300 -0.125 0.000 1.082 121 R CA -1.079 54.983 56.100 -0.063 0.000 0.927 121 R CB 0.598 30.867 30.300 -0.051 0.000 1.258 121 R HN -0.062 nan 8.270 nan 0.000 0.459 122 I N 1.883 122.360 120.570 -0.156 0.000 2.575 122 I HA 0.363 4.613 4.170 0.134 0.000 0.285 122 I C 1.068 177.028 176.117 -0.261 0.000 1.085 122 I CA 0.187 61.367 61.300 -0.201 0.000 1.403 122 I CB 0.910 38.815 38.000 -0.159 0.000 1.409 122 I HN 0.899 nan 8.210 nan 0.000 0.557 123 G N 5.353 113.769 108.800 -0.640 0.000 2.601 123 G HA2 0.738 4.779 3.960 0.134 0.000 0.317 123 G HA3 0.738 4.779 3.960 0.134 0.000 0.317 123 G C -0.768 173.340 174.900 -1.319 0.000 1.246 123 G CA -0.693 43.642 45.100 -1.276 0.000 1.012 123 G HN 0.623 nan 8.290 nan 0.000 0.494 124 R N -0.568 119.220 120.500 -1.187 0.000 2.560 124 R HA 0.456 4.877 4.340 0.134 0.000 0.267 124 R C -2.227 173.802 176.300 -0.452 0.000 1.150 124 R CA -0.587 54.922 56.100 -0.985 0.000 0.997 124 R CB 1.415 30.986 30.300 -1.217 0.000 1.250 124 R HN 0.542 nan 8.270 nan 0.000 0.433 125 I N 3.147 123.524 120.570 -0.321 0.000 2.686 125 I HA 0.508 4.758 4.170 0.134 0.000 0.295 125 I C -0.772 175.133 176.117 -0.354 0.000 1.114 125 I CA -0.454 60.705 61.300 -0.235 0.000 1.038 125 I CB 2.562 40.508 38.000 -0.091 0.000 1.238 125 I HN 0.821 nan 8.210 nan 0.000 0.420 126 T N 0.670 115.055 114.554 -0.280 0.000 2.918 126 T HA 0.374 4.804 4.350 0.134 0.000 0.286 126 T C 0.504 175.128 174.700 -0.126 0.000 1.026 126 T CA -0.536 61.437 62.100 -0.212 0.000 1.031 126 T CB 1.697 70.479 68.868 -0.143 0.000 1.046 126 T HN 0.587 nan 8.240 nan 0.000 0.479 127 D N 1.276 121.673 120.400 -0.005 0.000 2.154 127 D HA -0.097 4.624 4.640 0.134 0.000 0.190 127 D C 0.017 176.371 176.300 0.089 0.000 1.003 127 D CA 1.998 56.098 54.000 0.166 0.000 0.849 127 D CB -0.330 40.564 40.800 0.157 0.000 0.942 127 D HN 0.863 nan 8.370 nan 0.000 0.446 128 D N -0.827 119.590 120.400 0.028 0.000 2.316 128 D HA 0.413 5.133 4.640 0.134 0.000 0.245 128 D C 0.492 176.761 176.300 -0.052 0.000 1.171 128 D CA -0.343 53.667 54.000 0.017 0.000 0.856 128 D CB 1.379 42.192 40.800 0.021 0.000 1.090 128 D HN 0.068 nan 8.370 nan 0.000 0.476 129 G N 2.592 111.351 108.800 -0.068 0.000 3.717 129 G HA2 -0.025 4.016 3.960 0.134 0.000 0.258 129 G HA3 -0.025 4.016 3.960 0.134 0.000 0.258 129 G C 0.234 175.026 174.900 -0.180 0.000 1.088 129 G CA -0.603 44.325 45.100 -0.286 0.000 1.737 129 G HN 0.232 nan 8.290 nan 0.000 0.648 130 K N 1.004 121.322 120.400 -0.136 0.000 2.298 130 K HA 0.359 4.760 4.320 0.134 0.000 0.280 130 K C -0.449 176.063 176.600 -0.146 0.000 1.032 130 K CA -0.218 56.002 56.287 -0.112 0.000 0.958 130 K CB 0.818 33.261 32.500 -0.096 0.000 0.978 130 K HN 0.188 nan 8.250 nan 0.000 0.472 131 I N 5.170 125.668 120.570 -0.121 0.000 2.465 131 I HA 0.385 4.635 4.170 0.134 0.000 0.291 131 I C -0.019 175.984 176.117 -0.189 0.000 1.014 131 I CA -0.878 60.345 61.300 -0.129 0.000 1.093 131 I CB 1.779 39.762 38.000 -0.029 0.000 1.267 131 I HN 0.509 nan 8.210 nan 0.000 0.431 132 R N 4.285 124.600 120.500 -0.309 0.000 2.628 132 R HA 0.745 5.165 4.340 0.134 0.000 0.288 132 R C -1.366 174.538 176.300 -0.660 0.000 0.980 132 R CA -0.864 54.985 56.100 -0.419 0.000 0.891 132 R CB 2.225 32.286 30.300 -0.398 0.000 1.188 132 R HN 0.514 nan 8.270 nan 0.000 0.450 133 E N 1.604 121.417 120.200 -0.645 0.000 2.281 133 E HA 0.396 4.826 4.350 0.134 0.000 0.262 133 E C -1.483 174.650 176.600 -0.779 0.000 0.933 133 E CA -0.980 55.042 56.400 -0.631 0.000 0.809 133 E CB 2.107 31.627 29.700 -0.299 0.000 1.242 133 E HN 0.509 nan 8.360 nan 0.000 0.418 134 Y N 0.224 120.449 120.300 -0.124 0.000 2.322 134 Y HA 0.257 4.888 4.550 0.134 0.000 0.324 134 Y C -0.329 175.525 175.900 -0.078 0.000 1.027 134 Y CA -1.061 56.990 58.100 -0.081 0.000 1.179 134 Y CB 1.506 39.934 38.460 -0.053 0.000 1.136 134 Y HN 0.413 nan 8.280 nan 0.000 0.449 135 E N 2.889 123.126 120.200 0.062 0.000 2.414 135 E HA 0.212 4.642 4.350 0.134 0.000 0.263 135 E C -0.684 175.938 176.600 0.038 0.000 1.000 135 E CA 0.062 56.479 56.400 0.028 0.000 0.914 135 E CB 0.564 30.273 29.700 0.015 0.000 0.948 135 E HN 0.554 nan 8.360 nan 0.000 0.444 136 L N 6.552 127.789 121.223 0.023 0.000 2.452 136 L HA 0.177 4.598 4.340 0.134 0.000 0.267 136 L C -1.069 175.818 176.870 0.028 0.000 1.188 136 L CA -1.341 53.519 54.840 0.034 0.000 0.821 136 L CB 0.378 42.465 42.059 0.045 0.000 1.102 136 L HN 0.666 nan 8.230 nan 0.000 0.470 137 P HA -0.066 nan 4.420 nan 0.000 0.216 137 P C -0.131 177.174 177.300 0.009 0.000 1.153 137 P CA 1.105 64.209 63.100 0.007 0.000 0.844 137 P CB 0.211 31.905 31.700 -0.009 0.000 0.787 138 N N 0.751 119.461 118.700 0.017 0.000 2.456 138 N HA 0.165 4.986 4.740 0.134 0.000 0.296 138 N C -0.190 175.336 175.510 0.026 0.000 1.102 138 N CA -0.463 52.597 53.050 0.017 0.000 0.924 138 N CB 1.300 39.796 38.487 0.015 0.000 1.186 138 N HN 0.067 nan 8.380 nan 0.000 0.492 139 K N 0.222 120.634 120.400 0.020 0.000 2.349 139 K HA 0.304 4.705 4.320 0.134 0.000 0.288 139 K C 0.689 177.307 176.600 0.030 0.000 1.058 139 K CA -0.332 55.968 56.287 0.022 0.000 0.953 139 K CB 0.325 32.832 32.500 0.012 0.000 0.997 139 K HN 0.754 nan 8.250 nan 0.000 0.477 140 G N 2.392 111.219 108.800 0.046 0.000 2.353 140 G HA2 -0.265 3.776 3.960 0.134 0.000 0.294 140 G HA3 -0.265 3.776 3.960 0.134 0.000 0.294 140 G C 0.493 175.446 174.900 0.089 0.000 1.077 140 G CA 0.198 45.336 45.100 0.063 0.000 1.098 140 G HN 0.573 nan 8.290 nan 0.000 0.511 141 S N -0.604 115.165 115.700 0.114 0.000 2.461 141 S HA 0.076 4.626 4.470 0.134 0.000 0.228 141 S C 0.966 175.699 174.600 0.221 0.000 1.005 141 S CA 0.765 59.046 58.200 0.135 0.000 0.942 141 S CB -0.143 63.133 63.200 0.125 0.000 0.776 141 S HN 1.320 nan 8.310 nan 0.000 0.514 142 Y N 1.190 121.511 120.300 0.036 0.000 2.987 142 Y HA -0.146 4.485 4.550 0.134 0.000 0.177 142 Y C -2.572 173.360 175.900 0.054 0.000 1.560 142 Y CA -0.804 57.312 58.100 0.027 0.000 0.893 142 Y CB -1.520 36.946 38.460 0.011 0.000 1.372 142 Y HN 0.168 nan 8.280 nan 0.000 0.397 143 P HA 0.237 nan 4.420 nan 0.000 0.271 143 P C 0.024 177.326 177.300 0.004 0.000 1.218 143 P CA 0.335 63.482 63.100 0.079 0.000 0.780 143 P CB 1.949 33.668 31.700 0.032 0.000 0.901 144 S N 1.427 117.201 115.700 0.124 0.000 3.465 144 S HA 0.335 4.886 4.470 0.134 0.000 0.179 144 S C 0.205 174.986 174.600 0.301 0.000 0.922 144 S CA -0.098 58.186 58.200 0.140 0.000 1.168 144 S CB -0.457 62.813 63.200 0.115 0.000 1.229 144 S HN 0.311 nan 8.310 nan 0.000 0.867 145 F N 1.461 121.618 119.950 0.345 0.000 2.444 145 F HA 0.519 5.128 4.527 0.137 0.000 0.331 145 F C 0.162 176.115 175.800 0.255 0.000 1.167 145 F CA 0.114 58.278 58.000 0.273 0.000 1.262 145 F CB 0.451 39.575 39.000 0.207 0.000 1.196 145 F HN 0.198 nan 8.300 nan 0.000 0.583 146 I N 1.132 121.961 120.570 0.432 0.000 2.644 146 I HA 0.356 4.607 4.170 0.134 0.000 0.291 146 I C -1.045 175.250 176.117 0.296 0.000 1.180 146 I CA 0.098 61.608 61.300 0.351 0.000 1.040 146 I CB 1.942 40.103 38.000 0.268 0.000 1.255 146 I HN 0.544 nan 8.210 nan 0.000 0.422 147 T N 6.495 121.215 114.554 0.277 0.000 2.896 147 T HA 0.526 4.957 4.350 0.134 0.000 0.297 147 T C -1.611 173.205 174.700 0.194 0.000 1.108 147 T CA -0.511 61.717 62.100 0.214 0.000 1.004 147 T CB 1.563 70.546 68.868 0.192 0.000 1.159 147 T HN 0.480 nan 8.240 nan 0.000 0.499 148 L N 3.700 125.002 121.223 0.131 0.000 2.255 148 L HA 0.771 5.191 4.340 0.134 0.000 0.289 148 L C 0.557 177.491 176.870 0.107 0.000 1.046 148 L CA 0.136 55.039 54.840 0.104 0.000 0.816 148 L CB 0.350 42.436 42.059 0.046 0.000 1.197 148 L HN 0.737 nan 8.230 nan 0.000 0.427 149 G N 2.178 111.091 108.800 0.188 0.000 2.562 149 G HA2 0.327 4.368 3.960 0.134 0.000 0.275 149 G HA3 0.327 4.368 3.960 0.134 0.000 0.275 149 G C 0.754 175.680 174.900 0.043 0.000 1.196 149 G CA 0.077 45.188 45.100 0.019 0.000 0.908 149 G HN 0.849 nan 8.290 nan 0.000 0.524 150 S N -0.670 115.013 115.700 -0.028 0.000 2.469 150 S HA -0.149 4.402 4.470 0.134 0.000 0.238 150 S C 1.300 175.925 174.600 0.042 0.000 0.998 150 S CA 1.555 59.756 58.200 0.002 0.000 0.957 150 S CB -0.119 63.065 63.200 -0.027 0.000 0.764 150 S HN 0.653 nan 8.310 nan 0.000 0.514 151 D N 0.857 121.317 120.400 0.100 0.000 2.325 151 D HA 0.099 4.819 4.640 0.134 0.000 0.225 151 D C 0.235 176.595 176.300 0.100 0.000 1.096 151 D CA -0.207 53.863 54.000 0.118 0.000 0.844 151 D CB -0.959 39.949 40.800 0.180 0.000 0.925 151 D HN 0.297 nan 8.370 nan 0.000 0.513 152 N N -0.747 118.007 118.700 0.089 0.000 2.778 152 N HA -0.172 4.649 4.740 0.134 0.000 0.249 152 N C -0.105 175.391 175.510 -0.025 0.000 1.069 152 N CA 1.069 54.137 53.050 0.031 0.000 0.831 152 N CB -1.489 37.006 38.487 0.013 0.000 1.142 152 N HN 0.539 nan 8.380 nan 0.000 0.573 153 A N 0.185 123.016 122.820 0.019 0.000 2.282 153 A HA 0.733 5.133 4.320 0.134 0.000 0.319 153 A C 0.271 177.791 177.584 -0.107 0.000 1.121 153 A CA -0.478 51.474 52.037 -0.142 0.000 0.836 153 A CB 0.780 19.649 19.000 -0.219 0.000 1.146 153 A HN 0.143 nan 8.150 nan 0.000 0.494 154 L N 0.599 121.641 121.223 -0.301 0.000 2.292 154 L HA 0.402 4.823 4.340 0.134 0.000 0.284 154 L C -0.967 175.884 176.870 -0.032 0.000 1.065 154 L CA 0.334 55.090 54.840 -0.139 0.000 0.806 154 L CB 0.756 42.595 42.059 -0.366 0.000 1.175 154 L HN 0.694 nan 8.230 nan 0.000 0.431 155 W N 4.595 125.917 121.300 0.037 0.000 2.529 155 W HA 0.636 5.378 4.660 0.137 0.000 0.321 155 W C -0.638 175.944 176.519 0.105 0.000 1.047 155 W CA -0.443 56.882 57.345 -0.033 0.000 1.216 155 W CB 1.311 30.727 29.460 -0.075 0.000 1.357 155 W HN 0.245 nan 8.180 nan 0.000 0.489 156 F N -0.077 119.978 119.950 0.175 0.000 2.601 156 F HA 0.782 5.390 4.527 0.134 0.000 0.309 156 F C -0.015 175.841 175.800 0.093 0.000 1.089 156 F CA -1.568 56.514 58.000 0.137 0.000 0.940 156 F CB 0.789 39.843 39.000 0.089 0.000 1.273 156 F HN 0.175 nan 8.300 nan 0.000 0.450 157 T N -1.217 113.486 114.554 0.248 0.000 2.889 157 T HA 0.430 4.860 4.350 0.134 0.000 0.291 157 T C -0.563 174.255 174.700 0.197 0.000 0.995 157 T CA -0.742 61.426 62.100 0.112 0.000 1.092 157 T CB 1.461 70.412 68.868 0.137 0.000 0.954 157 T HN 0.772 nan 8.240 nan 0.000 0.506 158 E N 2.057 122.326 120.200 0.116 0.000 2.546 158 E HA 0.172 4.603 4.350 0.134 0.000 0.227 158 E C 0.908 177.587 176.600 0.132 0.000 1.009 158 E CA -0.458 56.035 56.400 0.154 0.000 0.813 158 E CB 0.462 30.244 29.700 0.137 0.000 1.269 158 E HN 0.674 nan 8.360 nan 0.000 0.432 159 N N 1.851 120.654 118.700 0.171 0.000 2.069 159 N HA -0.258 4.563 4.740 0.134 0.000 0.196 159 N C 1.164 176.758 175.510 0.141 0.000 1.024 159 N CA 1.660 54.819 53.050 0.180 0.000 0.869 159 N CB 0.371 39.020 38.487 0.270 0.000 1.035 159 N HN 0.428 nan 8.380 nan 0.000 0.434 160 Q N -0.159 119.728 119.800 0.146 0.000 2.212 160 Q HA -0.004 4.417 4.340 0.134 0.000 0.199 160 Q C 1.068 177.101 176.000 0.055 0.000 0.950 160 Q CA 0.622 56.466 55.803 0.068 0.000 0.863 160 Q CB -0.490 28.266 28.738 0.030 0.000 0.944 160 Q HN 0.326 nan 8.270 nan 0.000 0.465 161 N N 1.553 120.295 118.700 0.070 0.000 2.383 161 N HA -0.074 4.747 4.740 0.134 0.000 0.192 161 N C -0.336 175.192 175.510 0.031 0.000 1.141 161 N CA -0.001 53.077 53.050 0.046 0.000 0.851 161 N CB -0.239 38.280 38.487 0.054 0.000 0.976 161 N HN 0.035 nan 8.380 nan 0.000 0.465 162 N N -0.576 118.146 118.700 0.037 0.000 2.707 162 N HA -0.237 4.584 4.740 0.134 0.000 0.253 162 N C -1.505 174.006 175.510 0.002 0.000 0.998 162 N CA 0.918 53.984 53.050 0.027 0.000 0.751 162 N CB -1.189 37.315 38.487 0.028 0.000 0.920 162 N HN 0.430 nan 8.380 nan 0.000 0.539 163 A N -0.167 122.640 122.820 -0.021 0.000 2.566 163 A HA 0.739 5.140 4.320 0.134 0.000 0.292 163 A C -0.789 176.706 177.584 -0.148 0.000 1.112 163 A CA -0.729 51.272 52.037 -0.061 0.000 0.707 163 A CB 1.286 20.261 19.000 -0.041 0.000 1.302 163 A HN 0.145 nan 8.150 nan 0.000 0.409 164 I N 1.693 122.157 120.570 -0.177 0.000 2.339 164 I HA 0.483 4.733 4.170 0.134 0.000 0.290 164 I C 0.812 176.787 176.117 -0.237 0.000 0.994 164 I CA -0.251 60.903 61.300 -0.243 0.000 1.191 164 I CB 0.531 38.374 38.000 -0.262 0.000 1.343 164 I HN 0.747 nan 8.210 nan 0.000 0.458 165 G N 5.758 114.144 108.800 -0.691 0.000 2.412 165 G HA2 0.633 4.674 3.960 0.134 0.000 0.318 165 G HA3 0.633 4.674 3.960 0.134 0.000 0.318 165 G C -0.553 173.488 174.900 -1.433 0.000 1.146 165 G CA -0.658 43.705 45.100 -1.227 0.000 0.882 165 G HN 0.587 nan 8.290 nan 0.000 0.501 166 R N 1.309 121.248 120.500 -0.936 0.000 2.513 166 R HA 0.590 5.010 4.340 0.134 0.000 0.301 166 R C -1.562 174.506 176.300 -0.385 0.000 0.968 166 R CA -0.725 54.817 56.100 -0.929 0.000 0.872 166 R CB 1.532 31.177 30.300 -1.093 0.000 1.177 166 R HN 0.471 nan 8.270 nan 0.000 0.444 167 I N 4.259 124.681 120.570 -0.246 0.000 2.478 167 I HA 0.305 4.556 4.170 0.134 0.000 0.287 167 I C -0.037 175.880 176.117 -0.333 0.000 1.042 167 I CA -0.331 60.861 61.300 -0.180 0.000 1.067 167 I CB 2.047 40.021 38.000 -0.044 0.000 1.233 167 I HN 0.832 nan 8.210 nan 0.000 0.431 168 T N 1.609 115.993 114.554 -0.283 0.000 2.852 168 T HA 0.264 4.695 4.350 0.134 0.000 0.281 168 T C 0.999 175.569 174.700 -0.216 0.000 0.993 168 T CA -0.076 61.877 62.100 -0.245 0.000 0.933 168 T CB 1.301 70.075 68.868 -0.157 0.000 1.187 168 T HN 0.675 nan 8.240 nan 0.000 0.559 169 E N 0.603 120.738 120.200 -0.108 0.000 2.160 169 E HA -0.139 4.291 4.350 0.134 0.000 0.195 169 E C 1.804 178.440 176.600 0.059 0.000 0.991 169 E CA 1.813 58.242 56.400 0.048 0.000 0.810 169 E CB -0.621 29.114 29.700 0.059 0.000 0.742 169 E HN 0.706 nan 8.360 nan 0.000 0.466 170 S N -1.327 114.350 115.700 -0.038 0.000 2.660 170 S HA 0.325 4.876 4.470 0.134 0.000 0.227 170 S C 1.463 175.960 174.600 -0.170 0.000 0.948 170 S CA 0.116 58.288 58.200 -0.046 0.000 0.948 170 S CB -0.079 63.105 63.200 -0.028 0.000 0.779 170 S HN 0.570 nan 8.310 nan 0.000 0.487 171 G N 2.159 110.714 108.800 -0.408 0.000 2.168 171 G HA2 -0.280 3.760 3.960 0.134 0.000 0.263 171 G HA3 -0.280 3.760 3.960 0.134 0.000 0.263 171 G C -0.528 174.136 174.900 -0.395 0.000 0.977 171 G CA 0.080 44.665 45.100 -0.858 0.000 0.659 171 G HN 0.761 nan 8.290 nan 0.000 0.533 172 D N 0.599 120.860 120.400 -0.233 0.000 2.363 172 D HA 0.414 5.135 4.640 0.134 0.000 0.263 172 D C 0.803 177.009 176.300 -0.158 0.000 1.258 172 D CA 0.057 53.965 54.000 -0.153 0.000 0.907 172 D CB 0.543 41.274 40.800 -0.115 0.000 1.107 172 D HN 0.434 nan 8.370 nan 0.000 0.495 173 I N 1.758 122.258 120.570 -0.117 0.000 2.437 173 I HA 0.385 4.636 4.170 0.134 0.000 0.298 173 I C 0.177 176.217 176.117 -0.128 0.000 0.984 173 I CA -0.627 60.626 61.300 -0.078 0.000 1.214 173 I CB 1.599 39.605 38.000 0.010 0.000 1.365 173 I HN 0.335 nan 8.210 nan 0.000 0.469 174 T N 1.548 115.986 114.554 -0.194 0.000 2.971 174 T HA 0.539 4.970 4.350 0.134 0.000 0.304 174 T C -0.784 173.647 174.700 -0.448 0.000 1.038 174 T CA -1.020 60.884 62.100 -0.326 0.000 1.007 174 T CB 1.816 70.483 68.868 -0.335 0.000 1.055 174 T HN 0.502 nan 8.240 nan 0.000 0.451 175 E N 1.134 121.004 120.200 -0.550 0.000 2.238 175 E HA 0.591 5.021 4.350 0.134 0.000 0.267 175 E C -1.467 174.726 176.600 -0.680 0.000 0.887 175 E CA -0.855 55.270 56.400 -0.459 0.000 0.769 175 E CB 1.940 31.502 29.700 -0.229 0.000 1.187 175 E HN 0.555 nan 8.360 nan 0.000 0.416 176 F N 1.886 121.756 119.950 -0.133 0.000 2.445 176 F HA 0.302 4.910 4.527 0.135 0.000 0.348 176 F C 0.331 176.083 175.800 -0.080 0.000 1.125 176 F CA -1.081 56.868 58.000 -0.084 0.000 0.983 176 F CB 1.166 40.136 39.000 -0.051 0.000 1.198 176 F HN -0.015 nan 8.300 nan 0.000 0.436 177 K N 4.612 125.052 120.400 0.068 0.000 2.378 177 K HA 0.280 4.681 4.320 0.134 0.000 0.288 177 K C -0.019 176.612 176.600 0.052 0.000 1.057 177 K CA -0.042 56.264 56.287 0.033 0.000 0.971 177 K CB 0.842 33.347 32.500 0.009 0.000 0.975 177 K HN 0.651 nan 8.250 nan 0.000 0.475 178 I N 6.521 127.115 120.570 0.039 0.000 2.587 178 I HA -0.055 4.196 4.170 0.134 0.000 0.284 178 I C -1.171 174.973 176.117 0.045 0.000 1.134 178 I CA -1.466 59.871 61.300 0.062 0.000 1.410 178 I CB 0.446 38.496 38.000 0.084 0.000 1.392 178 I HN 0.356 nan 8.210 nan 0.000 0.545 179 P HA -0.154 nan 4.420 nan 0.000 0.217 179 P C 0.288 177.593 177.300 0.009 0.000 1.151 179 P CA 1.259 64.364 63.100 0.009 0.000 0.849 179 P CB -0.108 31.583 31.700 -0.015 0.000 0.787 180 T N 2.208 116.772 114.554 0.017 0.000 2.751 180 T HA 0.200 4.631 4.350 0.134 0.000 0.290 180 T C -2.401 172.315 174.700 0.027 0.000 0.919 180 T CA -1.153 60.958 62.100 0.018 0.000 1.136 180 T CB -0.022 68.859 68.868 0.022 0.000 0.875 180 T HN -0.006 nan 8.240 nan 0.000 0.532 181 P HA 0.238 nan 4.420 nan 0.000 0.268 181 P C 0.310 177.626 177.300 0.027 0.000 1.204 181 P CA 0.005 63.117 63.100 0.020 0.000 0.768 181 P CB 0.250 31.958 31.700 0.014 0.000 0.842 182 A N 2.769 125.607 122.820 0.029 0.000 2.596 182 A HA -0.221 4.180 4.320 0.134 0.000 0.300 182 A C 1.683 179.295 177.584 0.047 0.000 1.495 182 A CA 1.203 53.260 52.037 0.034 0.000 0.769 182 A CB -2.333 16.683 19.000 0.026 0.000 1.047 182 A HN 0.624 nan 8.150 nan 0.000 0.436 183 S N -0.269 115.466 115.700 0.057 0.000 2.461 183 S HA 0.345 4.895 4.470 0.134 0.000 0.228 183 S C 1.848 176.502 174.600 0.090 0.000 1.005 183 S CA 1.063 59.307 58.200 0.073 0.000 0.942 183 S CB -0.510 62.742 63.200 0.086 0.000 0.776 183 S HN 2.556 nan 8.310 nan 0.000 0.514 184 G N 3.345 112.198 108.800 0.088 0.000 2.381 184 G HA2 -0.162 3.878 3.960 0.134 0.000 0.281 184 G HA3 -0.162 3.878 3.960 0.134 0.000 0.281 184 G C -2.383 172.597 174.900 0.133 0.000 0.984 184 G CA -0.203 44.960 45.100 0.105 0.000 1.339 184 G HN 0.560 nan 8.290 nan 0.000 0.485 185 P HA 0.412 nan 4.420 nan 0.000 0.272 185 P C 0.627 178.040 177.300 0.189 0.000 1.223 185 P CA -0.254 62.947 63.100 0.169 0.000 0.784 185 P CB 2.062 33.809 31.700 0.077 0.000 0.923 186 V N 1.721 121.766 119.914 0.219 0.000 4.508 186 V HA 0.327 4.528 4.120 0.134 0.000 0.169 186 V C 1.298 177.565 176.094 0.288 0.000 1.084 186 V CA 0.722 63.192 62.300 0.284 0.000 1.371 186 V CB -1.011 30.976 31.823 0.273 0.000 1.878 186 V HN 0.663 nan 8.190 nan 0.000 0.506 187 G N 0.960 109.752 108.800 -0.014 0.000 2.380 187 G HA2 0.450 4.491 3.960 0.134 0.000 0.242 187 G HA3 0.450 4.491 3.960 0.134 0.000 0.242 187 G C -0.888 173.992 174.900 -0.033 0.000 1.298 187 G CA 0.394 45.253 45.100 -0.402 0.000 0.878 187 G HN 0.351 nan 8.290 nan 0.000 0.542 188 I N 0.753 121.312 120.570 -0.019 0.000 2.769 188 I HA 0.720 4.971 4.170 0.134 0.000 0.298 188 I C -0.469 175.714 176.117 0.109 0.000 1.128 188 I CA -0.527 60.862 61.300 0.149 0.000 1.031 188 I CB 2.633 40.764 38.000 0.218 0.000 1.235 188 I HN 0.641 nan 8.210 nan 0.000 0.423 189 T N 5.200 119.840 114.554 0.143 0.000 2.853 189 T HA 0.274 4.705 4.350 0.134 0.000 0.311 189 T C -1.561 173.215 174.700 0.127 0.000 1.307 189 T CA -0.710 61.462 62.100 0.120 0.000 1.019 189 T CB 1.598 70.519 68.868 0.088 0.000 1.264 189 T HN 0.639 nan 8.240 nan 0.000 0.497 190 K N 1.793 122.248 120.400 0.092 0.000 2.297 190 K HA 0.559 4.959 4.320 0.134 0.000 0.286 190 K C 0.445 177.108 176.600 0.105 0.000 1.053 190 K CA -0.408 55.920 56.287 0.069 0.000 0.940 190 K CB 0.349 32.870 32.500 0.034 0.000 1.019 190 K HN 0.702 nan 8.250 nan 0.000 0.475 191 G N 2.646 111.569 108.800 0.205 0.000 2.504 191 G HA2 0.017 4.057 3.960 0.134 0.000 0.288 191 G HA3 0.017 4.057 3.960 0.134 0.000 0.288 191 G C 0.387 175.326 174.900 0.065 0.000 1.182 191 G CA -0.679 44.485 45.100 0.107 0.000 0.894 191 G HN 0.763 nan 8.290 nan 0.000 0.521 192 N N 0.288 118.982 118.700 -0.010 0.000 2.550 192 N HA -0.078 4.743 4.740 0.134 0.000 0.186 192 N C 1.278 176.807 175.510 0.033 0.000 1.110 192 N CA 0.930 53.984 53.050 0.008 0.000 0.912 192 N CB 0.251 38.726 38.487 -0.020 0.000 0.968 192 N HN 0.696 nan 8.380 nan 0.000 0.448 193 D N -0.460 119.988 120.400 0.080 0.000 2.339 193 D HA -0.011 4.710 4.640 0.134 0.000 0.217 193 D C -0.092 176.248 176.300 0.067 0.000 1.050 193 D CA 0.089 54.145 54.000 0.092 0.000 0.856 193 D CB 0.171 41.065 40.800 0.156 0.000 0.922 193 D HN -0.136 nan 8.370 nan 0.000 0.518 194 D N -1.227 119.207 120.400 0.057 0.000 2.748 194 D HA -0.141 4.580 4.640 0.134 0.000 0.189 194 D C 0.448 176.701 176.300 -0.079 0.000 0.982 194 D CA 1.165 55.161 54.000 -0.006 0.000 1.017 194 D CB -1.520 39.269 40.800 -0.018 0.000 1.076 194 D HN 0.533 nan 8.370 nan 0.000 0.446 195 A N 0.503 123.291 122.820 -0.053 0.000 2.313 195 A HA 0.516 4.917 4.320 0.134 0.000 0.261 195 A C 0.235 177.685 177.584 -0.224 0.000 1.090 195 A CA -0.186 51.713 52.037 -0.231 0.000 0.807 195 A CB 0.512 19.324 19.000 -0.313 0.000 1.055 195 A HN 0.119 nan 8.150 nan 0.000 0.492 196 L N 0.524 121.487 121.223 -0.434 0.000 2.264 196 L HA 0.316 4.737 4.340 0.134 0.000 0.289 196 L C -0.959 175.810 176.870 -0.168 0.000 1.044 196 L CA 0.014 54.687 54.840 -0.279 0.000 0.807 196 L CB 0.121 41.879 42.059 -0.503 0.000 1.192 196 L HN 0.767 nan 8.230 nan 0.000 0.425 197 W N 5.182 126.467 121.300 -0.025 0.000 2.551 197 W HA 0.642 5.386 4.660 0.141 0.000 0.330 197 W C -0.035 176.526 176.519 0.071 0.000 1.063 197 W CA -0.374 56.943 57.345 -0.046 0.000 1.222 197 W CB 1.335 30.739 29.460 -0.095 0.000 1.349 197 W HN 0.362 nan 8.180 nan 0.000 0.536 198 F N 0.426 120.444 119.950 0.113 0.000 2.662 198 F HA 0.812 5.422 4.527 0.137 0.000 0.312 198 F C -0.830 174.959 175.800 -0.019 0.000 1.113 198 F CA -1.939 56.079 58.000 0.029 0.000 0.951 198 F CB 0.382 39.391 39.000 0.014 0.000 1.344 198 F HN 0.234 nan 8.300 nan 0.000 0.462 199 V N -1.298 118.707 119.914 0.151 0.000 2.732 199 V HA 0.692 4.893 4.120 0.134 0.000 0.310 199 V C -0.920 175.266 176.094 0.152 0.000 1.053 199 V CA -0.718 61.587 62.300 0.008 0.000 0.957 199 V CB 1.769 33.567 31.823 -0.042 0.000 1.018 199 V HN 0.893 nan 8.190 nan 0.000 0.452 200 E N 2.399 122.644 120.200 0.074 0.000 2.149 200 E HA 0.357 4.788 4.350 0.134 0.000 0.255 200 E C 0.375 177.036 176.600 0.102 0.000 0.888 200 E CA -0.449 56.023 56.400 0.119 0.000 0.742 200 E CB 2.033 31.791 29.700 0.096 0.000 1.164 200 E HN 0.780 nan 8.360 nan 0.000 0.422 201 I N 3.213 123.862 120.570 0.133 0.000 2.335 201 I HA -0.291 3.960 4.170 0.134 0.000 0.251 201 I C 1.239 177.435 176.117 0.131 0.000 1.129 201 I CA 1.463 62.852 61.300 0.149 0.000 1.402 201 I CB 0.239 38.336 38.000 0.161 0.000 1.069 201 I HN 0.581 nan 8.210 nan 0.000 0.424 202 I N -0.279 120.355 120.570 0.108 0.000 2.685 202 I HA 0.077 4.328 4.170 0.134 0.000 0.251 202 I C 2.557 178.718 176.117 0.073 0.000 1.102 202 I CA 1.314 62.668 61.300 0.090 0.000 1.442 202 I CB -2.157 35.889 38.000 0.077 0.000 1.194 202 I HN 0.240 nan 8.210 nan 0.000 0.448 203 G N 0.824 109.663 108.800 0.065 0.000 2.462 203 G HA2 -0.319 3.722 3.960 0.134 0.000 0.220 203 G HA3 -0.319 3.722 3.960 0.134 0.000 0.220 203 G C 0.781 175.702 174.900 0.036 0.000 1.121 203 G CA 1.105 46.232 45.100 0.045 0.000 0.758 203 G HN 0.544 nan 8.290 nan 0.000 0.559 204 N N -1.281 117.446 118.700 0.045 0.000 2.746 204 N HA -0.134 4.687 4.740 0.134 0.000 0.250 204 N C -0.599 174.912 175.510 0.002 0.000 1.055 204 N CA 0.953 54.026 53.050 0.038 0.000 0.699 204 N CB -0.895 37.622 38.487 0.050 0.000 0.919 204 N HN 0.553 nan 8.380 nan 0.000 0.548 205 K N 0.123 120.503 120.400 -0.033 0.000 2.502 205 K HA 0.491 4.892 4.320 0.134 0.000 0.257 205 K C -0.585 175.913 176.600 -0.170 0.000 0.938 205 K CA -0.923 55.315 56.287 -0.081 0.000 0.819 205 K CB 1.480 33.932 32.500 -0.080 0.000 1.333 205 K HN -0.043 nan 8.250 nan 0.000 0.434 206 I N 2.204 122.661 120.570 -0.188 0.000 2.325 206 I HA 0.257 4.507 4.170 0.134 0.000 0.291 206 I C 0.720 176.662 176.117 -0.291 0.000 1.019 206 I CA -0.123 61.032 61.300 -0.242 0.000 1.302 206 I CB 0.635 38.542 38.000 -0.156 0.000 1.401 206 I HN 0.686 nan 8.210 nan 0.000 0.485 207 G N 6.381 114.726 108.800 -0.758 0.000 2.371 207 G HA2 0.597 4.638 3.960 0.134 0.000 0.326 207 G HA3 0.597 4.638 3.960 0.134 0.000 0.326 207 G C -0.499 173.612 174.900 -1.316 0.000 1.127 207 G CA -0.674 43.591 45.100 -1.391 0.000 0.885 207 G HN 0.585 nan 8.290 nan 0.000 0.477 208 R N 2.082 122.025 120.500 -0.927 0.000 2.480 208 R HA 0.596 5.016 4.340 0.134 0.000 0.306 208 R C -1.460 174.557 176.300 -0.471 0.000 0.958 208 R CA -0.743 54.786 56.100 -0.952 0.000 0.861 208 R CB 1.503 31.031 30.300 -1.288 0.000 1.171 208 R HN 0.499 nan 8.270 nan 0.000 0.445 209 I N 4.098 124.479 120.570 -0.316 0.000 2.466 209 I HA 0.327 4.578 4.170 0.134 0.000 0.289 209 I C 0.100 175.949 176.117 -0.446 0.000 1.026 209 I CA -0.412 60.729 61.300 -0.264 0.000 1.078 209 I CB 2.134 40.073 38.000 -0.102 0.000 1.249 209 I HN 0.838 nan 8.210 nan 0.000 0.429 210 T N 1.563 115.883 114.554 -0.390 0.000 2.732 210 T HA 0.140 4.571 4.350 0.134 0.000 0.287 210 T C 1.373 175.823 174.700 -0.416 0.000 0.993 210 T CA 0.227 62.108 62.100 -0.364 0.000 0.966 210 T CB 0.939 69.668 68.868 -0.233 0.000 1.047 210 T HN 0.752 nan 8.240 nan 0.000 0.527 211 T N -1.516 112.868 114.554 -0.283 0.000 2.867 211 T HA -0.076 4.354 4.350 0.134 0.000 0.268 211 T C 2.132 176.867 174.700 0.059 0.000 1.057 211 T CA 1.122 63.191 62.100 -0.053 0.000 1.136 211 T CB -0.909 67.973 68.868 0.024 0.000 0.874 211 T HN 0.510 nan 8.240 nan 0.000 0.466 212 S N 1.103 116.771 115.700 -0.052 0.000 2.383 212 S HA 0.297 4.848 4.470 0.134 0.000 0.227 212 S C 1.922 176.443 174.600 -0.131 0.000 1.026 212 S CA 1.046 59.221 58.200 -0.042 0.000 0.981 212 S CB -0.537 62.633 63.200 -0.050 0.000 0.818 212 S HN 1.012 nan 8.310 nan 0.000 0.472 213 G N 0.690 109.310 108.800 -0.300 0.000 2.227 213 G HA2 -0.149 3.891 3.960 0.134 0.000 0.168 213 G HA3 -0.149 3.891 3.960 0.134 0.000 0.168 213 G C -0.249 174.454 174.900 -0.328 0.000 1.006 213 G CA -0.339 44.396 45.100 -0.609 0.000 0.684 213 G HN 0.399 nan 8.290 nan 0.000 0.489 214 E N 0.717 120.788 120.200 -0.216 0.000 2.324 214 E HA 0.437 4.867 4.350 0.134 0.000 0.271 214 E C -0.058 176.432 176.600 -0.183 0.000 1.028 214 E CA -0.106 56.200 56.400 -0.155 0.000 0.890 214 E CB 0.376 30.000 29.700 -0.126 0.000 1.004 214 E HN 0.402 nan 8.360 nan 0.000 0.431 215 I N 3.568 124.052 120.570 -0.144 0.000 2.404 215 I HA 0.238 4.489 4.170 0.134 0.000 0.293 215 I C 0.072 176.063 176.117 -0.211 0.000 0.992 215 I CA -0.506 60.702 61.300 -0.153 0.000 1.149 215 I CB 1.896 39.862 38.000 -0.056 0.000 1.315 215 I HN 0.440 nan 8.210 nan 0.000 0.446 216 T N 1.378 115.733 114.554 -0.332 0.000 2.900 216 T HA 0.637 5.068 4.350 0.134 0.000 0.295 216 T C -0.738 173.506 174.700 -0.761 0.000 1.044 216 T CA -0.984 60.826 62.100 -0.482 0.000 0.995 216 T CB 2.201 70.802 68.868 -0.445 0.000 1.072 216 T HN 0.510 nan 8.240 nan 0.000 0.473 217 E N 0.568 120.234 120.200 -0.890 0.000 2.288 217 E HA 0.627 5.058 4.350 0.134 0.000 0.268 217 E C -1.556 174.419 176.600 -1.041 0.000 0.885 217 E CA -0.860 55.048 56.400 -0.820 0.000 0.767 217 E CB 2.149 31.616 29.700 -0.389 0.000 1.220 217 E HN 0.608 nan 8.360 nan 0.000 0.427 218 F N 1.040 120.922 119.950 -0.114 0.000 2.536 218 F HA 0.396 5.007 4.527 0.140 0.000 0.322 218 F C -0.075 175.680 175.800 -0.076 0.000 1.144 218 F CA -1.178 56.779 58.000 -0.072 0.000 0.924 218 F CB 1.434 40.411 39.000 -0.038 0.000 1.181 218 F HN 0.039 nan 8.300 nan 0.000 0.438 219 K N 3.344 123.800 120.400 0.093 0.000 2.298 219 K HA 0.433 4.834 4.320 0.134 0.000 0.280 219 K C -0.436 176.197 176.600 0.055 0.000 1.032 219 K CA -0.167 56.145 56.287 0.042 0.000 0.958 219 K CB 0.877 33.391 32.500 0.025 0.000 0.978 219 K HN 0.538 nan 8.250 nan 0.000 0.472 220 I N 6.424 127.019 120.570 0.041 0.000 2.452 220 I HA 0.024 4.275 4.170 0.134 0.000 0.287 220 I C -1.170 174.980 176.117 0.054 0.000 1.079 220 I CA -1.667 59.676 61.300 0.071 0.000 1.387 220 I CB 0.923 38.981 38.000 0.097 0.000 1.404 220 I HN 0.561 nan 8.210 nan 0.000 0.522 221 P HA -0.143 nan 4.420 nan 0.000 0.216 221 P C 0.523 177.832 177.300 0.015 0.000 1.154 221 P CA 1.221 64.330 63.100 0.015 0.000 0.865 221 P CB -0.238 31.455 31.700 -0.011 0.000 0.789 222 T N 2.893 117.461 114.554 0.023 0.000 2.779 222 T HA 0.250 4.681 4.350 0.134 0.000 0.296 222 T C -2.347 172.376 174.700 0.038 0.000 0.938 222 T CA -0.954 61.160 62.100 0.023 0.000 1.119 222 T CB 0.236 69.118 68.868 0.022 0.000 0.891 222 T HN 0.022 nan 8.240 nan 0.000 0.526 223 P HA 0.095 nan 4.420 nan 0.000 0.269 223 P C 0.628 177.956 177.300 0.047 0.000 1.209 223 P CA -0.164 62.958 63.100 0.036 0.000 0.776 223 P CB 0.292 32.008 31.700 0.026 0.000 0.876 224 N N 1.154 119.890 118.700 0.060 0.000 2.708 224 N HA -0.266 4.554 4.740 0.134 0.000 0.249 224 N C 0.924 176.495 175.510 0.100 0.000 1.097 224 N CA 0.806 53.904 53.050 0.080 0.000 0.710 224 N CB -1.038 37.489 38.487 0.067 0.000 1.032 224 N HN 0.481 nan 8.380 nan 0.000 0.551 225 A N 0.429 123.314 122.820 0.108 0.000 2.024 225 A HA -0.062 4.339 4.320 0.134 0.000 0.220 225 A C 1.064 178.770 177.584 0.203 0.000 1.164 225 A CA 1.669 53.786 52.037 0.135 0.000 0.643 225 A CB -0.180 18.912 19.000 0.154 0.000 0.806 225 A HN 0.571 nan 8.150 nan 0.000 0.451 226 R N -1.510 119.126 120.500 0.228 0.000 2.992 226 R HA -0.119 4.302 4.340 0.134 0.000 0.263 226 R C -2.719 173.802 176.300 0.368 0.000 0.902 226 R CA 0.451 56.742 56.100 0.320 0.000 0.667 226 R CB -1.672 28.913 30.300 0.476 0.000 1.504 226 R HN 0.442 nan 8.270 nan 0.000 0.489 227 P HA 0.030 nan 4.420 nan 0.000 0.279 227 P C -0.304 177.178 177.300 0.303 0.000 1.239 227 P CA 0.046 63.328 63.100 0.304 0.000 0.789 227 P CB 1.259 33.061 31.700 0.170 0.000 0.933 228 H N 2.738 121.940 119.070 0.219 0.000 2.311 228 H HA 0.515 5.151 4.556 0.133 0.000 0.289 228 H C -0.247 175.133 175.328 0.088 0.000 1.022 228 H CA 0.587 56.745 56.048 0.183 0.000 1.416 228 H CB 0.193 30.069 29.762 0.191 0.000 1.480 228 H HN 0.481 nan 8.280 nan 0.000 0.609 229 A N 1.030 123.770 122.820 -0.134 0.000 2.355 229 A HA 0.592 4.993 4.320 0.134 0.000 0.324 229 A C -1.231 176.308 177.584 -0.075 0.000 1.117 229 A CA -0.600 51.216 52.037 -0.368 0.000 0.785 229 A CB 0.709 19.546 19.000 -0.271 0.000 1.254 229 A HN 0.470 nan 8.150 nan 0.000 0.453 230 I N 0.926 121.414 120.570 -0.136 0.000 2.545 230 I HA 0.666 4.916 4.170 0.134 0.000 0.292 230 I C -0.433 175.707 176.117 0.038 0.000 1.040 230 I CA 0.030 61.355 61.300 0.041 0.000 1.068 230 I CB 2.262 40.288 38.000 0.043 0.000 1.251 230 I HN 0.674 nan 8.210 nan 0.000 0.424 231 T N 5.233 119.853 114.554 0.110 0.000 2.903 231 T HA 0.762 5.193 4.350 0.134 0.000 0.299 231 T C -0.923 173.824 174.700 0.077 0.000 1.093 231 T CA -0.426 61.738 62.100 0.108 0.000 1.002 231 T CB 1.432 70.394 68.868 0.157 0.000 1.127 231 T HN 0.700 nan 8.240 nan 0.000 0.488 232 A N 2.108 124.948 122.820 0.033 0.000 2.331 232 A HA 0.742 5.143 4.320 0.134 0.000 0.283 232 A C 0.820 178.313 177.584 -0.152 0.000 1.142 232 A CA 0.082 52.080 52.037 -0.066 0.000 0.812 232 A CB 0.289 19.254 19.000 -0.058 0.000 1.074 232 A HN 1.029 nan 8.150 nan 0.000 0.497 233 G N 0.233 108.862 108.800 -0.285 0.000 2.849 233 G HA2 0.613 4.653 3.960 0.134 0.000 0.174 233 G HA3 0.613 4.653 3.960 0.134 0.000 0.174 233 G C 0.408 174.895 174.900 -0.688 0.000 1.370 233 G CA -0.023 44.532 45.100 -0.908 0.000 1.040 233 G HN 1.374 nan 8.290 nan 0.000 0.582 234 A N -1.608 120.900 122.820 -0.519 0.000 2.366 234 A HA 0.572 4.972 4.320 0.134 0.000 0.249 234 A C 1.579 179.129 177.584 -0.057 0.000 1.084 234 A CA 1.160 53.155 52.037 -0.071 0.000 0.794 234 A CB -0.556 18.522 19.000 0.129 0.000 1.034 234 A HN 2.488 nan 8.150 nan 0.000 0.491 235 G N 0.440 109.235 108.800 -0.009 0.000 2.665 235 G HA2 -0.364 3.676 3.960 0.134 0.000 0.326 235 G HA3 -0.364 3.676 3.960 0.134 0.000 0.326 235 G C 0.873 175.725 174.900 -0.080 0.000 1.231 235 G CA 1.730 46.812 45.100 -0.029 0.000 0.992 235 G HN 1.928 nan 8.290 nan 0.000 0.549 236 I N -1.094 119.404 120.570 -0.120 0.000 3.956 236 I HA 0.387 4.638 4.170 0.134 0.000 0.333 236 I C -0.057 175.862 176.117 -0.330 0.000 1.302 236 I CA -0.132 61.052 61.300 -0.194 0.000 1.122 236 I CB 0.004 37.909 38.000 -0.158 0.000 1.013 236 I HN 0.081 nan 8.210 nan 0.000 0.405 237 D N 2.833 123.062 120.400 -0.285 0.000 2.506 237 D HA 0.321 5.042 4.640 0.134 0.000 0.234 237 D C -0.543 175.489 176.300 -0.446 0.000 1.143 237 D CA 0.992 54.764 54.000 -0.381 0.000 0.871 237 D CB 1.024 41.678 40.800 -0.242 0.000 1.190 237 D HN 0.201 nan 8.370 nan 0.000 0.459 238 L N 2.661 123.547 121.223 -0.561 0.000 2.446 238 L HA 0.383 4.804 4.340 0.134 0.000 0.268 238 L C -1.026 175.666 176.870 -0.296 0.000 0.975 238 L CA -0.708 53.884 54.840 -0.413 0.000 0.848 238 L CB 1.168 42.861 42.059 -0.611 0.000 1.225 238 L HN 0.357 nan 8.230 nan 0.000 0.410 239 W N 4.165 125.386 121.300 -0.132 0.000 2.449 239 W HA 0.680 5.409 4.660 0.114 0.000 0.331 239 W C -0.363 176.180 176.519 0.041 0.000 1.119 239 W CA -0.321 56.941 57.345 -0.137 0.000 1.240 239 W CB 1.396 30.746 29.460 -0.184 0.000 1.251 239 W HN 0.256 nan 8.180 nan 0.000 0.576 240 F N -0.620 119.395 119.950 0.108 0.000 2.628 240 F HA 0.615 5.229 4.527 0.144 0.000 0.309 240 F C -0.269 175.552 175.800 0.036 0.000 1.108 240 F CA -1.609 56.422 58.000 0.050 0.000 0.971 240 F CB 0.594 39.599 39.000 0.009 0.000 1.279 240 F HN 0.202 nan 8.300 nan 0.000 0.441 241 T N -0.732 113.936 114.554 0.190 0.000 2.761 241 T HA 0.340 4.771 4.350 0.134 0.000 0.296 241 T C -0.487 174.366 174.700 0.255 0.000 0.934 241 T CA -0.624 61.541 62.100 0.108 0.000 1.091 241 T CB 0.972 69.951 68.868 0.186 0.000 0.896 241 T HN 0.762 nan 8.240 nan 0.000 0.515 242 E N 2.655 122.951 120.200 0.161 0.000 1.986 242 E HA 0.129 4.560 4.350 0.134 0.000 0.264 242 E C -0.063 176.678 176.600 0.236 0.000 1.023 242 E CA -0.564 55.977 56.400 0.236 0.000 0.834 242 E CB 0.442 30.233 29.700 0.151 0.000 1.111 242 E HN 0.919 nan 8.360 nan 0.000 0.417 243 W N 4.046 125.434 121.300 0.148 0.000 2.355 243 W HA -0.083 4.658 4.660 0.134 0.000 0.309 243 W C 1.825 178.408 176.519 0.107 0.000 1.206 243 W CA 1.949 59.373 57.345 0.130 0.000 1.284 243 W CB -0.105 29.442 29.460 0.144 0.000 1.145 243 W HN 0.522 nan 8.180 nan 0.000 0.502 244 G N -0.425 108.414 108.800 0.064 0.000 2.464 244 G HA2 -0.023 4.018 3.960 0.134 0.000 0.217 244 G HA3 -0.023 4.018 3.960 0.134 0.000 0.217 244 G C 1.415 176.227 174.900 -0.148 0.000 1.138 244 G CA 0.775 45.745 45.100 -0.218 0.000 0.793 244 G HN 0.428 nan 8.290 nan 0.000 0.539 245 A N -0.296 122.504 122.820 -0.033 0.000 2.238 245 A HA 0.282 4.682 4.320 0.134 0.000 0.210 245 A C 1.129 178.687 177.584 -0.043 0.000 1.179 245 A CA 0.475 52.498 52.037 -0.024 0.000 0.827 245 A CB -0.418 18.596 19.000 0.023 0.000 0.856 245 A HN 0.400 nan 8.150 nan 0.000 0.488 246 N N -0.666 117.997 118.700 -0.061 0.000 2.727 246 N HA -0.149 4.671 4.740 0.134 0.000 0.251 246 N C -0.888 174.613 175.510 -0.016 0.000 1.040 246 N CA 0.898 53.923 53.050 -0.041 0.000 0.712 246 N CB -0.611 37.844 38.487 -0.054 0.000 0.912 246 N HN 0.624 nan 8.380 nan 0.000 0.545 247 K N 0.247 120.632 120.400 -0.025 0.000 2.495 247 K HA 0.557 4.957 4.320 0.134 0.000 0.268 247 K C -0.814 175.709 176.600 -0.129 0.000 1.008 247 K CA -0.873 55.382 56.287 -0.052 0.000 0.882 247 K CB 1.423 33.893 32.500 -0.051 0.000 1.443 247 K HN -0.038 nan 8.250 nan 0.000 0.447 248 I N 1.834 122.310 120.570 -0.157 0.000 2.355 248 I HA 0.293 4.543 4.170 0.134 0.000 0.288 248 I C 0.395 176.335 176.117 -0.294 0.000 0.999 248 I CA -0.294 60.853 61.300 -0.254 0.000 1.163 248 I CB 0.944 38.777 38.000 -0.279 0.000 1.316 248 I HN 0.706 nan 8.210 nan 0.000 0.454 249 G N 6.053 114.383 108.800 -0.782 0.000 2.400 249 G HA2 0.569 4.610 3.960 0.134 0.000 0.301 249 G HA3 0.569 4.610 3.960 0.134 0.000 0.301 249 G C -0.395 173.729 174.900 -1.293 0.000 1.154 249 G CA -0.572 43.729 45.100 -1.332 0.000 0.852 249 G HN 0.597 nan 8.290 nan 0.000 0.511 250 R N 2.496 122.484 120.500 -0.855 0.000 2.502 250 R HA 0.331 4.752 4.340 0.134 0.000 0.298 250 R C -1.526 174.454 176.300 -0.533 0.000 1.018 250 R CA -0.789 54.744 56.100 -0.944 0.000 0.899 250 R CB 1.450 30.929 30.300 -1.368 0.000 1.181 250 R HN 0.459 nan 8.270 nan 0.000 0.444 251 L N 5.359 126.337 121.223 -0.408 0.000 2.282 251 L HA 0.348 4.769 4.340 0.134 0.000 0.287 251 L C -0.422 176.175 176.870 -0.455 0.000 1.075 251 L CA 0.124 54.757 54.840 -0.344 0.000 0.839 251 L CB 1.154 43.031 42.059 -0.303 0.000 1.219 251 L HN 0.753 nan 8.230 nan 0.000 0.434 252 T N 0.690 115.020 114.554 -0.374 0.000 2.923 252 T HA 0.317 4.748 4.350 0.134 0.000 0.282 252 T C 0.259 174.811 174.700 -0.246 0.000 1.137 252 T CA -0.256 61.658 62.100 -0.311 0.000 0.958 252 T CB 0.523 69.247 68.868 -0.240 0.000 1.961 252 T HN 0.615 nan 8.240 nan 0.000 0.586 253 S N 0.704 116.303 115.700 -0.169 0.000 2.552 253 S HA 0.114 4.665 4.470 0.134 0.000 0.289 253 S C 0.244 174.763 174.600 -0.135 0.000 1.304 253 S CA -0.126 57.996 58.200 -0.130 0.000 1.063 253 S CB -0.691 62.459 63.200 -0.082 0.000 0.848 253 S HN 0.797 nan 8.310 nan 0.000 0.499 254 N N 1.070 119.696 118.700 -0.122 0.000 2.878 254 N HA -0.202 4.619 4.740 0.134 0.000 0.247 254 N C -0.453 174.945 175.510 -0.187 0.000 1.021 254 N CA 0.693 53.675 53.050 -0.114 0.000 0.873 254 N CB -1.676 36.764 38.487 -0.079 0.000 1.128 254 N HN 0.804 nan 8.380 nan 0.000 0.571 255 N N -1.751 116.777 118.700 -0.287 0.000 2.776 255 N HA -0.170 4.651 4.740 0.134 0.000 0.250 255 N C -0.759 174.518 175.510 -0.388 0.000 1.112 255 N CA 1.069 53.811 53.050 -0.513 0.000 0.733 255 N CB -0.983 36.901 38.487 -1.004 0.000 1.097 255 N HN 0.434 nan 8.380 nan 0.000 0.558 256 I N 1.490 121.912 120.570 -0.246 0.000 2.474 256 I HA 0.229 4.480 4.170 0.134 0.000 0.287 256 I C 1.262 177.269 176.117 -0.184 0.000 1.048 256 I CA -0.387 60.810 61.300 -0.172 0.000 1.383 256 I CB 0.519 38.439 38.000 -0.133 0.000 1.412 256 I HN 0.009 nan 8.210 nan 0.000 0.531 257 I N 5.939 126.432 120.570 -0.128 0.000 2.312 257 I HA 0.220 4.470 4.170 0.134 0.000 0.290 257 I C 0.362 176.372 176.117 -0.179 0.000 1.008 257 I CA -0.413 60.819 61.300 -0.112 0.000 1.226 257 I CB 0.811 38.829 38.000 0.030 0.000 1.371 257 I HN 0.529 nan 8.210 nan 0.000 0.468 258 E N 6.521 126.545 120.200 -0.294 0.000 2.242 258 E HA 0.370 4.800 4.350 0.134 0.000 0.275 258 E C -0.920 175.362 176.600 -0.530 0.000 1.002 258 E CA -0.729 55.414 56.400 -0.429 0.000 0.841 258 E CB 1.437 30.831 29.700 -0.509 0.000 1.109 258 E HN 0.516 nan 8.360 nan 0.000 0.394 259 E N 2.362 122.220 120.200 -0.570 0.000 2.241 259 E HA 0.276 4.707 4.350 0.134 0.000 0.263 259 E C -1.286 175.025 176.600 -0.481 0.000 0.882 259 E CA -0.714 55.418 56.400 -0.447 0.000 0.769 259 E CB 0.979 30.541 29.700 -0.230 0.000 1.185 259 E HN 0.403 nan 8.360 nan 0.000 0.415 260 Y N 2.743 122.964 120.300 -0.132 0.000 2.353 260 Y HA 0.274 4.852 4.550 0.047 0.000 0.340 260 Y C -2.044 173.820 175.900 -0.061 0.000 0.972 260 Y CA -2.668 55.391 58.100 -0.068 0.000 1.157 260 Y CB 1.233 39.672 38.460 -0.035 0.000 1.157 260 Y HN 0.365 nan 8.280 nan 0.000 0.495 261 P HA 0.143 nan 4.420 nan 0.000 0.276 261 P C 0.348 177.692 177.300 0.074 0.000 1.235 261 P CA 0.096 63.224 63.100 0.046 0.000 0.772 261 P CB 1.364 33.081 31.700 0.030 0.000 0.871 262 I N 1.630 122.238 120.570 0.063 0.000 3.735 262 I HA -0.043 4.207 4.170 0.134 0.000 0.310 262 I C 1.718 177.886 176.117 0.084 0.000 1.270 262 I CA 0.399 61.760 61.300 0.102 0.000 1.207 262 I CB -0.475 37.604 38.000 0.133 0.000 1.013 262 I HN 0.423 nan 8.210 nan 0.000 0.452 263 Q N 2.884 122.718 119.800 0.057 0.000 3.034 263 Q HA -0.012 4.408 4.340 0.134 0.000 0.249 263 Q C -0.145 175.877 176.000 0.037 0.000 1.282 263 Q CA -0.080 55.746 55.803 0.038 0.000 0.918 263 Q CB -0.058 28.695 28.738 0.025 0.000 1.772 263 Q HN 0.285 nan 8.270 nan 0.000 0.498 264 I N 4.230 124.828 120.570 0.047 0.000 2.452 264 I HA 0.032 4.282 4.170 0.134 0.000 0.287 264 I C 0.540 176.678 176.117 0.034 0.000 1.079 264 I CA 0.016 61.340 61.300 0.039 0.000 1.387 264 I CB 0.384 38.411 38.000 0.046 0.000 1.404 264 I HN 0.398 nan 8.210 nan 0.000 0.522 265 K N 4.005 124.418 120.400 0.020 0.000 2.355 265 K HA 0.041 4.442 4.320 0.134 0.000 0.270 265 K C 0.627 177.229 176.600 0.004 0.000 1.003 265 K CA -0.247 56.043 56.287 0.006 0.000 0.957 265 K CB 0.149 32.650 32.500 0.000 0.000 0.939 265 K HN 0.598 nan 8.250 nan 0.000 0.482 266 S N 0.083 115.769 115.700 -0.025 0.000 3.550 266 S HA -0.237 4.314 4.470 0.134 0.000 0.372 266 S C 0.821 175.422 174.600 0.002 0.000 0.966 266 S CA 0.641 58.815 58.200 -0.043 0.000 1.229 266 S CB -1.236 61.946 63.200 -0.029 0.000 0.917 266 S HN 0.831 nan 8.310 nan 0.000 0.496 267 A N 1.324 124.159 122.820 0.024 0.000 2.081 267 A HA 0.364 4.764 4.320 0.134 0.000 0.214 267 A C 0.763 178.438 177.584 0.152 0.000 1.158 267 A CA 0.969 53.062 52.037 0.093 0.000 0.724 267 A CB -0.192 18.881 19.000 0.122 0.000 0.826 267 A HN 1.070 nan 8.150 nan 0.000 0.463 268 E N -0.991 119.280 120.200 0.118 0.000 2.313 268 E HA -0.119 4.312 4.350 0.134 0.000 0.190 268 E C -2.540 174.323 176.600 0.438 0.000 1.406 268 E CA 0.154 56.732 56.400 0.297 0.000 0.668 268 E CB -1.636 28.340 29.700 0.459 0.000 1.135 268 E HN 0.406 nan 8.360 nan 0.000 0.375 269 P HA 0.046 nan 4.420 nan 0.000 0.267 269 P C -0.157 177.386 177.300 0.405 0.000 1.205 269 P CA 0.512 63.859 63.100 0.413 0.000 0.765 269 P CB 1.438 33.306 31.700 0.280 0.000 0.828 270 A N 3.891 126.916 122.820 0.343 0.000 2.733 270 A HA 0.689 5.090 4.320 0.134 0.000 0.210 270 A C 0.901 178.716 177.584 0.385 0.000 2.062 270 A CA 0.388 52.559 52.037 0.223 0.000 1.765 270 A CB -0.656 18.284 19.000 -0.099 0.000 1.287 270 A HN 0.519 nan 8.150 nan 0.000 0.395 271 G N -0.469 108.458 108.800 0.213 0.000 2.544 271 G HA2 0.450 4.491 3.960 0.134 0.000 0.242 271 G HA3 0.450 4.491 3.960 0.134 0.000 0.242 271 G C -0.611 174.452 174.900 0.271 0.000 1.247 271 G CA 0.188 45.422 45.100 0.223 0.000 0.840 271 G HN 0.766 nan 8.290 nan 0.000 0.578 272 I N 0.088 120.797 120.570 0.231 0.000 2.752 272 I HA 0.559 4.809 4.170 0.134 0.000 0.295 272 I C -0.722 175.535 176.117 0.233 0.000 1.219 272 I CA -0.634 60.827 61.300 0.268 0.000 1.030 272 I CB 1.800 39.944 38.000 0.239 0.000 1.259 272 I HN 0.757 nan 8.210 nan 0.000 0.423 273 C N 5.622 125.089 119.300 0.279 0.000 3.335 273 C HA 0.732 5.273 4.460 0.134 0.000 0.356 273 C C -1.964 173.247 174.990 0.369 0.000 1.570 273 C CA -0.576 58.608 59.018 0.277 0.000 1.271 273 C CB 1.946 29.821 27.740 0.226 0.000 1.873 273 C HN 0.692 nan 8.230 nan 0.000 0.439 274 F N 2.067 122.109 119.950 0.153 0.000 2.585 274 F HA 0.433 5.039 4.527 0.132 0.000 0.319 274 F C 0.257 176.148 175.800 0.151 0.000 1.165 274 F CA -0.658 57.421 58.000 0.133 0.000 0.949 274 F CB 1.350 40.392 39.000 0.069 0.000 1.218 274 F HN 0.725 nan 8.300 nan 0.000 0.453 275 D N 2.152 122.371 120.400 -0.302 0.000 2.339 275 D HA 0.319 5.039 4.640 0.134 0.000 0.217 275 D C 1.479 177.494 176.300 -0.474 0.000 1.050 275 D CA 0.870 54.721 54.000 -0.248 0.000 0.856 275 D CB 0.634 41.425 40.800 -0.014 0.000 0.922 275 D HN 0.907 nan 8.370 nan 0.000 0.518 276 G N 0.872 108.942 108.800 -1.216 0.000 2.481 276 G HA2 -0.265 3.776 3.960 0.134 0.000 0.200 276 G HA3 -0.265 3.776 3.960 0.134 0.000 0.200 276 G C 0.915 175.466 174.900 -0.582 0.000 1.012 276 G CA 0.339 44.978 45.100 -0.767 0.000 0.676 276 G HN 0.510 nan 8.290 nan 0.000 0.488 277 E N -0.891 118.996 120.200 -0.521 0.000 2.444 277 E HA 0.284 4.715 4.350 0.134 0.000 0.209 277 E C 0.179 176.701 176.600 -0.130 0.000 0.806 277 E CA 0.671 56.966 56.400 -0.176 0.000 1.240 277 E CB 0.668 30.313 29.700 -0.092 0.000 1.238 277 E HN 0.236 nan 8.360 nan 0.000 0.591 278 T N 1.965 116.377 114.554 -0.236 0.000 2.770 278 T HA 0.453 4.883 4.350 0.134 0.000 0.283 278 T C -0.451 174.144 174.700 -0.176 0.000 0.988 278 T CA -0.586 61.364 62.100 -0.249 0.000 0.957 278 T CB 1.294 69.914 68.868 -0.413 0.000 0.930 278 T HN 0.019 nan 8.240 nan 0.000 0.443 279 I N 3.582 124.049 120.570 -0.172 0.000 2.505 279 I HA 0.170 4.421 4.170 0.134 0.000 0.287 279 I C -0.424 175.609 176.117 -0.140 0.000 1.104 279 I CA -0.023 61.197 61.300 -0.133 0.000 1.387 279 I CB 0.041 37.659 38.000 -0.637 0.000 1.404 279 I HN 0.561 nan 8.210 nan 0.000 0.528 280 W N 8.307 129.637 121.300 0.050 0.000 2.469 280 W HA 0.597 5.344 4.660 0.145 0.000 0.320 280 W C -0.479 176.145 176.519 0.174 0.000 1.086 280 W CA -0.543 56.826 57.345 0.040 0.000 1.211 280 W CB 1.120 30.584 29.460 0.006 0.000 1.298 280 W HN 0.319 nan 8.180 nan 0.000 0.525 281 F N 1.035 121.121 119.950 0.226 0.000 2.591 281 F HA 0.876 5.483 4.527 0.134 0.000 0.309 281 F C -0.636 175.277 175.800 0.188 0.000 1.098 281 F CA -2.028 56.082 58.000 0.183 0.000 0.937 281 F CB 0.636 39.709 39.000 0.123 0.000 1.250 281 F HN 0.383 nan 8.300 nan 0.000 0.447 282 A N 5.279 128.267 122.820 0.280 0.000 2.301 282 A HA 0.753 5.154 4.320 0.134 0.000 0.298 282 A C -0.561 177.189 177.584 0.276 0.000 1.185 282 A CA -0.722 51.432 52.037 0.195 0.000 0.830 282 A CB 0.445 19.567 19.000 0.204 0.000 1.112 282 A HN 0.837 nan 8.150 nan 0.000 0.508 283 M N 2.299 122.022 119.600 0.204 0.000 2.114 283 M HA 0.242 4.803 4.480 0.134 0.000 0.332 283 M C 0.766 177.205 176.300 0.231 0.000 1.014 283 M CA -0.275 55.178 55.300 0.255 0.000 0.956 283 M CB 1.691 34.421 32.600 0.217 0.000 1.551 283 M HN 0.997 nan 8.290 nan 0.000 0.427 284 E N 1.635 122.009 120.200 0.291 0.000 2.171 284 E HA -0.155 4.275 4.350 0.134 0.000 0.197 284 E C 0.147 176.871 176.600 0.207 0.000 0.997 284 E CA 1.191 57.769 56.400 0.297 0.000 0.810 284 E CB 0.276 30.203 29.700 0.379 0.000 0.738 284 E HN 0.779 nan 8.360 nan 0.000 0.467 285 C N 2.402 121.811 119.300 0.181 0.000 3.093 285 C HA 0.065 4.606 4.460 0.134 0.000 0.515 285 C C -0.244 174.802 174.990 0.093 0.000 1.253 285 C CA -0.169 58.923 59.018 0.125 0.000 1.476 285 C CB -1.771 26.036 27.740 0.111 0.000 1.873 285 C HN 0.451 nan 8.230 nan 0.000 0.632 286 D N 0.735 121.188 120.400 0.088 0.000 3.068 286 D HA -0.138 4.582 4.640 0.134 0.000 0.218 286 D C 0.144 176.471 176.300 0.046 0.000 1.145 286 D CA 1.281 55.315 54.000 0.057 0.000 0.896 286 D CB -0.958 39.866 40.800 0.040 0.000 1.105 286 D HN 0.774 nan 8.370 nan 0.000 0.423 287 K N -0.689 119.743 120.400 0.053 0.000 2.522 287 K HA 0.735 5.136 4.320 0.134 0.000 0.275 287 K C -1.126 175.474 176.600 -0.000 0.000 1.006 287 K CA -0.956 55.345 56.287 0.023 0.000 0.890 287 K CB 1.947 34.455 32.500 0.014 0.000 1.475 287 K HN -0.083 nan 8.250 nan 0.000 0.441 288 I N 0.784 121.326 120.570 -0.046 0.000 2.447 288 I HA 0.351 4.602 4.170 0.134 0.000 0.287 288 I C -0.363 175.589 176.117 -0.276 0.000 1.023 288 I CA 0.013 61.255 61.300 -0.096 0.000 1.083 288 I CB 2.055 40.080 38.000 0.041 0.000 1.245 288 I HN 0.835 nan 8.210 nan 0.000 0.434 289 G N 6.164 114.529 108.800 -0.725 0.000 2.343 289 G HA2 0.655 4.696 3.960 0.134 0.000 0.319 289 G HA3 0.655 4.696 3.960 0.134 0.000 0.319 289 G C -0.989 173.376 174.900 -0.892 0.000 1.126 289 G CA -0.588 43.849 45.100 -1.105 0.000 0.889 289 G HN 0.566 nan 8.290 nan 0.000 0.457 290 K N 0.764 120.831 120.400 -0.556 0.000 2.316 290 K HA 0.772 5.173 4.320 0.134 0.000 0.251 290 K C -1.739 174.663 176.600 -0.329 0.000 0.934 290 K CA -1.149 54.764 56.287 -0.624 0.000 0.802 290 K CB 2.679 34.524 32.500 -1.093 0.000 1.171 290 K HN 0.317 nan 8.250 nan 0.000 0.426 291 L N 1.679 122.713 121.223 -0.315 0.000 2.504 291 L HA 0.378 4.799 4.340 0.134 0.000 0.265 291 L C -1.577 175.200 176.870 -0.155 0.000 0.975 291 L CA 0.211 54.932 54.840 -0.199 0.000 0.864 291 L CB 1.936 43.859 42.059 -0.227 0.000 1.212 291 L HN 0.867 nan 8.230 nan 0.000 0.416 292 T N 4.955 119.467 114.554 -0.072 0.000 2.918 292 T HA 0.611 5.042 4.350 0.134 0.000 0.286 292 T C -0.458 174.162 174.700 -0.133 0.000 1.026 292 T CA -0.700 61.365 62.100 -0.059 0.000 1.031 292 T CB 1.681 70.469 68.868 -0.132 0.000 1.046 292 T HN 0.563 nan 8.240 nan 0.000 0.479 293 L N 2.073 123.028 121.223 -0.447 0.000 2.350 293 L HA 0.861 5.282 4.340 0.134 0.000 0.275 293 L C -0.472 176.124 176.870 -0.457 0.000 1.099 293 L CA -0.582 53.651 54.840 -1.012 0.000 0.808 293 L CB 0.041 41.228 42.059 -1.454 0.000 1.149 293 L HN 0.887 nan 8.230 nan 0.000 0.442 294 I N 0.000 120.348 120.570 -0.370 0.000 2.984 294 I HA 0.000 4.251 4.170 0.134 0.000 0.288 294 I CA 0.000 61.179 61.300 -0.202 0.000 1.566 294 I CB 0.000 37.914 38.000 -0.143 0.000 1.214 294 I HN 0.000 nan 8.210 nan 0.000 0.494